diff --git a/.gitattributes b/.gitattributes index e900c9c66739fa13fe36210a160acfbed85618ac..ed55d826aface7483a156ec986e051b4756db446 100644 --- a/.gitattributes +++ b/.gitattributes @@ -43,3 +43,54 @@ Semantic/Multimodal[[:space:]]Molecular[[:space:]]Reasoning/Semantic_0d4b_250725 Semantic/Multimodal[[:space:]]Molecular[[:space:]]Reasoning/Semantic_0d4b_250725_123942_q.png filter=lfs diff=lfs merge=lfs -text Semantic/Multimodal[[:space:]]Molecular[[:space:]]Reasoning/Semantic_0d4b_250725_125428_q.png filter=lfs diff=lfs merge=lfs -text Semantic/Multimodal[[:space:]]Molecular[[:space:]]Reasoning/Semantic_0d4b_250725_120853_q.png filter=lfs diff=lfs merge=lfs -text +data/Perception/Elemental[[:space:]]Composition[[:space:]]Prediction/Perception_bfd4_250725_155920_q.png filter=lfs diff=lfs merge=lfs -text +data/Perception/Elemental[[:space:]]Composition[[:space:]]Prediction/Perception_bfd4_250725_160259_q.png filter=lfs diff=lfs merge=lfs -text 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0000000000000000000000000000000000000000..bca4fae081882ce943cb6402a42becfb9d86b37c Binary files /dev/null and b/data/Generation/.DS_Store differ diff --git a/data/Generation/De Novo Generation/De_novo_Generation_datasets.json b/data/Generation/De Novo Generation/De_novo_Generation_datasets.json new file mode 100644 index 0000000000000000000000000000000000000000..9971ee1b17720a9f9720dbe8d2455f62aba03ab8 --- /dev/null +++ b/data/Generation/De Novo Generation/De_novo_Generation_datasets.json @@ -0,0 +1,211 @@ +[ + { + "id": "Generation_85d9_250724_154141_733557_0", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.3361 a.u.", + "choices": [], + "answer": "OC1CCC1", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733667_1", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.3557 a.u.", + "choices": [], + "answer": "CC1OC1C", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733722_2", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.3011 a.u.", + "choices": [], + "answer": "OC1CC1O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733773_3", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.4056 a.u.", + "choices": [], + "answer": "C1C2CC1C2", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733821_4", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.3174 a.u.", + "choices": [], + "answer": "OCCC#C", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733865_5", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.3237 a.u.", + "choices": [], + "answer": "OCCC#N", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733908_6", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.2292 a.u.", + "choices": [], + "answer": "CCCC=O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733953_7", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a HOMO-LUMO energy gap of 0.2834 a.u.", + "choices": [], + "answer": "CCNC=O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_733996_8", + "image_path": [], + "question": "A molecule needs to be generated in the form of a picture, with a HOMO-LUMO energy gap of 0.2868 a.u.", + "choices": [], + "answer": "data/Generation/De Novo Generation/Generation_85d9_250724_154141_733996_8_answer.png", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_751062_9", + "image_path": [], + "question": "A molecule needs to be generated in the form of a picture, with a HOMO-LUMO energy gap of 0.2928 a.u.", + "choices": [], + "answer": "data/Generation/De Novo Generation/Generation_85d9_250724_154141_751062_9_answer.png", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752180_10", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.082749 a.u.", + "choices": [], + "answer": "NC(=O)CC#C", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752245_11", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.072367 a.u.", + "choices": [], + "answer": "NC(=O)CC#N", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752294_12", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.096761 a.u.", + "choices": [], + "answer": "CC(=N)NC=O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752339_13", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.083113 a.u.", + "choices": [], + "answer": "CC(=N)OC=O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752382_14", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.09322 a.u.", + "choices": [], + "answer": "CC(=O)CC=O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752424_15", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.095742 a.u.", + "choices": [], + "answer": "CC(=O)NC=N", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752468_16", + "image_path": [], + "question": "A molecule needs to be generated in the form of a SMILES string, with a zero point energy gap of 0.083351 a.u.", + "choices": [], + "answer": "CC(=O)NC=O", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_752511_17", + "image_path": [], + "question": "A molecule needs to be generated in the form of a picture, with a zero point energy gap of 0.083216 a.u.", + "choices": [], + "answer": "data/Generation/De Novo Generation/Generation_85d9_250724_154141_752511_17_answer.png", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + }, + { + "id": "Generation_85d9_250724_154141_753312_18", + "image_path": [], + "question": "A molecule needs to be generated in the form of a picture, with a zero point energy gap of 0.08593 a.u.", + "choices": [], + "answer": "data/Generation/De Novo Generation/Generation_85d9_250724_154141_753312_18_answer.png", + "category": "Generation", + "sub_category": "De Novo Generation", + "source": "", + "timestamp": "2025-07-24 15:41:41" + } +] \ No newline at end of file diff --git a/data/Generation/De Novo Generation/Generation_85d9_250724_154141_733996_8_answer.png b/data/Generation/De Novo 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"Generation_45c8_250722_150428", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150428_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150428_q_2.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150428_q_3.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150428_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:04:28" + }, + { + "id": "Generation_45c8_250722_150456", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150456_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150456_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150456_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:04:56" + }, + { + "id": "Generation_45c8_250722_150520", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150520_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150520_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150520_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:05:20" + }, + { + "id": "Generation_45c8_250722_150548", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150548_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150548_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150548_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:05:48" + }, + { + "id": "Generation_45c8_250722_150616", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150616_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150616_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150616_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:06:16" + }, + { + "id": "Generation_45c8_250722_150646", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150646_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150646_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150646_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:06:46" + }, + { + "id": "Generation_45c8_250722_150714", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150714_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150714_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150714_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:07:14" + }, + { + "id": "Generation_45c8_250722_150740", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150740_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150740_q_2.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150740_q_3.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150740_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:07:40" + }, + { + "id": "Generation_45c8_250722_150806", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150806_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150806_q_2.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150806_q_3.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150806_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:08:06" + }, + { + "id": "Generation_45c8_250722_150839", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150839_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150839_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150839_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:08:39" + }, + { + "id": "Generation_45c8_250722_150905", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150905_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150905_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150905_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:09:05" + }, + { + "id": "Generation_45c8_250722_150929", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_150929_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_150929_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_150929_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:09:29" + }, + { + "id": "Generation_45c8_250722_151000", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151000_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151000_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151000_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:10:00" + }, + { + "id": "Generation_45c8_250722_151029", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151029_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151029_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151029_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:10:29" + }, + { + "id": "Generation_45c8_250722_151055", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151055_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151055_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151055_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:10:55" + }, + { + "id": "Generation_45c8_250722_151122", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151122_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151122_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151122_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:11:22" + }, + { + "id": "Generation_45c8_250722_151201", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151201_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151201_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151201_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:12:01" + }, + { + "id": "Generation_45c8_250722_151224", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151224_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151224_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151224_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:12:24" + }, + { + "id": "Generation_45c8_250722_151246", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151246_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151246_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151246_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:12:46" + }, + { + "id": "Generation_45c8_250722_151308", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151308_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151308_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151308_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:13:08" + }, + { + "id": "Generation_45c8_250722_151331", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151331_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151331_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151331_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:13:31" + }, + { + "id": "Generation_45c8_250722_151357", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151357_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151357_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151357_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:13:57" + }, + { + "id": "Generation_45c8_250722_151418", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151418_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151418_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151418_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:14:18" + }, + { + "id": "Generation_45c8_250722_151448", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151448_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151448_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151448_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:14:48" + }, + { + "id": "Generation_45c8_250722_151514", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151514_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151514_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151514_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:15:14" + }, + { + "id": "Generation_45c8_250722_151539", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151539_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151539_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151539_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:15:39" + }, + { + "id": "Generation_45c8_250722_151601", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151601_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151601_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151601_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:16:01" + }, + { + "id": "Generation_45c8_250722_151626", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151626_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151626_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151626_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:16:26" + }, + { + "id": "Generation_45c8_250722_151646", + "image_path": [ + "data/Generation/Forward Problems/Generation_45c8_250722_151646_q_1.png", + "data/Generation/Forward Problems/Generation_45c8_250722_151646_q_2.png" + ], + "question": "Please describe the structural characteristics of the target molecule in a paragraph based on the provided NMR images, and generate the structural formula of the molecule.", + "choices": [], + "answer": "data/Generation/Forward Problems/Generation_45c8_250722_151646_answer.png", + "category": "Generation", + "sub_category": "Forward Problems", + "source": "", + "timestamp": "2025-07-22 15:16:46" + }, + { + "id": "Generation_45c8_250722_151712", + "image_path": [ + "data/Generation/Forward 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based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_277254_10_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_287135_11", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_287135_11_q.png" + ], + "question": "Generate the 13C NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_287135_11_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_297668_12", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_297668_12_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_297668_12_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_302933_13", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_302933_13_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_302933_13_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_311704_14", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_311704_14_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_311704_14_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_317574_15", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_317574_15_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_317574_15_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_322792_16", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_322792_16_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_322792_16_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_327894_17", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_327894_17_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_327894_17_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_332971_18", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_332971_18_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_332971_18_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + }, + { + "id": "Generation_ce65_250723_233913_337846_19", + "image_path": [ + "data/Generation/Inverse Problems/Generation_ce65_250723_233913_337846_19_q.png" + ], + "question": "Generate the proton NMR spectrum of the molecule based on the given structural information.", + "choices": [], + "answer": "data/Generation/Inverse Problems/Generation_ce65_250723_233913_337846_19_answer.png", + "category": "Generation", + "sub_category": "Inverse Problems", + "source": "", + "timestamp": "2025-07-23 23:39:13" + } +] \ No newline at end of file diff --git a/data/Perception/Basic Property Prediction/Basic_Property_Prediction_datasets.json b/data/Perception/Basic Property Prediction/Basic_Property_Prediction_datasets.json new file mode 100644 index 0000000000000000000000000000000000000000..6d4ba8912e45eda2fe1fa2b78068be4dd06975d0 --- /dev/null +++ b/data/Perception/Basic Property Prediction/Basic_Property_Prediction_datasets.json @@ -0,0 +1,614 @@ +[ + { + "id": "Perception_a9cf_250723_235951_318294_0", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_318294_0_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "85", + "90", + "120", + "133" + ], + "answer": "133", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_328875_1", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_328875_1_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "44", + "55", + "73", + "90" + ], + "answer": "73", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_401442_7", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_401442_7_q.png" + ], + "question": "Given the mass spectrum image, what is the molecular ion peak (m/z) observed for this compound?", + "choices": [ + "42", + "43", + "53", + "55" + ], + "answer": "53", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_411019_8", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_411019_8_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "85", + "90", + "123", + "153" + ], + "answer": "153", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_437740_10", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_437740_10_q.png" + ], + "question": "Given the mass spectrum image, what is the base peak (most intense peak) observed for this compound?", + "choices": [ + "40", + "51", + "79", + "119" + ], + "answer": "119", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_447882_11", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_447882_11_q.png" + ], + "question": "Given the mass spectrum image, what is the base peak observed for this compound?", + "choices": [ + "116", + "156", + "184", + "244" + ], + "answer": "156", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_468343_12", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_468343_12_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "43", + "55", + "57", + "60" + ], + "answer": "57", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_478142_13", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_478142_13_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "85", + "91", + "120", + "150" + ], + "answer": "91", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_508442_15", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_508442_15_q.png" + ], + "question": "Based on the mass spectrum image, what is the base peak (highest intensity peak) observed for this compound?", + "choices": [ + "41", + "39", + "57", + "87" + ], + "answer": "41", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_528318_17", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_528318_17_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "59", + "64", + "70", + "80" + ], + "answer": "59", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_549146_18", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_549146_18_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "85", + "90", + "120", + "150" + ], + "answer": "85", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_582543_21", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_582543_21_q.png" + ], + "question": "Given the mass spectrum image, what is the molecular ion peak (m/z) for this compound?", + "choices": [ + "65", + "91", + "120", + "150" + ], + "answer": "91", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_627781_25", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_627781_25_q.png" + ], + "question": "Given the mass spectrum image, what is the base peak (most abundant ion peak) observed for this compound?", + "choices": [ + "39", + "41", + "51", + "65" + ], + "answer": "51", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_639083_26", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_639083_26_q.png" + ], + "question": "Given the mass spectrum image, what is the highest mass-to-charge (m/z) peak observed for this compound?", + "choices": [ + "73", + "75", + "120", + "135" + ], + "answer": "135", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_649288_27", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_649288_27_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for the compound C2H4Cl2?", + "choices": [ + "60", + "70", + "85", + "98" + ], + "answer": "98", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_671025_29", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_671025_29_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "150", + "161", + "170", + "180" + ], + "answer": "161", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_715090_33", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_715090_33_q.png" + ], + "question": "Given the mass spectrum image, what is the molecular ion peak (m/z) observed for this compound?", + "choices": [ + "51", + "65", + "91", + "105" + ], + "answer": "91", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_725111_34", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_725111_34_q.png" + ], + "question": "Given the mass spectrum image, what is the molecular ion peak (m/z) observed for this compound?", + "choices": [ + "63", + "76", + "152", + "180" + ], + "answer": "180", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_747961_35", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_747961_35_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "79", + "51", + "63", + "77" + ], + "answer": "79", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_758480_36", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_758480_36_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "90", + "100", + "145", + "160" + ], + "answer": "145", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_768635_37", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_768635_37_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "39", + "54", + "55", + "56" + ], + "answer": "56", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_788070_39", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_788070_39_q.png" + ], + "question": "Given the carbon-13 NMR spectrum image, what is the most likely chemical shift range for the aromatic carbon atoms in this compound?", + "choices": [ + "0-50 ppm", + "50-100 ppm", + "100-150 ppm", + "150-200 ppm" + ], + "answer": "100-150 ppm", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_849336_42", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_849336_42_q.png" + ], + "question": "Given the infrared spectrum image, what type of bond is most likely present in the compound, indicated by the strong absorption around 3000 cm⁻¹?", + "choices": [ + "C-H bond", + "O-H bond", + "N-H bond", + "C=O bond" + ], + "answer": "C-H bond", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_862171_43", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_862171_43_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "44", + "45", + "56", + "57" + ], + "answer": "57", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_872460_44", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_872460_44_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "105", + "115", + "125", + "135" + ], + "answer": "115", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_890820_45", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_890820_45_q.png" + ], + "question": "Given the infrared spectrum image, a strong peak around 1700 cm⁻¹ is observed. What functional group is most likely present in the molecule?", + "choices": [ + "Alcohol", + "Alkene", + "Ester", + "Amine" + ], + "answer": "Ester", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_913323_47", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_913323_47_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "95", + "107", + "121", + "135" + ], + "answer": "135", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_935421_49", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_935421_49_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "51", + "65", + "67", + "70" + ], + "answer": "65", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_945285_50", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_945285_50_q.png" + ], + "question": "Given the infrared spectrum image, which functional group is most likely present in the compound based on the observed peaks?", + "choices": [ + "Carbonyl group", + "Amine group", + "Alcohol group", + "Alkene group" + ], + "answer": "Carbonyl group", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235951_990334_54", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_990334_54_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "45", + "43", + "60", + "61" + ], + "answer": "61", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_a9cf_250723_235952_000699_55", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235952_000699_55_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "85", + "107", + "120", + "150" + ], + "answer": "107", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Perception_a9cf_250723_235952_024452_56", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235952_024452_56_q.png" + ], + "question": "Given the infrared spectrum image, there are significant peaks around 3000 cm⁻¹ and several peaks between 1500-1600 cm⁻¹. What does this suggest about the presence of functional groups in the compound?", + "choices": [ + "Alcohols and alkenes", + "Carboxylic acids and aldehydes", + "Amines and ethers", + "Esters and aromatic rings" + ], + "answer": "Esters and aromatic rings", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Perception_a9cf_250723_235952_041230_57", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235952_041230_57_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion peak (m/z) observed for this compound?", + "choices": [ + "85", + "90", + "141", + "150" + ], + "answer": "141", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Perception_a9cf_250723_235952_064577_59", + "image_path": [ + "data/Perception/Basic Property Prediction/Perception_a9cf_250723_235952_064577_59_q.png" + ], + "question": "Given the infrared spectrum image, there is a significant peak in the 3000 cm⁻¹ region. What functional group is likely present in the compound?", + "choices": [ + "Alkane", + "Alkene", + "Alkyne", + "Aromatic" + ], + "answer": "Alkene", + "category": "Perception", + "sub_category": "Basic Property Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:52" + } +] \ No newline at end of file diff --git a/data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_318294_0_q.png b/data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_318294_0_q.png new file mode 100644 index 0000000000000000000000000000000000000000..c6c092e10eb32b7886ce78d7ed942bcb3cbf7307 Binary files /dev/null and b/data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_318294_0_q.png differ diff --git a/data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_328875_1_q.png b/data/Perception/Basic Property Prediction/Perception_a9cf_250723_235951_328875_1_q.png new file mode 100644 index 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"data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_001768_2_q.png" + ], + "question": "Observe the provided mass spectrum image. The significant M+2 peak suggests the presence of which element?", + "choices": [ + "Fluorine (F)", + "Chlorine (Cl)", + "Bromine (Br)", + "Iodine (I)" + ], + "answer": "Chlorine (Cl)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_014372_3", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_014372_3_q.png" + ], + "question": "Given the mass spectrum image, what is the molecular ion peak (M+) of the compound?", + "choices": [ + "119", + "117", + "121", + "122" + ], + "answer": "117", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_026254_4", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_026254_4_q.png" + ], + "question": "Given the mass spectrum image, what element is likely present in the compound based on the significant M+2 peak observed?", + "choices": [ + "Sulfur (S)", + "Bromine (Br)", + "Chlorine (Cl)", + "Iodine (I)" + ], + "answer": "Chlorine (Cl)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_061230_6", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_061230_6_q.png" + ], + "question": "Observe the provided mass spectrum image. What is the likely explanation for the significant peak at m/z 91?", + "choices": [ + "Presence of a chlorine atom", + "Fragmentation of the molecular ion", + "Presence of a sulfur atom", + "Isotopic pattern of bromine" + ], + "answer": "Fragmentation of the molecular ion", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_081610_8", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_081610_8_q.png" + ], + "question": "Given the mass spectrum image, what is the most likely molecular ion (M) peak observed?", + "choices": [ + "65", + "79", + "105", + "121" + ], + "answer": "105", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_141114_13", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_141114_13_q.png" + ], + "question": "Based on the mass spectrum image, what element is most likely present in the compound due to the observed isotopic pattern near the molecular ion peak?", + "choices": [ + "Carbon (C)", + "Chlorine (Cl)", + "Bromine (Br)", + "Oxygen (O)" + ], + "answer": "Bromine (Br)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_163696_15", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_163696_15_q.png" + ], + "question": "Given the mass spectrum image, which halogen is most likely present in the compound based on the observed isotopic pattern?", + "choices": [ + "Fluorine (F)", + "Chlorine (Cl)", + "Bromine (Br)", + "Iodine (I)" + ], + "answer": "Bromine (Br)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_173222_16", + "image_path": [], + "question": "Given the mass spectrum image, what halogen atom is most likely absent in the compound based on the observed isotopic pattern?", + "choices": [ + "Fluorine (F)", + "Chlorine (Cl)", + "Bromine (Br)", + "Iodine (I)" + ], + "answer": "Chlorine (Cl)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_173482_17", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_173482_17_q.png" + ], + "question": "Observe the provided mass spectrum image. The prominent peak at m/z 57 suggests the presence of which molecular fragment?", + "choices": [ + "C4H9+", + "C8H18+", + "C7H15O+", + "C8H18O+" + ], + "answer": "C4H9+", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_204298_20", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_204298_20_q.png" + ], + "question": "Given the mass spectrum image, which element is most likely responsible for the observed isotopic pattern with peaks at m/z 41, 43, and 57?", + "choices": [ + "Carbon (C)", + "Hydrogen (H)", + "Oxygen (O)", + "Sulfur (S)" + ], + "answer": "Carbon (C)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_234188_23", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_234188_23_q.png" + ], + "question": "Given the mass spectrum image, which element's presence is suggested by the observed isotopic pattern?", + "choices": [ + "Fluorine (F)", + "Chlorine (Cl)", + "Bromine (Br)", + "Iodine (I)" + ], + "answer": "Bromine (Br)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250723_235951_306325_29", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235951_306325_29_q.png" + ], + "question": "Given the mass spectrum image, which element is most likely present in the compound based on the significant M+2 peak observed?", + "choices": [ + "Sulfur (S)", + "Bromine (Br)", + "Chlorine (Cl)", + "Iodine (I)" + ], + "answer": "Bromine (Br)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-23 23:59:51" + }, + { + "id": "Perception_bfd4_250725_155920", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_155920_q.png" + ], + "question": "The strong signal in the Raman spectrum in the 2800-3100 cm⁻¹ region is a typical characteristic of C-H bonds. This indicates that which two elements must be present in the compound?", + "choices": [ + "C and O", + "C and H", + "N and H", + "S and H" + ], + "answer": "C and H", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 15:59:20" + }, + { + "id": "Perception_bfd4_250725_160259", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_160259_q.png" + ], + "question": "Observe the sharp, strong peak located at about 3500 cm⁻¹ in the Raman spectrum. Which type of chemical bond does this signal most strongly prove to exist?", + "choices": [ + "N-H", + "C-H", + "S-H", + "O-H" + ], + "answer": "O-H", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:02:59" + }, + { + "id": "Perception_bfd4_250725_160602", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_160602_q.png" + ], + "question": "The Raman spectrum of the molecule simultaneously shows the O-H peak and the terminal alkyne C≡C-H peak. What is it most likely to be?", + "choices": [ + "Alkynol", + "Alkynone", + "Cyanohydrin", + "Carboxylic Acid" + ], + "answer": "Alkynol", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:06:02" + }, + { + "id": "Perception_bfd4_250725_161002", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_161002_q.png" + ], + "question": "Observe the abnormal strong signal peak at around 2200 cm⁻¹ in the Raman spectrum. The existence of this peak most directly proves that the compound contains which element?", + "choices": [ + "O", + "S", + "N", + "F" + ], + "answer": "N", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:10:02" + }, + { + "id": "Perception_bfd4_250725_162328", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_162328_q.png" + ], + "question": "Based on the simultaneous presence of signals from the N-H bond in the spectrum (~3500 cm⁻¹) and unsaturated C-H bonds (~3050 cm⁻¹), it can be inferred that the compound must be composed of which elements?", + "choices": [ + "C H O", + "C H N", + "C N O", + "H O N" + ], + "answer": "C H N", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:23:28" + }, + { + "id": "Perception_bfd4_250725_162756", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_162756_q.png" + ], + "question": "By analyzing the O-H bond (around 3650 cm⁻¹) and C-H bond (2800-3000 cm⁻¹) signals in the spectrum, can it clearly infer what the elemental composition of the molecule is?", + "choices": [ + "C H O", + "C H N", + "C N O", + "H O N" + ], + "answer": "C H O", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:27:56" + }, + { + "id": "Perception_bfd4_250725_163305", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_163305_q.png" + ], + "question": "There is no significant signal in this spectrum in the 3200-3600 cm⁻¹ region. This evidence strongly rules out the presence of which functional group?", + "choices": [ + "C-H", + "C≡N", + "O-H", + "C-C" + ], + "answer": "O-H", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:33:05" + }, + { + "id": "Perception_bfd4_250725_163707", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_163707_q.png" + ], + "question": "The spectrum has no signal in the 3200-3600 cm⁻¹ region. Which of the following elements is the evidence of 'no signal' helping us to exclude as existing in the form of common functional groups?", + "choices": [ + "O", + "N", + "C", + "S" + ], + "answer": "O", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:37:07" + }, + { + "id": "Perception_bfd4_250725_164255", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_164255_q.png" + ], + "question": "The peak at ~3300 cm⁻¹ in the spectrum may be characteristic of which bond? How does this help in determining the element composition?", + "choices": [ + "C-H bond,indicating the presence of carbon", + "N-H bond,indicating the possible presence of nitrogen", + "O-H bond,indicating the presence of oxygen", + "S-H bond,indicating the presence of sulfur" + ], + "answer": "N-H bond,indicating the possible presence of nitrogen", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:42:55" + }, + { + "id": "Perception_bfd4_250725_165123", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_165123_q.png" + ], + "question": "The sharp peak located at about 3650 cm⁻¹ in the spectrum is a characteristic of which type of chemical bond, thereby proving the presence of which element?", + "choices": [ + "C-H,C", + "O-H,O", + "N-H,N", + "S-H,S" + ], + "answer": "O-H,O", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 16:51:23" + }, + { + "id": "Perception_bfd4_250725_171420", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_171420_q.png" + ], + "question": "Which of the following groups is most likely to be contained in the elemental composition of a compound with such UV-Vis absorption spectrum?", + "choices": [ + "Only contains carbon and hydrogen (C,H)", + "Contains carbon,hydrogen, and at least one heteroatom (such as O,N)", + "Only contains metallic elements", + "Only contains halogens and hydrogen" + ], + "answer": "Contains carbon,hydrogen, and at least one heteroatom (such as O,N),", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 17:14:20" + }, + { + "id": "Perception_bfd4_250725_172639", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_172639_q.png" + ], + "question": "Observing the UV-Vis spectrum, the absorption peak at 6-8 nm suggests the presence of which functional group?", + "choices": [ + "Carbonyl (C=O)", + "Hydroxyl (OH)", + "Amino (NH₂)", + "Thiol (SH)" + ], + "answer": "Carbonyl (C=O)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 17:26:39" + }, + { + "id": "Perception_bfd4_250725_173111", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_173111_q.png" + ], + "question": "Based on the provided UV-Vis spectrum, which element is most likely indicated by the strong absorption peak near 7 nm?", + "choices": [ + "Nitrogen (N)", + "Oxygen (O)", + "Sulfur (S)", + "Carbon (C)" + ], + "answer": "Oxygen (O)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 17:31:11" + }, + { + "id": "Perception_bfd4_250725_173410", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_173410_q.png" + ], + "question": "The compound's absorption extending to a long wavelength of 8 nm suggests an extended conjugated system built from which element?", + "choices": [ + "Carbon (C)", + "Nitrogen (N)", + "Phosphorus (P)", + "Boron (B)" + ], + "answer": "Carbon (C)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 17:34:10" + }, + { + "id": "Perception_bfd4_250725_173850", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_173850_q.png" + ], + "question": "The absorption pattern shown in this UV-Vis spectrum most likely corresponds to an unsaturated compound containing which element?", + "choices": [ + "Carbon (C)", + "Oxygen (O)", + "Nitrogen (N)", + "Silicon (Si)" + ], + "answer": "Oxygen (O)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 17:38:50" + }, + { + "id": "Perception_bfd4_250725_181204", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_181204_q.png" + ], + "question": "The sharp absorption peak at approximately 5.8 nm in the spectrum indicates that the substance strongly absorbs at a specific wavelength. Which type of electronic transition does this most likely correspond to?", + "choices": [ + "Transition from π to π* in organic molecules", + "d-d transition in transition metal compounds", + "Excitation of inner (core) electrons in atoms or ions", + "Vibration of solvent molecules" + ], + "answer": "Excitation of inner (core) electrons in atoms or ions", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:12:04" + }, + { + "id": "Perception_bfd4_250725_181556", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_181556_q.png" + ], + "question": "According to the provided UV-visible spectrum, which of the following statements about the element composition is correct?", + "choices": [ + "The molecule contains bromine.", + "The molecule contains a large conjugated π system.", + "It is not possible to determine the elemental composition from this spectrum alone.", + "The molecule is an organometallic compound." + ], + "answer": "It is not possible to determine the elemental composition from this spectrum alone.", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:15:56" + }, + { + "id": "Perception_bfd4_250725_182536", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_182536_q.png" + ], + "question": "The HSQC experiment displays correlations between which two types of nuclei?", + "choices": [ + "¹H and ¹H", + "¹³C and ¹³C", + "¹H and ¹³C that are one bond apart", + "¹H and ¹⁵N" + ], + "answer": "¹H and ¹³C that are one bond apart", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:25:36" + }, + { + "id": "Perception_bfd4_250725_182821", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_182821_q.png" + ], + "question": "The dense group of signals between ¹H 3-6 ppm and ¹³C 20-70 ppm is characteristic of what kind of structural motif?", + "choices": [ + "Aromatic rings", + "Long aliphatic chains (e.g.", + "octane)", + "Sugar-like structures (C-H groups adjacent to oxygen)", + "Carbonyl groups" + ], + "answer": "Sugar-like structures (C-H groups adjacent to oxygen)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:28:21" + }, + { + "id": "Perception_bfd4_250725_183059", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_183059_q.png" + ], + "question": "What is indicated by the complete absence of signals in the upfield region (e.g., ¹H chemical shift from 0 to 4 ppm)?", + "choices": [ + "The molecule is very large.", + "The spectrum was recorded in water.", + "The molecule lacks common aliphatic C-H groups (like methyl or methylene).", + "The instrument's magnetic field is weak." + ], + "answer": "The molecule lacks common aliphatic C-H groups (like methyl or methylene).", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:30:59" + }, + { + "id": "Perception_bfd4_250725_183330", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_183330_q.png" + ], + "question": "In the provided HSQC spectrum, what type of protons are most likely represented by the signals appearing at ¹H chemical shifts greater than 10 ppm?", + "choices": [ + "Aliphatic protons (-CH3,-CH2)", + "Aromatic or Indole-like protons", + "Protons of an alcohol group (-OH)", + "Vinylic protons (-C=CH-)" + ], + "answer": "Aromatic or Indole-like protons", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:33:30" + }, + { + "id": "Perception_bfd4_250725_183633", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_183633_q.png" + ], + "question": "The cluster of signals between ¹H 4-6 ppm and ¹³C 40-60 ppm most likely corresponds to what type of C-H environments?", + "choices": [ + "Methyl groups (-CH3) in a highly shielded environment", + "C-H groups adjacent to electron-withdrawing groups (e.g.,-O-, -N-, halogens)", + "Aromatic C-H groups", + "Terminal alkyne protons" + ], + "answer": "C-H groups adjacent to electron-withdrawing groups (e.g., -O-, -N-, halogens)", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:36:33" + }, + { + "id": "Perception_bfd4_250725_184014", + "image_path": [ + "data/Perception/Elemental Composition Prediction/Perception_bfd4_250725_184014_q.png" + ], + "question": "What do the correlation signals appearing around ¹H ~2.5 ppm and ¹³C ~20-30 ppm likely represent?", + "choices": [ + "Protons on a benzene ring.", + "Standard aliphatic groups (e.g.-CH2- or -CH3) not attached to strongly electronegative atoms.", + "Vinylic protons.", + "Exchangeable protons like -OH or -NH", + "which are not visible in HSQC." + ], + "answer": "Standard aliphatic groups (e.g., -CH2- or -CH3) not attached to strongly electronegative atoms.", + "category": "Perception", + "sub_category": "Elemental Composition Prediction", + "source": "", + "timestamp": "2025-07-25 18:40:14" + } +] \ No newline at end of file diff --git a/data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235950_981938_1_q.png b/data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235950_981938_1_q.png new file mode 100644 index 0000000000000000000000000000000000000000..2021d74a143c86676bf1947b126df9bc90e1214f Binary files /dev/null and b/data/Perception/Elemental Composition Prediction/Perception_bfd4_250723_235950_981938_1_q.png differ diff --git a/data/Perception/Elemental Composition 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Assignment/Perception_7eb1_250723_110558_003092_0_q.png" + ], + "question": "Given the chemical formula C14H12O2 (C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2). Observe this H-NMR spectrum. The singlet peak around ~7.3 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "-OH group", + "Aromatic protons" + ], + "answer": "Aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_039550_1", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_039550_1_q.png" + ], + "question": "Given the chemical formula C4H4N2 (C(CC#N)C#N). In this H-NMR spectrum, the singlet peak around ~2.0 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group (CH3)", + "Methylene group (CH2)", + "Nitrile group (C#N)", + "Aromatic protons" + ], + "answer": "Methylene group (CH2)", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_068340_2", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_068340_2_q.png" + ], + "question": "Given the SMILES CC1=CC(=C(C(=C1)C)C). In this HNMR spectrum, the singlet peak around ~1.5 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Terminal methyl group (CH3)", + "Methine group (CH)", + "Methylene group (CH2)", + "Aromatic protons" + ], + "answer": "Terminal methyl group (CH3)", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_094602_3", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_094602_3_q.png" + ], + "question": "Given the chemical formula C9H11Br. Observe this H-NMR spectrum. The triplet peak around ~4.3 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Aromatic protons", + "Protons adjacent to Br", + "-CH3 group", + "Protons on the double bond" + ], + "answer": "Protons adjacent to Br", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_126148_4", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_126148_4_q.png" + ], + "question": "Given the chemical formula C10H7Cl (C1=CC=C2C=C(C=CC2=C1)Cl). Observe this HNMR spectrum. The singlet peak around ~6.8 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Aromatic CH adjacent to Cl", + "Aromatic CH next to a double bond", + "Aliphatic CH3 group", + "CH2 group" + ], + "answer": "Aromatic CH next to a double bond", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_159010_5", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_159010_5_q.png" + ], + "question": "Given the chemical formula C9H8O (C1CC(=O)C2=CC=CC=C21). Observe this H-NMR spectrum. The singlet peak around ~7.5 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Methylene group", + "Aromatic protons", + "Keto proton" + ], + "answer": "Aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_222397_7", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_222397_7_q.png" + ], + "question": "Given the chemical formula C6H10O3 (CC1(CCOC(=O)C1)O). Observe this H-NMR spectrum. The quartet peak around ~3.5 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "-OH group", + "Aromatic ring" + ], + "answer": "-CH2 group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_290416_9", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_290416_9_q.png" + ], + "question": "Given the chemical formula C4H8O3 (CCOC(=O)CO), observe this H-NMR spectrum. The quartet peak around ~4.1 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group adjacent to O", + "-OH group", + "Carbonyl adjacent protons" + ], + "answer": "-CH2 group adjacent to O", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_507008_11", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_507008_11_q.png" + ], + "question": "Given the chemical formula C5H4O3, observe this H-NMR spectrum. The singlet peak around ~7.3 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Aromatic hydrogen", + "Methoxy hydrogen", + "Aldehyde hydrogen", + "Hydroxyl hydrogen" + ], + "answer": "Aromatic hydrogen", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_611310_14", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_611310_14_q.png" + ], + "question": "Given the chemical formula C8H14O4. Observe this H-NMR spectrum. The singlet peak around ~3.5 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "-OCH3 group", + "Aromatic proton" + ], + "answer": "-OCH3 group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_662131_16", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_662131_16_q.png" + ], + "question": "Given the chemical formula C6H11ClO2 (CC(=O)OCCCCCl). Observe this H-NMR spectrum. The triplet peak around ~1.6 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group adjacent to Cl", + "-CH2 group adjacent to carbonyl", + "Aromatic protons" + ], + "answer": "-CH2 group adjacent to Cl", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_694071_17", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_694071_17_q.png" + ], + "question": "Given the chemical formula C10H16, observe this H-NMR spectrum. The quartet peak around ~1.4 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "-CH group", + "Aromatic protons" + ], + "answer": "-CH2 group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_838733_18", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_838733_18_q.png" + ], + "question": "Given the chemical formula C6H5F. Observe this H-NMR spectrum. The singlet peak around ~7.3 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Fluoro-substituted carbon", + "Aromatic ring protons", + "Alkene protons" + ], + "answer": "Aromatic ring protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_879220_19", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_879220_19_q.png" + ], + "question": "Given the chemical formula C5H4O3 (C1=COC(=C1)C(=O)O). Observe this H-NMR spectrum. The singlet peak around ~6.8 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Carboxyl hydrogen", + "Aromatic hydrogen", + "Methoxy hydrogen", + "Alkyl hydrogen" + ], + "answer": "Aromatic hydrogen", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_905952_20", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_905952_20_q.png" + ], + "question": "Given the SMILES C1CC2=CC=CC=C2C(=O)C1. In this H-NMR spectrum, the singlet peak around ~2.6 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Proton on aromatic ring", + "Proton on carbonyl group", + "Proton on bridgehead carbon", + "Proton on aliphatic carbon" + ], + "answer": "Proton on carbonyl group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_934946_21", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_934946_21_q.png" + ], + "question": "Given the chemical formula C7H8O (COC1=CC=CC=C1), observe this H-NMR spectrum. The singlet peak around ~7.0 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Methoxy group", + "Aromatic protons", + "Aldehyde proton" + ], + "answer": "Aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110558_960771_22", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110558_960771_22_q.png" + ], + "question": "Given the molecule C18H12 (C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24), observe this H-NMR spectrum. The singlet peak around ~7.8 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Bridge carbon between rings", + "Terminal methyl group", + "Phenyl ring proton", + "Methoxy group proton" + ], + "answer": "Phenyl ring proton", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:58" + }, + { + "id": "Perception_7eb1_250723_110559_025906_24", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_025906_24_q.png" + ], + "question": "Given the chemical formula C3H4Cl2 (C=C(CCl)Cl). Observe this H-NMR spectrum. The singlet peak around ~6.0 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH2Cl group", + "-CHCl group", + "Vinyl proton (C=C-H)", + "Aromatic ring" + ], + "answer": "Vinyl proton (C=C-H)", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_075821_26", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_075821_26_q.png" + ], + "question": "Given the chemical formula C5H9BrO2, observe this H-NMR spectrum. The triplet peak around ~1.2 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "-OH group", + "Aromatic ring" + ], + "answer": "-CH2 group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_122314_28", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_122314_28_q.png" + ], + "question": "Given the chemical formula C10H14O2 (C1=CC=C(C=C1)COCCCO). Observe this H-NMR spectrum. The singlet peak around ~6.9 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Aromatic protons", + "Methyl protons", + "Oxygen-bound protons", + "Alkene protons" + ], + "answer": "Aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_152577_29", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_152577_29_q.png" + ], + "question": "Given the molecule C7H7Br (C1=CC=C(C=C1)CBr), observe this H-NMR spectrum. The singlet peak around ~7.4 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "The aromatic protons", + "The brominated methyl group", + "The methylene group", + "The methyl group" + ], + "answer": "The aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_197158_31", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_197158_31_q.png" + ], + "question": "Given the chemical formula C10H14 (CC1=CC=C(C=C1)C(C)C). Observe this H-NMR spectrum. The singlet peak around ~6.5 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Methylene group", + "Aromatic protons", + "Vinyl protons" + ], + "answer": "Aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_226153_32", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_226153_32_q.png" + ], + "question": "Given the chemical formula C12H16O2 (CC(=O)OC1=CC=C(C=C1)C(C)(C)C), observe this H-NMR spectrum. The triplet peak around ~1.2 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group (-CH3) adjacent to the aromatic ring", + "Methylene group (-CH2-) connected to the carbonyl group", + "Aromatic protons", + "Hydroxyl group (-OH)" + ], + "answer": "Methyl group (-CH3) adjacent to the aromatic ring", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_250219_33", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_250219_33_q.png" + ], + "question": "Given the molecule with the formula C9H10O (CCC(=O)C1=CC=CC=C1). In this H-NMR spectrum, the singlet peak around ~7.2 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Methylene group", + "Aromatic proton", + "Carbonyl proton" + ], + "answer": "Aromatic proton", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_275658_34", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_275658_34_q.png" + ], + "question": "Given the chemical formula C6H4Br2. In this H-NMR spectrum, the singlet peak around ~7.6 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "Aromatic protons", + "Alkene protons" + ], + "answer": "Aromatic protons", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_295900_35", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_295900_35_q.png" + ], + "question": "Given the chemical formula C7H12O4. Observe this H-NMR spectrum. The singlet peak around ~1.0 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group (CH3)", + "Methylene group (CH2)", + "Hydroxyl group (OH)", + "Aromatic proton" + ], + "answer": "Methyl group (CH3)", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_331662_36", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_331662_36_q.png" + ], + "question": "Given the chemical formula C5H14N2 (C(CCN)CCN). Observe this H-NMR spectrum. The singlet peak around ~3.0 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group adjacent to nitrogen", + "-CH2 group", + "-NH group", + "Aromatic ring" + ], + "answer": "-CH3 group adjacent to nitrogen", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_390200_38", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_390200_38_q.png" + ], + "question": "Given the chemical formula C8H8O (C1C(O1)C2=CC=CC=C2). Observe this H-NMR spectrum. The singlet peak around ~6.8 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Protons on aromatic ring", + "Protons adjacent to oxygen", + "Methyl group", + "Protons on carbonyl group" + ], + "answer": "Protons adjacent to oxygen", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_445091_40", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_445091_40_q.png" + ], + "question": "Given the chemical formula C6H7N (pyridine derivative). Observe the H-NMR spectrum. The singlet peak around ~8.5 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Aromatic CH", + "Pyridine NH", + "Alkyl CH3", + "Alkyl CH2" + ], + "answer": "Pyridine NH", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_467091_41", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_467091_41_q.png" + ], + "question": "Given the SMILES CC(C1=CC=CC=C1)O. Observe this HNMR spectrum. The singlet peak around ~7.3 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group (CC)", + "Phenyl ring (C1=CC=CC=C1)", + "Methoxy group (O)", + "Alkene group" + ], + "answer": "Phenyl ring (C1=CC=CC=C1)", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_497389_42", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_497389_42_q.png" + ], + "question": "Given the chemical formula C8H14O2. Observe this HNMR spectrum. The triplet peak around ~1.2 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group adjacent to alkene", + "-CH2 group in a chain", + "-OH group", + "Aromatic ring" + ], + "answer": "-CH2 group in a chain", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_521311_43", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_521311_43_q.png" + ], + "question": "Given the chemical formula C6H10O (CC(=CC(=O)C)C). In this H-NMR spectrum, the singlet peak around ~1.5 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Terminal methyl group", + "Methylene group", + "Methyl group adjacent to carbonyl", + "Alkene hydrogen" + ], + "answer": "Methyl group adjacent to carbonyl", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_544861_44", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_544861_44_q.png" + ], + "question": "Given the SMILES CC1=CC=NC=C1. Observe this H-NMR spectrum. The singlet peak around ~3.5 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Proton on nitrogen", + "Aromatic protons", + "Vinyl protons" + ], + "answer": "Proton on nitrogen", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_569708_45", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_569708_45_q.png" + ], + "question": "Given the chemical formula C7H14O2 (CCOC(C=C)OCC). Observe this H-NMR spectrum. The triplet peak around ~4.1 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group (-CH3)", + "Methylene group (-CH2-) adjacent to oxygen", + "Vinyl group (C=C-H)", + "Aromatic protons" + ], + "answer": "Methylene group (-CH2-) adjacent to oxygen", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_597096_46", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_597096_46_q.png" + ], + "question": "Given the chemical formula C11H16, observe this H-NMR spectrum. The singlet peak around ~2.0 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Methine group", + "Aromatic protons", + "Protons adjacent to a carbonyl group" + ], + "answer": "Methine group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_619576_47", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_619576_47_q.png" + ], + "question": "Given the chemical formula C5H6O (C1CC(=O)C=C1). Observe this H-NMR spectrum. The quartet peak around ~2.5 ppm in the image is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group", + "-CH2 group", + "-OH group", + "Aromatic ring" + ], + "answer": "-CH2 group", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_652671_48", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_652671_48_q.png" + ], + "question": "Given the chemical formula C10H14 (CC(C)(C)C1=CC=CC=C1). Observe this H-NMR spectrum. The singlet peak at ~1.6 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "-CH3 group adjacent to a quaternary carbon", + "-CH2 group", + "-CH group in a benzene ring", + "Hydroxyl group" + ], + "answer": "-CH3 group adjacent to a quaternary carbon", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Perception_7eb1_250723_110559_677166_49", + "image_path": [ + "data/Perception/Peak Assignment/Perception_7eb1_250723_110559_677166_49_q.png" + ], + "question": "Given the chemical formula C6H9NO5, observe this H-NMR spectrum. The singlet peak around ~2.0 ppm is most likely assigned to which part of the molecule?", + "choices": [ + "Methyl group", + "Methylene group adjacent to carbonyl", + "Amine proton", + "Proton in the carboxyl group" + ], + "answer": "Methylene group adjacent to carbonyl", + "category": "Perception", + "sub_category": "Peak Assignment", + "source": "", + "timestamp": "2025-07-23 11:05:59" + } +] \ No newline at end of file diff --git a/data/Perception/Peak Assignment/Perception_7eb1_250723_110558_003092_0_q.png b/data/Perception/Peak Assignment/Perception_7eb1_250723_110558_003092_0_q.png new file mode 100644 index 0000000000000000000000000000000000000000..93b80561deea6353c09582b00147410963d85a13 Binary files /dev/null and b/data/Perception/Peak Assignment/Perception_7eb1_250723_110558_003092_0_q.png differ diff --git a/data/Perception/Peak Assignment/Perception_7eb1_250723_110558_039550_1_q.png b/data/Perception/Peak Assignment/Perception_7eb1_250723_110558_039550_1_q.png new file mode 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Modalities/Fusing_Spectroscopic_Modalities_datasets.json @@ -0,0 +1,702 @@ +[ + { + "id": "Semantic_00c7_250723_110559_760123_14", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_760123_14_q.png" + ], + "question": "The molecular formula of the compound is C6H11NO. Use this information together with the provided IR spectrum to infer possible structural features.", + "choices": [ + "Amide", + "Alcohol", + "Ester", + "Alkene" + ], + "answer": "Amide", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_774037_19", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_774037_19_q.png" + ], + "question": "Given the IR spectrum and the molecular formula C10H10O, identify the possible functional groups present in the molecule.", + "choices": [ + "Carboxylic acid", + "Aldehyde", + "Ketone", + "Ester" + ], + "answer": "Ketone", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_787792_20", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_787792_20_q.png" + ], + "question": "The molecular formula of the compound is C8H14O3. Use the IR and MS spectra provided to deduce the presence of specific functional groups in the molecule.", + "choices": [ + "Ester", + "Carbonyl", + "Alcohol", + "Ether" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_802076_21", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_802076_21_q.png" + ], + "question": "The molecular formula of the compound is C5H7NO2. Use this information together with the provided IR spectrum to determine the major functional groups present in the molecule.", + "choices": [ + "Amide", + "Ester", + "Carboxylic acid", + "Alcohol" + ], + "answer": "Amide", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_840355_26", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_840355_26_q.png" + ], + "question": "The molecular formula of the compound is C7H12O4. Using the provided IR spectrum and considering the molecular formula, what functional groups are likely present in the compound?", + "choices": [ + "Carboxylic acid", + "Ester", + "Alcohol", + "Alkene" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_857712_27", + "image_path": [], + "question": "Given the molecular formula C4H6N2 and the provided MS spectrum, identify the most likely fragments that are being observed in the mass spectrum.", + "choices": [ + "m/z 54 and m/z 39", + "m/z 42 and m/z 26", + "m/z 60 and m/z 45", + "m/z 48 and m/z 32" + ], + "answer": "m/z 54 and m/z 39", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_870656_29", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_870656_29_q.png" + ], + "question": "The molecular formula of the compound is C6H12O2. Use this information along with the provided IR spectrum to infer possible functional groups in the compound.", + "choices": [ + "Ester", + "Ketone", + "Carboxylic acid", + "Alcohol" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_887511_36", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_887511_36_q.png" + ], + "question": "The molecular formula of the compound is C12H24O6. Use the IR spectrum and MS spectrum provided to determine the presence of specific functional groups in the molecule.", + "choices": [ + "Ester", + "Alcohol", + "Carboxylic acid", + "Ether" + ], + "answer": "Ether", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_908010_39", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_908010_39_q.png" + ], + "question": "Given the molecular formula C14H14OS and the provided IR spectrum, identify the functional groups present in the molecule.", + "choices": [ + "Ester", + "Amine", + "Thioether", + "Aldehyde" + ], + "answer": "Thioether", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_925683_41", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_925683_41_q.png" + ], + "question": "The molecular formula of the compound is C18H12. Use the IR spectrum and the molecular formula to deduce the presence of any significant functional groups or structural features such as aromatic rings or alkenes.", + "choices": [ + "Aromatic ring", + "Alkene", + "Alkyne", + "Nitrile" + ], + "answer": "Aromatic ring", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_110559_940470_47", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_940470_47_q.png" + ], + "question": "The molecular formula of the compound is C6H7N. Use the provided IR spectrum to identify possible functional groups and structural features.", + "choices": [ + "Aromatic ring", + "Alcohol", + "Carbonyl", + "Amide" + ], + "answer": "Aromatic ring", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_00c7_250723_235952_614200_1", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_614200_1_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C3H8O3 (C(C(CO)O)O), what is the most likely structural feature present in the molecule?", + "choices": [ + "Alcohol", + "Ether", + "Ester", + "Carbonyl" + ], + "answer": "Alcohol", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_640059_4", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_640059_4_q.png" + ], + "question": "The molecular formula of the compound is C4H8O2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Ether", + "Carboxylic acid", + "Ether", + "Alcohol" + ], + "answer": "Ether", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_653246_5", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_653246_5_q.png" + ], + "question": "The molecular formula of the compound is C5H6N2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Aromatic ring", + "Alkyne", + "Nitrile", + "Amide" + ], + "answer": "Aromatic ring", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_696181_8", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_696181_8_q.png" + ], + "question": "The molecular formula of the compound is C6H10O2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Carbonyl group", + "Alcohol", + "Carboxylic acid", + "Ether" + ], + "answer": "Carbonyl group", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_708648_9", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_708648_9_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C9H12, what is the most likely structural feature present in the molecule?", + "choices": [ + "Aromatic ring", + "Alkene", + "Alkyne", + "Alcohol" + ], + "answer": "Aromatic ring", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_733194_10", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_733194_10_q.png" + ], + "question": "The molecular formula of the compound is C7H12O4. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Carboxylic acid", + "Ester", + "Alcohol", + "Alkene" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_745623_12", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_745623_12_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C14H8O2, what is the most likely functional group present in the molecule?", + "choices": [ + "Aldehyde", + "Carbonyl", + "Alcohol", + "Ether" + ], + "answer": "Carbonyl", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_773005_14", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_773005_14_q.png" + ], + "question": "The molecular formula of the compound is C12H14O4. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Aromatic ring", + "Carbonyl group", + "Ester", + "Alcohol" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_785375_15", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_785375_15_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C9H8O, what is the most likely functional group present in the molecule?", + "choices": [ + "Aldehyde", + "Ketone", + "Phenol", + "Ester" + ], + "answer": "Ketone", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_834768_21", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_834768_21_q.png" + ], + "question": "The molecular formula of the compound is C5H10O3. Use this information together with the provided IR spectrum image to infer possible functional groups present.", + "choices": [ + "Ester", + "Alcohol", + "Carboxylic acid", + "Ether" + ], + "answer": "Carboxylic acid", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_847744_22", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_847744_22_q.png" + ], + "question": "The molecular formula of the compound is C3H4Cl2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Aromatic ring", + "Alkene", + "Alkyne", + "Ether" + ], + "answer": "Alkene", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_859935_24", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_859935_24_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C4H8Cl2, what is the most likely structural feature of the molecule?", + "choices": [ + "Two equivalent CH2 groups", + "One CH3 and one CH2 group", + "Two CH3 groups", + "One CH3 and two CH2 groups" + ], + "answer": "One CH3 and one CH2 group", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_888727_26", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_888727_26_q.png" + ], + "question": "The molecular formula of the compound is C4H9NO2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Carboxylic acid", + "Ester", + "Amide", + "Alcohol" + ], + "answer": "Carboxylic acid", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_900800_29", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_900800_29_q.png" + ], + "question": "The molecular formula of the compound is C6H10O3. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Ester", + "Carboxylic acid", + "Alcohol", + "Alkene" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_614200_1", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_614200_1_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C3H8O3 (C(C(CO)O)O), what is the most likely structural feature present in the molecule?", + "choices": [ + "Alcohol", + "Ether", + "Ester", + "Carbonyl" + ], + "answer": "Alcohol", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_640059_4", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_640059_4_q.png" + ], + "question": "The molecular formula of the compound is C4H8O2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Ether", + "Carboxylic acid", + "Ether", + "Alcohol" + ], + "answer": "Ether", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_653246_5", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_653246_5_q.png" + ], + "question": "The molecular formula of the compound is C5H6N2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Aromatic ring", + "Alkyne", + "Nitrile", + "Amide" + ], + "answer": "Aromatic ring", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_696181_8", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_696181_8_q.png" + ], + "question": "The molecular formula of the compound is C6H10O2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Carbonyl group", + "Alcohol", + "Carboxylic acid", + "Ether" + ], + "answer": "Carbonyl group", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_708648_9", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_708648_9_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C9H12, what is the most likely structural feature present in the molecule?", + "choices": [ + "Aromatic ring", + "Alkene", + "Alkyne", + "Alcohol" + ], + "answer": "Aromatic ring", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_733194_10", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_733194_10_q.png" + ], + "question": "The molecular formula of the compound is C7H12O4. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Carboxylic acid", + "Ester", + "Alcohol", + "Alkene" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_745623_12", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_745623_12_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C14H8O2, what is the most likely functional group present in the molecule?", + "choices": [ + "Aldehyde", + "Carbonyl", + "Alcohol", + "Ether" + ], + "answer": "Carbonyl", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_773005_14", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_773005_14_q.png" + ], + "question": "The molecular formula of the compound is C12H14O4. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Aromatic ring", + "Carbonyl group", + "Ester", + "Alcohol" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_785375_15", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_785375_15_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C9H8O, what is the most likely functional group present in the molecule?", + "choices": [ + "Aldehyde", + "Ketone", + "Phenol", + "Ester" + ], + "answer": "Ketone", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_834768_21", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_834768_21_q.png" + ], + "question": "The molecular formula of the compound is C5H10O3. Use this information together with the provided IR spectrum image to infer possible functional groups present.", + "choices": [ + "Ester", + "Alcohol", + "Carboxylic acid", + "Ether" + ], + "answer": "Carboxylic acid", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_847744_22", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_847744_22_q.png" + ], + "question": "The molecular formula of the compound is C3H4Cl2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Aromatic ring", + "Alkene", + "Alkyne", + "Ether" + ], + "answer": "Alkene", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_859935_24", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_859935_24_q.png" + ], + "question": "Given the 1H-NMR spectrum image and the molecular formula C4H8Cl2, what is the most likely structural feature of the molecule?", + "choices": [ + "Two equivalent CH2 groups", + "One CH3 and one CH2 group", + "Two CH3 groups", + "One CH3 and two CH2 groups" + ], + "answer": "One CH3 and one CH2 group", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_888727_26", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_888727_26_q.png" + ], + "question": "The molecular formula of the compound is C4H9NO2. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Carboxylic acid", + "Ester", + "Amide", + "Alcohol" + ], + "answer": "Carboxylic acid", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_00c7_250723_235952_900800_29", + "image_path": [ + "data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_235952_900800_29_q.png" + ], + "question": "The molecular formula of the compound is C6H10O3. Use this information together with the provided IR spectrum image to infer possible structural features.", + "choices": [ + "Ester", + "Carboxylic acid", + "Alcohol", + "Alkene" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Fusing Spectroscopic Modalities", + "source": "", + "timestamp": "2025-07-23 23:59:52" + } +] \ No newline at end of file diff --git a/data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_760123_14_q.png b/data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_760123_14_q.png new file mode 100644 index 0000000000000000000000000000000000000000..075962ff3067f8ea3f7c515db0c9814baf3e11a0 Binary files /dev/null and b/data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_760123_14_q.png differ diff --git a/data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_774037_19_q.png b/data/Semantic/Fusing Spectroscopic Modalities/Semantic_00c7_250723_110559_774037_19_q.png new 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}, + { + "id": "Semantic_015a_250723_235952_109480_3", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_109480_3_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CC1=CC(CCC(=O)O)=CC1O", + "CCOCC(C=O)O", + "CCNCC(C=O)O", + "CC(=O)OCC1=CC=CC1" + ], + "answer": "CC(=O)OCC1=CC=CC1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_121245_4", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_121245_4_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with the molecular formula C13H17NO4, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C", + "C1CC(=O)OCC1CC", + "CC1=CC2CCC1NC2=O", + "CC(=O)NC(C=O)OC1=CC=C(C=C1)O" + ], + "answer": "CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_132059_5", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_132059_5_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with a molecular formula of C14H12O2, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", + "CCOC(=O)C1=CC=CC2=CC=CC=C12", + "C1=CC=C(C=C1)COOC2=CC=CC=C2", + "C1=CC=C(C=C1)COC(=O)C2=CC=CC2" + ], + "answer": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_145896_6", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_145896_6_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CCO", + "c1ccccc1", + "CC(=O)O", + "CCN", + "C1=CC=C(C=C1)CCO" + ], + "answer": "C1=CC=C(C=C1)CCO", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_157414_7", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_157414_7_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "C1=CC=C(C=C1)C(F)(F)F", + "CC1=CC=CC=C1F", + "CC(=O)OC1=CC=CC2=CC=CC=C12", + "CC(=O)C1=CC=CC2=CC=CC=C12" + ], + "answer": "C1=CC=C(C=C1)C(F)(F)F", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_192060_10", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_192060_10_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "C(CCl)CBr", + "CClBr2", + "CCl3", + "CCl=CCl" + ], + "answer": "C(CCl)CBr", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_211826_11", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_211826_11_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with the molecular formula C10H15NO, predict the most likely molecular structure consistent with the observed fragments.", + "choices": [ + "CC(C1=CC=CC=C1)NC", + "CC(C=O)NC(C1=CC=CC=C1)", + "C[C@@H]([C@H](C1=CC=CC=C1)O)NC", + "COC1=CC=CC2NCC2=C1" + ], + "answer": "C[C@@H]([C@H](C1=CC=CC=C1)O)NC", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_222185_12", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_222185_12_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CCOC(=O)C1=CC=C(C=C1)C(=O)OCC", + "CCOCC(=O)C2=CC=C(C=C2)C(=O)OCC", + "CC(=O)OCC1=CC=CC2=CC=CC=C12", + "COC(=O)C1=CC=CC2=CC=CC=C12" + ], + "answer": "COC(=O)C1=CC=CC2=CC=CC=C12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_232344_13", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_232344_13_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with a molecular formula of C8H12O2, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CC1(C(=O)C(C1=O)(C)C)C", + "C1=CC=CC2=CC=CC=C12", + "CC(=O)OCC1=CC=CC1", + "C1CC1C(=O)O" + ], + "answer": "CC1(C(=O)C(C1=O)(C)C)C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_251542_15", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_251542_15_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CCCC(=O)C1=CC=CC=C1", + "C1=CC=CC2=CC=CC=C12", + "CC1=CC=CC=CC=C1", + "CC(=O)C1=CC=CC=C1" + ], + "answer": "CCCC(=O)C1=CC=CC=C1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_275836_16", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_275836_16_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with a molecular formula C6H7N, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CC1=CN=CC=C1", + "CC(C)N", + "CCNC", + "CCOC" + ], + "answer": "CC1=CN=CC=C1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_420833_17", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_420833_17_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments. The molecular formula is C5H7NO2.", + "choices": [ + "CCOC(=O)CC#N", + "CCOCC(=O)N", + "CCN(C=O)OCC", + "CC(=O)NCCO" + ], + "answer": "CCOC(=O)CC#N", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_462151_19", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_462151_19_q.png" + ], + "question": "Given the mass spectrum showing prominent peaks at m/z 103, 115, 130, 161, and 205, determine the molecular structure consistent with this fragmentation pattern.", + "choices": [ + "C1C(=O)CC2=CC=CC=C21", + "C1CC2=CC=CC=C1C2", + "C1CC2=CC=CC=C1OC2", + "C1C(=O)CC2=CC=CC=C21" + ], + "answer": "C1C(=O)CC2=CC=CC=C21", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_484822_20", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_484822_20_q.png" + ], + "question": "Given the IR spectrum of an unknown compound, predict the most likely functional groups present and deduce the molecular structure based on these observations.", + "choices": [ + "Carboxylic acid", + "Ester", + "Alcohol", + "Ether" + ], + "answer": "Ester", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_507300_22", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_507300_22_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with molecular formula C7H8, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "C1=CC=CC=CC1", + "C1=CCCCC1", + "C1CC1CC", + "C1=CC=CC1" + ], + "answer": "C1=CC=CC=CC1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_547243_25", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_547243_25_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with peaks at m/z 43, 87, 89, 117, predict the most likely molecular structure (SMILES) consistent with these fragments.", + "choices": [ + "CC1OC(OC(O1)C)C", + "CCOCCO", + "C1CCOCC1O", + "C1COCC1O" + ], + "answer": "CC1OC(OC(O1)C)C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_577644_27", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_577644_27_q.png" + ], + "question": "Given the mass spectrum of an unknown compound, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CCC(=O)O", + "CCO", + "CC(=O)O", + "CCN" + ], + "answer": "CCC(=O)O", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_588812_28", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_588812_28_q.png" + ], + "question": "Given the IR spectrum and mass spectrum of an unknown compound, deduce the most likely molecular structure consistent with the observed functional groups and fragmentation pattern.", + "choices": [ + "CCOC(=O)C(=O)OCC", + "C1CCCCC1O2C=O", + "CC(C)=OOC", + "CC(=O)OCC(=O)O" + ], + "answer": "CCOC(=O)C(=O)OCC", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_015a_250723_235952_601180_29", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_601180_29_q.png" + ], + "question": "Given the mass spectrum of an unknown compound with a molecular formula C11H16, predict the most likely molecular structure (SMILES) consistent with the observed fragments.", + "choices": [ + "CC(C)=C1C=CC=CC1", + "CC(C)CC1=CC=CC2=CC=CC=C12", + "CC(C)(C)CC1=CC=CC=C1", + "CCC(C)C1=CC=CC2=CC=CC=C12" + ], + "answer": "CC(C)(C)CC1=CC=CC=C1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + + { + "id": "MolecularStructureElucidation_MOL_0391_IR_0", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_0_q.png" + ], + "question": "Given the molecular formula C25H36O5 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCC(=O)NC1CSc2sccc2C1", + "Cc1ccc(N(C)S(C)(=O)=O)cc1", + "Cc1c(-c2cc3ccccc3cn2)oc2ccccc2c1=NO", + "CCC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12" + ], + "answer": "CCC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0252_MASS_1", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_1_q.png" + ], + "question": "Given the molecular formula C20H25ClN4 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1c(OC(F)F)ccc(-c2ccc3c(c2)CNC3=O)c1OCC1(CO)COC1", + "COC12C=CC(CC1)CC2C(=O)O", + "Clc1ccc(N2CC3CCCC(CN(Cc4ccccc4)C3)C2)nn1", + "COc1cc(/C=C2\\CC[C@@H]3CC=C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1" + ], + "answer": "Clc1ccc(N2CC3CCCC(CN(Cc4ccccc4)C3)C2)nn1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0204_H-NMR_2", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_2_q.png" + ], + "question": "Given the molecular formula C27H36N4O4 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COCOc1cc(Oc2c(C=O)c(C)nn2C)c(C)cc1Cl", + "CC(C)C(=O)Nc1ccc2c(c1)CCN2c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cn1", + "CCCCc1c(C(=O)O)noc1-c1ccccc1", + "CCCc1cc(CBr)ccc1OC(C(=O)OC(C)(C)C)c1ccccc1" + ], + "answer": "CC(C)C(=O)Nc1ccc2c(c1)CCN2c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cn1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0032_C-NMR_3", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_3_q.png" + ], + "question": "Given the molecular formula C16H14N2O3S and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccc(O)c(CNc2ccccc2)c1", + "CN1CCCCC1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12", + "CCOC(=O)c1nc2scc(-c3cccc(C)c3)c2c(=O)[nH]1", + "CC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cccc1c32" + ], + "answer": "CCOC(=O)c1nc2scc(-c3cccc(C)c3)c2c(=O)[nH]1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0123_IR_4", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_4_q.png" + ], + "question": "Given the molecular formula C14H22O2 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCC(CC)(NC(=O)c1ccc(C(F)(F)F)c(OCC2CC2)n1)C(=O)O", + "CCCCNC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O", + "OCCCCCCCCc1ccc(O)cc1", + "C=CC(O)c1ccc(O)cc1" + ], + "answer": "OCCCCCCCCc1ccc(O)cc1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0070_MASS_5", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_5_q.png" + ], + "question": "Given the molecular formula C19H25N3O3 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Cc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CCN3C(=O)Cc2ccccn2)cc1", + "OCc1cc(F)cc2c1NC(C(F)(F)F)S2", + "O=C(C(Cl)Cl)N1CCSC1c1ccccc1", + "O=C(CCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NO" + ], + "answer": "O=C(CCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NO", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0102_H-NMR_6", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_6_q.png" + ], + "question": "Given the molecular formula C25H33NO3S and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Cn1nc(C(=O)Nc2c[nH]c3ncc(Br)c(F)c23)ccc1=O", + "O=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2cccc(F)c2)O1", + "CC(C)(C)OC(=O)n1ccc2c(Cl)nccc21", + "CC(C)C(CC(Cc1ccccc1)SNC(=O)c1ccccc1)C(=O)OC(C)(C)C" + ], + "answer": "CC(C)C(CC(Cc1ccccc1)SNC(=O)c1ccccc1)C(=O)OC(C)(C)C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0486_C-NMR_7", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_7_q.png" + ], + "question": "Given the molecular formula C25H28N4O4S and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2F)CC1", + "COC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N(C)[C@@H](C)c3ccccc3)nc2c1", + "COC(=O)/C=C/c1ccc(OCCO)cc1", + "CC(C)(C)OC(=O)Nc1nc2c(s1)CN(Cc1ccc([C@H]3COc4cccnc4O3)cc1)CC2" + ], + "answer": "CC(C)(C)OC(=O)Nc1nc2c(s1)CN(Cc1ccc([C@H]3COc4cccnc4O3)cc1)CC2", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0239_IR_8", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_8_q.png" + ], + "question": "Given the molecular formula C16H19ClF3IO3 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCOC(=O)C(CC(C)C)c1cc(Cl)c(I)c(OCC(F)(F)F)c1", + "CC[C@@H](C)Nc1cc(NS(=O)(=O)c2ccccc2C#N)nc(SCc2ccccc2)n1", + "COc1ccc2cc(C(C)=O)oc2c1", + "N#Cc1cc(CC(=O)O)ccc1-c1ccnc(F)c1" + ], + "answer": "CCOC(=O)C(CC(C)C)c1cc(Cl)c(I)c(OCC(F)(F)F)c1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0189_MASS_9", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_9_q.png" + ], + "question": "Given the molecular formula C11H11ClN2O2 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC1(C)OCc2cc([C@@H](O)CNCc3ccccc3)ccc2O1", + "CC(C)(C)OC(=O)Nc1nc2c(s1)CN(Cc1ccc([C@H]3COc4cccnc4O3)cc1)CC2", + "CC(=O)c1cc(Cn2ccnc2)ccc1O", + "COCCn1nc2ccccc2c1C(=O)Cl" + ], + "answer": "COCCn1nc2ccccc2c1C(=O)Cl", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0525_H-NMR_10", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_10_q.png" + ], + "question": "Given the molecular formula C18H15ClN4O and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(C)(C)OC(=O)N[C@H]1CCc2ccc(OCC(N)=O)cc2C1", + "O=C1CNCCN1c1nc(-c2ccccc2Cl)nc2ccccc12", + "CCOC(=O)[C@H](Cc1cccc(OC[C@H](O)COc2ccc(Cl)cc2Cl)c1)OC(C)C", + "N#CCCCc1nc2ccc(N)cc2s1" + ], + "answer": "O=C1CNCCN1c1nc(-c2ccccc2Cl)nc2ccccc12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0191_C-NMR_11", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_11_q.png" + ], + "question": "Given the molecular formula C19H18ClNO2 and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCOC(=O)c1ccc2c(Cc3ccccc3)c(C)[nH]c2c1", + "CCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1", + "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F", + "Cc1ccc2oc(/C=C/c3ccc(OCCCCl)cc3)nc2c1" + ], + "answer": "Cc1ccc2oc(/C=C/c3ccc(OCCCCl)cc3)nc2c1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0131_IR_12", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_12_q.png" + ], + "question": "Given the molecular formula C21H13F3N4O3S and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C=O)n3)cccc2s1", + "CCOC(=O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2n1C(=O)OC(C)(C)C", + "CCCCc1c(C(=O)O)noc1-c1ccccc1", + "C=CCCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21" + ], + "answer": "CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C=O)n3)cccc2s1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0076_MASS_13", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_13_q.png" + ], + "question": "Given the molecular formula C30H39FN2O2 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1cc(C(C)(C)CC(O)(C(=O)O)C(F)(F)F)ccc1C(C)=O", + "C#CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1", + "CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)s2)cc1)C[C@H](O)c1cccc(Cl)c1", + "CS(=O)(=O)Nc1n[nH]c2c(Br)ccc(Cl)c12" + ], + "answer": "C#CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0094_H-NMR_14", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_14_q.png" + ], + "question": "Given the molecular formula C17H18OS and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=C(CCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NO", + "CCN(C(=O)c1nc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1", + "CSc1nc(NCCc2c(F)cccc2Cl)cc(-c2ccc(=O)[nH]c2)n1", + "CC(=O)c1c(C)cc(Sc2ccc(C)cc2)cc1C" + ], + "answer": "CC(=O)c1c(C)cc(Sc2ccc(C)cc2)cc1C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0295_C-NMR_15", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_15_q.png" + ], + "question": "Given the molecular formula C13H13N3O4S and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "C#CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1", + "CCOC(=O)C=NNCc1ccccc1", + "COc1ccc2c(CO)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1", + "NC(CS(=O)(=O)c1ccccc1)=NNC(=O)c1ccco1" + ], + "answer": "NC(CS(=O)(=O)c1ccccc1)=NNC(=O)c1ccco1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0326_IR_16", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_16_q.png" + ], + "question": "Given the molecular formula C22H28ClN3O5S and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccc(Cn2nnc3c(N4CC[C@H](O)C4)nc(NC(C)(C)C)nc32)cc1", + "COC(OC)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1", + "COc1ccc2cc(C(C)=O)oc2c1", + "Cn1nc2c(c1C(=O)Nc1cccc(Cl)c1)COc1ccc(F)cc1-2" + ], + "answer": "COC(OC)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0366_MASS_17", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_17_q.png" + ], + "question": "Given the molecular formula C12H11NO3 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(C)(C)c1ccc(/C(=C\\CN2C(=O)c3ccccc3C2=O)c2ccc(Cl)c(=O)[nH]2)cc1", + "CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ncccc3Cl)nc2n1", + "CCc1c(C(=O)O)c(O)nc2ccccc12", + "CC(C)OC(=O)[C@@H]1CC[C@H](O)CN1C(=O)OCc1ccccc1" + ], + "answer": "CCc1c(C(=O)O)c(O)nc2ccccc12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0409_H-NMR_18", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_18_q.png" + ], + "question": "Given the molecular formula C10H14N2 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=C(O)c1ccc2c(c1)Sc1ccccc1O2", + "CCOc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N", + "CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(C=C4SC(=O)NC4=O)cc3)nc12", + "Cc1ccc2c(c1)N(C)NCC2" + ], + "answer": "Cc1ccc2c(c1)N(C)NCC2", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0331_C-NMR_19", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_19_q.png" + ], + "question": "Given the molecular formula C15H17FO6 and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCC[C@@H](C(N)=O)N1CC(C(=O)OC)CC1=O", + "CCOC(=O)C(C)(C)Oc1ccc(C(C)=O)c(F)c1", + "CC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cccc1c32", + "CC(C)(C)OC(=O)[C@@H](Cc1cc(F)c2c(c1)OCO2)C(=O)O" + ], + "answer": "CC(C)(C)OC(=O)[C@@H](Cc1cc(F)c2c(c1)OCO2)C(=O)O", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0452_IR_20", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_20_q.png" + ], + "question": "Given the molecular formula C23H18O3S and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccccc2)cc1", + "Cc1ccc(C)n1-c1ccc(CCC(=O)O)cc1", + "CC1NCCc2ccc(S(C)(=O)=O)cc21", + "Cn1ccc(N2CCN(C(=O)OC(C)(C)C)C2=O)n1" + ], + "answer": "COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccccc2)cc1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0401_MASS_21", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_21_q.png" + ], + "question": "Given the molecular formula C21H24N4O2 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=C(O)c1cccc(OCc2ccccc2)c1OCc1ccccc1", + "CC(C)Oc1ccc(CCCO)c(Oc2ncc(Cl)cc2Cl)c1", + "OCc1cccc2c1CCCc1ccccc1-2", + "Cc1cccc2c(=O)[nH]c(-c3ccc(N4CCN(CCO)CC4)nc3)cc12" + ], + "answer": "Cc1cccc2c(=O)[nH]c(-c3ccc(N4CCN(CCO)CC4)nc3)cc12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0065_H-NMR_22", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_22_q.png" + ], + "question": "Given the molecular formula C10H13NOS2 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCC(=O)NC1CSc2sccc2C1", + "Cc1ccccc1-c1ccnc(Cl)c1C(=O)O", + "COc1cc(C(C)(C)CC(O)(C(=O)O)C(F)(F)F)ccc1C(C)=O", + "O=C(O)CCC1CCCNC1" + ], + "answer": "CCC(=O)NC1CSc2sccc2C1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0042_C-NMR_23", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_23_q.png" + ], + "question": "Given the molecular formula C14H19NO2S and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CN1Cc2c(C#N)ncn2-c2ccc(Cl)cc2C1=O", + "COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1N", + "FC(F)(F)c1cc(CNc2cccc(C3OCCO3)c2)cc(C(F)(F)F)c1", + "CC(C)(C)OC(=O)N1CCN(CCOCC(N)=O)CC1" + ], + "answer": "COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1N", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0116_IR_24", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_24_q.png" + ], + "question": "Given the molecular formula C17H24N2O4 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COCCCCCOCc1ccccc1", + "CC(C)(C)OC(=O)NC1CCC(CCO)C1", + "CC(C)(C)OC(=O)N[C@H]1CCc2ccc(OCC(N)=O)cc2C1", + "CC(C)(C)c1ccc(CNCCc2cc(Cl)cc(C3CC3)c2)cc1" + ], + "answer": "CC(C)(C)OC(=O)N[C@H]1CCc2ccc(OCC(N)=O)cc2C1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0425_MASS_25", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_25_q.png" + ], + "question": "Given the molecular formula C23H25ClN2O5 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Nc1nnc(SC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)/C(=N\\O)c4nc(N)sc4Cl)C3CC2)s1", + "CCc1c(OCCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1", + "CC(C)(C)OC(=O)c1c(CBr)cccc1-c1ccccc1", + "COC(=O)c1ccc(CNN)cc1" + ], + "answer": "CCc1c(OCCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0137_H-NMR_26", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_26_q.png" + ], + "question": "Given the molecular formula C18H14O2 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(S(C)(=O)=O)cc1", + "CCN(C(=O)c1nc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1", + "NC(CS(=O)(=O)c1ccccc1)=NNC(=O)c1ccco1", + "Cc1ccccc1-c1c(C(=O)O)ccc2ccccc12" + ], + "answer": "Cc1ccccc1-c1c(C(=O)O)ccc2ccccc12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0464_C-NMR_27", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_27_q.png" + ], + "question": "Given the molecular formula C15H17NO3 and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCOC(=O)c1ccn(-c2ccc(OC)cc2)c1C", + "C=Cc1c(Cl)cnc2ccc3c(c12)OCCO3", + "CC(C)(C)OC(=O)N1CCN(CCOCC(N)=O)CC1", + "CC(C)C(CC(Cc1ccccc1)SNC(=O)c1ccccc1)C(=O)OC(C)(C)C" + ], + "answer": "CCOC(=O)c1ccn(-c2ccc(OC)cc2)c1C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0506_IR_28", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_28_q.png" + ], + "question": "Given the molecular formula C21H21N3O3 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(C)Oc1ccc2c(c1)N(CCCCl)c1cccc(S(=O)(=O)N(C)C)c1S2", + "CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(NC(=O)CC)c1)N2", + "COc1cccc(CC[C@H]2CN(C3=Nc4ccc(F)cc4Nc4sc5ccccc5c43)CCN2)c1", + "CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(OCc4ccccc4)c23)O1" + ], + "answer": "CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(OCc4ccccc4)c23)O1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0509_MASS_29", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_29_q.png" + ], + "question": "Given the molecular formula C22H14FN5O2 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "ClCCCSc1ccc(Br)c2c3c([nH]c12)CCNC3", + "COc1ccc(N2CCOCC2)c2sc(NC(=O)O)nc12", + "CC(C)(C)OC(=O)N1CCN(CCOCC(N)=O)CC1", + "O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F" + ], + "answer": "O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0290_H-NMR_30", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_30_q.png" + ], + "question": "Given the molecular formula C20H22N4O4 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COCn1c(C(O)C(O)c2nc3ccccc3n2COC)nc2ccccc21", + "COc1ccc(CCC(=O)c2ccccc2)cc1", + "COC12C=CC(CC1)CC2C(=O)O", + "COC(=O)C(C)C(C)=O" + ], + "answer": "COCn1c(C(O)C(O)c2nc3ccccc3n2COC)nc2ccccc21", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0359_C-NMR_31", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_31_q.png" + ], + "question": "Given the molecular formula C11H13ClO2 and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCOC(=O)C(F)(F)c1ccc(F)cc1OC(C)C", + "C[C@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(F)c1", + "O=C1NN=C/C1=C1\\C=C(Sc2ccccc2O)c2ccccc2N1", + "CCCOCc1ccc(C(=O)Cl)cc1" + ], + "answer": "CCCOCc1ccc(C(=O)Cl)cc1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0134_IR_32", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_32_q.png" + ], + "question": "Given the molecular formula C15H23N5 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CN(C)CCNC(=O)c1cccc2nc3ccc4c(CO)cccc4c3nc12", + "Cc1cc(NCCNC2CCCC2)n2nc(C)cc2n1", + "O=C(NC[C@H](O)CO)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12", + "Cn1ccc(N2CCN(C(=O)OC(C)(C)C)C2=O)n1" + ], + "answer": "Cc1cc(NCCNC2CCCC2)n2nc(C)cc2n1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0023_MASS_33", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_33_q.png" + ], + "question": "Given the molecular formula C19H19N3O2 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC#Cc1cc(C)c(C2C(=O)CN(Cc3ccccn3)C2=O)c(C)c1", + "CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1", + "CC(C)(C)c1ccc(CNCCc2cc(Cl)cc(C3CC3)c2)cc1", + "N#Cc1cc(CC(=O)O)ccc1-c1ccnc(F)c1" + ], + "answer": "CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0069_H-NMR_34", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_34_q.png" + ], + "question": "Given the molecular formula C7H11N3O2 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COC(=O)C(N)Cc1c[nH]c2ccc(OC)cc12", + "Cc1[nH]c(=O)[nH]c1C(=O)N(C)C", + "CC(C)(C)OC(=O)N[C@H]1CCc2ccc(OCC(N)=O)cc2C1", + "COc1ccc(Cn2nnc3c(N4CC[C@H](O)C4)nc(NC(C)(C)C)nc32)cc1" + ], + "answer": "Cc1[nH]c(=O)[nH]c1C(=O)N(C)C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0534_C-NMR_35", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_35_q.png" + ], + "question": "Given the molecular formula C17H21F4N3O2 and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](Nc3ncc(C(F)(F)F)cc3F)[C@@H]1C2", + "COCCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCc4ccccc4)c(C)c3)nc2c1", + "Clc1ccc(CNCC2CC2)cc1", + "c1ccc(COc2cccc(-n3cnnn3)c2)cc1" + ], + "answer": "CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](Nc3ncc(C(F)(F)F)cc3F)[C@@H]1C2", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0214_IR_36", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_36_q.png" + ], + "question": "Given the molecular formula C11H12N2 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Cc1nc2sc3c(c2c(-c2ccc4c(c2Cl)CCCO4)c1C(OC(C)(C)C)C(=O)O)CCCC3", + "COCCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCc4ccccc4)c(C)c3)nc2c1", + "CCOC(=O)C(=CNc1scc(C)c1C(=O)O)C(=O)OCC", + "Cc1cccc2nc(C3CC3)[nH]c12" + ], + "answer": "Cc1cccc2nc(C3CC3)[nH]c12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0363_MASS_37", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_37_q.png" + ], + "question": "Given the molecular formula C11H16ClN and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCCCNc1ccc(C)c(Cl)c1", + "O=C(C(Cl)Cl)N1CCSC1c1ccccc1", + "C[C@@H](CON1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C", + "C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(C#N)c2c(=O)n1-c1ccccc1" + ], + "answer": "CCCCNc1ccc(C)c(Cl)c1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0202_H-NMR_38", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_38_q.png" + ], + "question": "Given the molecular formula C26H24N6O and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=C(c1ccc(-c2c[nH]cn2)cc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1", + "CC[C@@H](C)N(C)c1nc2cc(-c3nnn[nH]3)ccc2nc1-c1ccc(F)cc1", + "CON(C)C(=O)c1cc(Br)cc(Br)c1", + "N#Cc1cccc(CN[C@H]2CCCc3ccccc32)c1" + ], + "answer": "O=C(c1ccc(-c2c[nH]cn2)cc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0438_C-NMR_39", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_39_q.png" + ], + "question": "Given the molecular formula C19H23N5O and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CS(=O)(=O)c1cnc2c(c1)cc(-c1ncnc(Cl)c1F)n2Cc1ccc(F)cc1", + "CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12", + "CC(=O)c1c(C)cc(Sc2ccc(C)cc2)cc1C", + "CNc1nccc(-c2cc(NCCCN)c3cc(OC)ccc3c2)n1" + ], + "answer": "CNc1nccc(-c2cc(NCCCN)c3cc(OC)ccc3c2)n1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0185_IR_40", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_40_q.png" + ], + "question": "Given the molecular formula C16H15N3O2 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "N#Cc1cccc(CN[C@H]2CCCc3ccccc32)c1", + "CC(C)=CC(c1cc(C#N)ccc1O)c1ccnc[n+]1[O-]", + "CC(=NNc1ccccn1)c1ccc(O)cc1O", + "COc1ccc2c(-c3cccc(Cl)c3)nc(Nc3cc(C)[nH]n3)cc2c1" + ], + "answer": "CC(C)=CC(c1cc(C#N)ccc1O)c1ccnc[n+]1[O-]", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0354_MASS_41", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_41_q.png" + ], + "question": "Given the molecular formula C17H23N5 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCCc1nc2c(N)nc3ccccc3c2n1CCCCN", + "COCCn1nc2ccccc2c1C(=O)Cl", + "CCOC(=O)C(=CN(C)C)C(=O)COCc1ccccc1", + "COc1ccc(COS(=O)(=O)c2ccc(C)cc2)cn1" + ], + "answer": "CCCc1nc2c(N)nc3ccccc3c2n1CCCCN", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0345_H-NMR_42", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_42_q.png" + ], + "question": "Given the molecular formula C25H26N2O3S and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "C=CCc1c(C(=O)O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1", + "C=Cc1cc(CNC(=O)C(Cc2ccccc2)c2ccccc2)ccc1NS(C)(=O)=O", + "OCc1cc(F)cc2c1NC(C(F)(F)F)S2", + "CCOC(=O)C1CSC(c2cn(CC(C)C)c3ccc(Cl)cc23)N1" + ], + "answer": "C=Cc1cc(CNC(=O)C(Cc2ccccc2)c2ccccc2)ccc1NS(C)(=O)=O", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0317_C-NMR_43", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_43_q.png" + ], + "question": "Given the molecular formula C21H29ClN2O2 and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCCCC(CCO)c1ccc(Cl)cc1Cl", + "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CNCCO)ccc1Cl", + "CC#Cc1cc(C=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1", + "CN(C)C=Nc1nc(C2CCCCC2)ccc1C#N" + ], + "answer": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CNCCO)ccc1Cl", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0466_IR_44", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_44_q.png" + ], + "question": "Given the molecular formula C28H27N3O2 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCNc1c(C(=O)O)ccc(Br)c1OCC", + "CN1CCc2c(Cl)csc2C(c2ccccc2)C1", + "O=C(O)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1", + "CC1=C(C#N)C(c2cccc3ncc(Cc4ccccc4)cc23)C(C(=O)OC(C)C)=C(C)N1" + ], + "answer": "CC1=C(C#N)C(c2cccc3ncc(Cc4ccccc4)cc23)C(C(=O)OC(C)C)=C(C)N1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0476_MASS_45", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_45_q.png" + ], + "question": "Given the molecular formula C13H8O3S and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=C(O)c1ccc2c(c1)Sc1ccccc1O2", + "COc1ccc(O)c(CNc2ccccc2)c1", + "Cn1ccc(N2CCN(C(=O)OC(C)(C)C)C2=O)n1", + "CCOC(=O)CC1CCC(c2ccc(-c3ccc(=O)[nH]n3)cc2)CC1" + ], + "answer": "O=C(O)c1ccc2c(c1)Sc1ccccc1O2", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0068_H-NMR_46", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_46_q.png" + ], + "question": "Given the molecular formula C10H9ClO3 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=Cc1cc(Cl)c2c(c1)OCCCO2", + "CCCc1nc2c(N)nc3ccccc3c2n1CCCCN", + "CCOc1cc(CN2CCC(NC(=O)c3ccnc(N4CCOCC4)c3)CC2)ccc1Cl", + "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CC4)cc3)cc12" + ], + "answer": "O=Cc1cc(Cl)c2c(c1)OCCCO2", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0020_C-NMR_47", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_47_q.png" + ], + "question": "Given the molecular formula C21H26F2N4O2S and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCC(CC)(OC)c1cccnc1C", + "COc1ccc(O)cc1OC1CCCC1", + "Cn1nc(C(=O)Nc2c[nH]c3ncc(Br)c(F)c23)ccc1=O", + "Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1" + ], + "answer": "Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0399_IR_48", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_48_q.png" + ], + "question": "Given the molecular formula C22H29N5 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccc(O)cc1OC1CCCC1", + "CC(C)(C)OC(=O)[C@@H](N)[C@H]1CCCC(=O)C1", + "Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl", + "Cc1nnc(NCCCN2CC3CCC(CC3)C2)c2cc3ccccn3c12" + ], + "answer": "Cc1nnc(NCCCN2CC3CCC(CC3)C2)c2cc3ccccn3c12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0355_MASS_49", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_49_q.png" + ], + "question": "Given the molecular formula C20H17N3O and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "O=C(Cc1nc(-c2ccc(F)cc2)cn1-c1ccc(F)cc1)N1CCN(c2ncncn2)CC1", + "CCOC(=O)C(C)ON=Cc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC", + "CN1c2cc(-n3ccnc3)sc2C(=O)NC1(C)C", + "CCCc1ccc(-c2nc(-c3cccc4ncccc34)no2)cc1" + ], + "answer": "CCCc1ccc(-c2nc(-c3cccc4ncccc34)no2)cc1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0374_H-NMR_50", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_50_q.png" + ], + "question": "Given the molecular formula C25H25FN2O4 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccccc1-n1ncc(C)c1C(=O)O", + "COC(=O)c1cc(N=C=S)c(C(=O)OC)cc1C", + "CCCCC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccc2c(c1)OCO2", + "CCCCc1c2c(nc3cc(F)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)C[C@]3(O)CC" + ], + "answer": "CCCCc1c2c(nc3cc(F)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)C[C@]3(O)CC", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0503_C-NMR_51", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_51_q.png" + ], + "question": "Given the molecular formula C23H26N2O7S and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1c(-c2cc(F)cc(F)c2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12", + "CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C", + "CCOC(=O)CC1CCC(c2ccc(-c3ccc(=O)[nH]n3)cc2)CC1", + "CS(=O)(=O)OCC1CN(c2ccc3c(c2)CCCCN3C(=O)OCc2ccccc2)C(=O)O1" + ], + "answer": "CS(=O)(=O)OCC1CN(c2ccc3c(c2)CCCCN3C(=O)OCc2ccccc2)C(=O)O1", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0314_IR_52", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_52_q.png" + ], + "question": "Given the molecular formula C12H12N2O3 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccccc1-n1ncc(C)c1C(=O)O", + "Cn1c([N+](=O)[O-])cnc1C=O", + "OCCCCCCCCc1ccc(O)cc1", + "CCOC(=O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2n1C(=O)OC(C)(C)C" + ], + "answer": "COc1ccccc1-n1ncc(C)c1C(=O)O", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0198_MASS_53", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_53_q.png" + ], + "question": "Given the molecular formula C21H23ClF3N5O2 and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Cc1cc(Br)c2c(c1)NCCO2", + "CCOC(=O)c1cc2c(-c3cc(O)c(Cl)cc3Cl)nc(N)nc2s1", + "Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c(Cl)c(-c3ccccc3)nnc21", + "Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl" + ], + "answer": "Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0174_H-NMR_54", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_54_q.png" + ], + "question": "Given the molecular formula C19H16N2O3 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "COc1ccc2c(=O)cc(SC)sc2c1", + "CCOC(=O)C=C(CC)N1CCCC1", + "CNC(=O)Oc1ccc(N=Cc2ccccc2O)c2ccccc12", + "CC(=O)Nc1ccc2c(c1)-c1cccc3nc4ccccc4c(c13)O2" + ], + "answer": "CNC(=O)Oc1ccc(N=Cc2ccccc2O)c2ccccc12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0008_C-NMR_55", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_55_q.png" + ], + "question": "Given the molecular formula C19H27NOS and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CNCCC(CC1CCCCC1)Oc1cccc2sccc12", + "C#CCCCCCCCCCOC1OC(C)CC(N(C)C)C1OC(C)=O", + "CC[C@@H](C)N(C)c1nc2cc(-c3nnn[nH]3)ccc2nc1-c1ccc(F)cc1", + "O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCCc2cc(Cl)ccc21" + ], + "answer": "CNCCC(CC1CCCCC1)Oc1cccc2sccc12", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0542_IR_56", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_IR_56_q.png" + ], + "question": "Given the molecular formula C17H18O4 and the provided IR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CCCCC(CCO)c1ccc(Cl)cc1Cl", + "Cc1nnc(NCCCN2CC3CCC(CC3)C2)c2cc3ccccn3c12", + "CC[C@@H](c1cccc(OC)c1)[C@@H](C)C(=O)N(C)C", + "COC(=O)c1ccc(OCCCc2ccccc2)cc1O" + ], + "answer": "COC(=O)c1ccc(OCCCc2ccccc2)cc1O", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0519_MASS_57", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_MASS_57_q.png" + ], + "question": "Given the molecular formula C8H7BrF3NO and the provided MASS spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "CC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(Cl)c2)c(Cl)c1C", + "NCc1ccc(Br)cc1OC(F)(F)F", + "Cc1ccc(C)n1-c1ccc(CCC(=O)O)cc1", + "Cc1ccc2oc(/C=C/c3ccc(OCCCCl)cc3)nc2c1" + ], + "answer": "NCc1ccc(Br)cc1OC(F)(F)F", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0510_H-NMR_58", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_H-NMR_58_q.png" + ], + "question": "Given the molecular formula C13H9BrFN5O2 and the provided H-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Cn1nc(C(=O)Nc2c[nH]c3ncc(Br)c(F)c23)ccc1=O", + "O=C(CC1=CCCCC1)CC1=CCCCC1", + "COc1c(-c2cc(F)cc(F)c2)c(C(C)N2C(=O)c3ccccc3C2=O)nc2ccc(F)cc12", + "Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1" + ], + "answer": "Cn1nc(C(=O)Nc2c[nH]c3ncc(Br)c(F)c23)ccc1=O", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + }, + { + "id": "MolecularStructureElucidation_MOL_0143_C-NMR_59", + "image_path": [ + "data/Semantic/Molecular Structure Elucidation/Semantic_C-NMR_59_q.png" + ], + "question": "Given the molecular formula C20H40O and the provided C-NMR spectrum, what is the molecular structure (SMILES)?", + "choices": [ + "Nc1nc(C(F)(F)F)c(N2CCCC2)nc1C(=O)Nc1cc(C(F)(F)F)n[nH]1", + "Cc1cc(NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)nn1Cc1cccc(Cl)c1", + "COC(=O)[C@@H](C)NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1", + "CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C" + ], + "answer": "CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C", + "category": "Semantic", + "sub_category": "Molecular Structure Elucidation", + "source": "data/gen/meta_data.json", + "timestamp": "2025-07-24 17:02:00" + } +] \ No newline at end of file diff --git a/data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_078382_0_q.png b/data/Semantic/Molecular Structure Elucidation/Semantic_015a_250723_235952_078382_0_q.png new file mode 100644 index 0000000000000000000000000000000000000000..05e820df8a18e732e2261b55ffe424e0c4ab8fee Binary files /dev/null and b/data/Semantic/Molecular Structure 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Reasoning/Multimodal_Molecular_Reasoning_datasets.json b/data/Semantic/Multimodal Molecular Reasoning/Multimodal_Molecular_Reasoning_datasets.json new file mode 100644 index 0000000000000000000000000000000000000000..88606cc813e76dea2f8bbfd246a207259abacd83 --- /dev/null +++ b/data/Semantic/Multimodal Molecular Reasoning/Multimodal_Molecular_Reasoning_datasets.json @@ -0,0 +1,670 @@ +[ + { + "id": "Semantic_0d4b_250723_110559_961605_2", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_961605_2_q.png" + ], + "question": "The IR spectrum shows a strong peak around 3000 cm⁻¹ and a sharp peak around 1700 cm⁻¹. What functional groups are most likely present in the molecule?", + "choices": [ + "Alcohol and Alkene", + "Carbonyl and Alkene", + "Amine and Alkane", + "Aldehyde and Alkane" + ], + "answer": "Carbonyl and Alkene", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_0d4b_250723_110559_979564_9", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_979564_9_q.png" + ], + "question": "The IR spectrum shows a strong peak around 1700 cm⁻¹. Given the molecular formula C8H10O2, what is the likely functional group responsible for this absorption?", + "choices": [ + "Ester", + "Carbonyl", + "Alcohol", + "Alkene" + ], + "answer": "Carbonyl", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_0d4b_250723_110559_995669_13", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_995669_13_q.png" + ], + "question": "The 1H-NMR spectrum of C7H11NO5 shows a singlet at around 2.2 ppm and a triplet at around 4.5 ppm. Based on the given structure, what do these signals most likely correspond to?", + "choices": [ + "The singlet corresponds to the protons on the carbonyl carbon, and the triplet corresponds to the protons on the nitrogen.", + "The singlet corresponds to the protons on the nitrogen, and the triplet corresponds to the protons adjacent to the oxygen.", + "The singlet corresponds to the protons on the carbon adjacent to the nitrogen, and the triplet corresponds to the protons on the carbon adjacent to the oxygen.", + "The singlet corresponds to the protons on the carbon adjacent to the oxygen, and the triplet corresponds to the protons on the carbon adjacent to the nitrogen." + ], + "answer": "The singlet corresponds to the protons on the carbon adjacent to the nitrogen, and the triplet corresponds to the protons on the carbon adjacent to the oxygen.", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:05:59" + }, + { + "id": "Semantic_0d4b_250723_110600_047009_27", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110600_047009_27_q.png" + ], + "question": "The IR spectrum shows a strong peak around 1300 cm⁻¹ and another strong peak around 1150 cm⁻¹. What functional group is most likely present in the molecule C4H6O2S based on these peaks?", + "choices": [ + "Carbonyl group", + "Sulfonyl group", + "Alcohol group", + "Carboxylic acid group" + ], + "answer": "Sulfonyl group", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:06:00" + }, + { + "id": "Semantic_0d4b_250723_110600_067428_39", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110600_067428_39_q.png" + ], + "question": "The IR spectrum shows a strong peak around 1700 cm⁻¹, indicating the presence of a carbonyl group. Given the molecular formula C8H8O, which structural feature is most consistent with this IR spectrum?", + "choices": [ + "Aldehyde", + "Ester", + "Ketone", + "Carboxylic Acid" + ], + "answer": "Ketone", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:06:00" + }, + { + "id": "Semantic_0d4b_250723_110600_083118_44", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110600_083118_44_q.png" + ], + "question": "The IR spectrum displays a strong peak around 1700 cm⁻¹. What functional group is most likely present based on this information?", + "choices": [ + "Carbonyl", + "Alcohol", + "Amine", + "Alkene" + ], + "answer": "Carbonyl", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:06:00" + }, + { + "id": "Semantic_0d4b_250723_110600_097072_49", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110600_097072_49_q.png" + ], + "question": "The IR spectrum shows a strong peak around 1700 cm⁻¹. Based on the given molecular formula, C7H10O3, what functional groups are most likely present in the molecule?", + "choices": [ + "Ester and ketone", + "Ester and alcohol", + "Carbonyl and ether", + "Carboxylic acid and aldehyde" + ], + "answer": "Ester and ketone", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 11:06:00" + }, + { + "id": "Semantic_0d4b_250723_235952_961233_3", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_235952_961233_3_q.png" + ], + "question": "The mass spectrum of a molecule shows prominent peaks at m/z 116, 184, 244, and 274. Based on the molecular formula C7H11NO5, what is the likely significance of the peak at m/z 244?", + "choices": [ + "Fragment ion of the molecule", + "Isotopic pattern", + "Molecular ion peak", + "Base peak" + ], + "answer": "Fragment ion of the molecule", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 23:59:52" + }, + { + "id": "Semantic_0d4b_250723_235953_087914_10", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_235953_087914_10_q.png" + ], + "question": "The molecule C10H10O exhibits a mass spectrum with peaks at m/z values of 39, 90, 115, 118, and 146. Which peak most likely corresponds to the base peak (most intense peak)?", + "choices": [ + "39", + "90", + "115", + "118", + "146" + ], + "answer": "118", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 23:59:53" + }, + { + "id": "Semantic_0d4b_250723_235953_143239_14", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_235953_143239_14_q.png" + ], + "question": "The mass spectrum shows peaks at m/z 107 and 109. What is the most likely reason for the presence of these peaks?", + "choices": [ + "Aromatic ring substitution", + "Isotopic pattern due to chlorine", + "Presence of a nitro group", + "Isotopic pattern due to bromine" + ], + "answer": "Isotopic pattern due to bromine", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 23:59:53" + }, + { + "id": "Semantic_0d4b_250723_235953_252730_22", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_235953_252730_22_q.png" + ], + "question": "The mass spectrum shows peaks at m/z values of 29, 39, 41, 55, and 69. Considering the molecular formula C5H10, which peak corresponds to the molecular ion of the compound?", + "choices": [ + "29", + "39", + "55", + "69" + ], + "answer": "69", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 23:59:53" + }, + { + "id": "Semantic_0d4b_250723_235953_262013_23", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_235953_262013_23_q.png" + ], + "question": "The mass spectrum of a compound with the molecular formula C6H11NO shows a prominent peak at m/z 112. Considering the possible isotopic patterns and molecular fragments, which peak is most likely the molecular ion peak?", + "choices": [ + "112", + "95", + "84", + "55" + ], + "answer": "112", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 23:59:53" + }, + { + "id": "Semantic_0d4b_250723_235953_303322_26", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_235953_303322_26_q.png" + ], + "question": "The IR spectrum of C6H12O3 shows a prominent peak around 1700 cm⁻¹ and several peaks in the 3000-3500 cm⁻¹ range. What functional groups are present in the molecule?", + "choices": [ + "Carbonyl and Alcohol", + "Carbonyl and Alkene", + "Alcohol and Alkene", + "Ester and Alkene" + ], + "answer": "Carbonyl and Alcohol", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-23 23:59:53" + }, + { + "id": "Semantic_0d4b_250725_115530", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_115530_q.png" + ], + "question": "The Raman spectrum of the molecule OC1CCC1=O (2-hydroxycyclopentanone) shows a series of strong peaks in the 2800-3000 cm⁻¹ region. These peaks are most likely attributed to which type of molecular vibration?", + "choices": [ + "C-H stretching", + "O-H stretching", + "C=O stretching", + "N-H stretching" + ], + "answer": "C-H stretching,", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 11:55:30" + }, + { + "id": "Semantic_0d4b_250725_120853", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_120853_q.png" + ], + "question": "Which functional group is most likely responsible for the strong peak observed near 2100 cm⁻¹ in the Raman spectrum?", + "choices": [ + "N-H", + "C≡N", + "S-C≡N", + "N=C=O" + ], + "answer": "C≡N", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:08:53" + }, + { + "id": "Semantic_0d4b_250725_121417", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_121417_q.png" + ], + "question": "Which functional group is characterized by two sharp, well-resolved peaks at approximately 3400 cm⁻¹ and 3500 cm⁻¹?", + "choices": [ + "O-H stretching of an alcohol", + "C-H stretching of a terminal alkyne", + "N-H stretching of a secondary amine", + "Symmetric and asymmetric N-H stretching of a primary amine" + ], + "answer": "Symmetric and asymmetric N-H stretching of a primary amine", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:14:17" + }, + { + "id": "Semantic_0d4b_250725_121921", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_121921_q.png" + ], + "question": "In addition to the strong peak at ~2250 cm⁻¹, the spectrum also shows a signal in the 3000-3100 cm⁻¹ region. Overall, which structure is most consistent with this spectrum?", + "choices": [ + "Aromatic nitrile", + "Fatty ketone", + "Terminal alkyne alcohol", + "Fatty amine" + ], + "answer": "Aromatic nitrile", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:19:21" + }, + { + "id": "Semantic_0d4b_250725_122351", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_122351_q.png" + ], + "question": "The Raman spectrum has a strong and sharp peak around 3300 cm⁻¹ and another sharp peak around 3600 cm⁻¹. These signals are most indicative of the presence of which two functional groups in the molecule?", + "choices": [ + "Terminal alkyne and alcohol", + "Primary amine and alkane", + "Nitrile and ketone", + "Carboxylic acid and alkene" + ], + "answer": "Terminal alkyne and alcohol", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:23:51" + }, + { + "id": "Semantic_0d4b_250725_123059", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_123059_q.png" + ], + "question": "Besides the main nitrile peaks, the spectrum also shows signals at ~1650 cm⁻¹ and ~2900 cm⁻¹. What are these signals most likely corresponding to?", + "choices": [ + "C=C and aliphatic C-H", + "C=O and aromatic C-H", + "N-H and O-H", + "C-O and alkyne C-H" + ], + "answer": "C=C and aliphatic C-H", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:30:59" + }, + { + "id": "Semantic_0d4b_250725_123518", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_123518_q.png" + ], + "question": "The Raman spectrum shows a sharp peak at ~3620 cm⁻¹, another peak at ~1740 cm⁻¹, and strong signals in the 2800-3000 cm⁻¹ region. Which class of compounds best matches this combination of features?", + "choices": [ + "Aromatic alcohol", + "Aliphatic ketone", + "Aliphatic carboxylic acid", + "Primary amine" + ], + "answer": "Aliphatic carboxylic acid", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:35:18" + }, + { + "id": "Semantic_0d4b_250725_123942", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_123942_q.png" + ], + "question": "By examining the entire spectrum, particularly the 1600-1800 cm⁻¹ region, we can infer that the molecule is least likely to contain which of the following functional groups?", + "choices": [ + "Alcohols", + "Nitriles", + "Alkanes", + "Ketones or aldehydes" + ], + "answer": "Ketones or aldehydes", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:39:42" + }, + { + "id": "Semantic_0d4b_250725_124809", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_124809_q.png" + ], + "question": "This Raman spectrum shows a very strong peak at around 2200 cm⁻¹ and a series of strong peaks in the 2800-3000 cm⁻¹ region. These features are most indicative of which two functional groups in the molecule?", + "choices": [ + "Ketones and alcohols", + "Nitriles and alkanes", + "Acylenes and amines", + "Alkenes and carboxylic acids" + ], + "answer": "Nitriles and alkanes", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:48:09" + }, + { + "id": "Semantic_0d4b_250725_125428", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_125428_q.png" + ], + "question": "Based on the characteristics of the spectrum in the high wavenumber region (>3000 cm⁻¹), especially the single strong peak at around 3450 cm⁻¹, what type of amide is it most likely to be?", + "choices": [ + "Primary amide (R-CO-NH₂)", + "Tertiary amide (R-CO-NR'R'')", + "Internal amide (cyclic amide)", + "Amide (R-CO-NH-R')" + ], + "answer": "Amide (R-CO-NH-R')", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 12:54:28" + }, + { + "id": "Semantic_0d4b_250725_130840", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_130840_q.png" + ], + "question": "Assume the absorbance at 13 nm is 0.43. If the concentration of the sample is doubled, according to the Beer-Lambert Law, what is the expected new absorbance?", + "choices": [ + "0.43", + "0.215", + "0.86", + "0.0" + ], + "answer": "0.86", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:08:40" + }, + { + "id": "Semantic_0d4b_250725_133554", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_133554_q.png" + ], + "question": "If the sample is diluted with a solvent to make its concentration half of the original, what would be the new absorbance at 7.0 nm?", + "choices": [ + "About 0.14", + "About 0.07", + "About 0.036", + "About 0.0" + ], + "answer": "About 0.036", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:35:54" + }, + { + "id": "Semantic_0d4b_250725_134008", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_134008_q.png" + ], + "question": "The two absorption peaks in this spectrum are located at approximately 5.8 nm and 7.2 nm. Which of these electronic transitions has higher energy?", + "choices": [ + "Transition at 5.8 nm", + "Transition at 7.2 nm", + "Energy is the same", + "Cannot compare" + ], + "answer": "Transition at 5.8 nm", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:40:08" + }, + { + "id": "Semantic_0d4b_250725_134337", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_134337_q.png" + ], + "question": "Compare the two main absorption peaks located at approximately 6.2 nm and 7.6 nm in this spectrum, which one represents a higher energy electronic transition?", + "choices": [ + "Transition at 7.6 nm", + "Transition at 6.2 nm", + "Both have the same energy", + "Cannot be determined" + ], + "answer": "Transition at 6.2 nm", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:43:37" + }, + { + "id": "Semantic_0d4b_250725_134852", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_134852_q.png" + ], + "question": "Assume the maximum absorbance of the CN(C)C(=O)CCO molecule at 6.8 nm is approximately 0.073. If the concentration of the molecule's solution is tripled, according to the Beer-Lambert law, what is the expected new maximum absorbance?", + "choices": [ + "0.073", + "0.024", + "0.219", + "Maintain unchanged" + ], + "answer": "0.219", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:48:52" + }, + { + "id": "Semantic_0d4b_250725_135248", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_135248_q.png" + ], + "question": "Compare the two electronic transitions of the CC(CCC#N)C=O molecule at approximately 4.5 nm (shoulder peak) and 6.5 nm (main peak), which one has higher energy?", + "choices": [ + "Transition at 6.5 nm", + "Energy is equal", + "Transition at 4.5 nm", + "Cannot be compared" + ], + "answer": "Transition at 4.5 nm", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:52:48" + }, + { + "id": "Semantic_0d4b_250725_135623", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_135623_q.png" + ], + "question": "The spectrum of the CC1CN=COCO1 molecule displayed in the figure shows multiple clear and well-separated sharp peaks, which is known as vibrational fine structure. This phenomenon is usually observed in which type of molecules?", + "choices": [ + "Small,non-conjugated aliphatic molecules", + "Large,rigid conjugated aromatic systems", + "Saturated cyclic alcohols", + "Simple ketones or aldehydes" + ], + "answer": "Large, rigid conjugated aromatic systems", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 13:56:23" + }, + { + "id": "Semantic_0d4b_250725_140203", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_140203_q.png" + ], + "question": "Analyze the UV-Vis spectrum of the compound CN1C2CC(=NO)C12C, and determine which of the two absorption peaks at approximately 5.2 nm and approximately 7.0 nm corresponds to a higher energy electron transition?", + "choices": [ + "Transition at 7.0 nm", + "Both have the same energy", + "Cannot be determined", + "Transition at 5.2 nm" + ], + "answer": "Transition at 5.2 nm", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 14:02:03" + }, + { + "id": "Semantic_0d4b_250725_144134", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_144134_q.png" + ], + "question": "An independent cross peak was observed at about (¹H = 6.5 ppm, ¹³C = 75 ppm). Which proton-carbon pair in the molecule is this peak most likely to represent?", + "choices": [ + "N-methyl group (-NCH₃)", + "A methylene in a cyclohexyl ring (-CH₂-)", + "A methylene connected to an ether oxygen atom (-O-CH-)", + "A C-H bond on an aromatic ring" + ], + "answer": "A methylene connected to an ether oxygen atom (-O-CH-)", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 14:41:34" + }, + { + "id": "Semantic_0d4b_250725_145143", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_145143_q.png" + ], + "question": "A related peak appears at approximately (¹H = 6.6 ppm, ¹³C = 62 ppm) in the spectrum. Which type of C-H bond is this peak most likely to represent?", + "choices": [ + "Aromatic C-H bond", + "Aliphatic C-H bond in simple alkanes", + "C-H bond attached to a heteroatom (such as oxygen)", + "C-H bond in the aldehyde group" + ], + "answer": "C-H bond attached to a heteroatom (such as oxygen)", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 14:51:43" + }, + { + "id": "Semantic_0d4b_250725_145527", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_145527_q.png" + ], + "question": "Most of the signals in the spectrum are concentrated in the region of hydrogen chemical shift 3.0-3.5 ppm. Which type of proton is most likely represented by the signals in this region?", + "choices": [ + "Protons on the aromatic ring", + "Protons on the fatty acid chain", + "Aldehyde proton", + "Alkenyl proton" + ], + "answer": "Protons on the fatty acid chain", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 14:55:27" + }, + { + "id": "Semantic_0d4b_250725_151149", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_151149_q.png" + ], + "question": "The HSQC spectrum clearly shows two groups of signals: one in the aromatic/alkene region (¹H > 9 ppm), and the other in the aliphatic region (¹H between 3-6 ppm). What structural feature of the molecule does this directly indicate?", + "choices": [ + "The molecule is a simple straight-chain alkane", + "The molecule is a pure", + "symmetrical aromatic compound", + "The molecule has both aliphatic and aromatic (or olefinic) structural units", + "The molecule only contains sp3 hybridized carbon atoms" + ], + "answer": "The molecule has both aliphatic and aromatic (or olefinic) structural units", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 15:11:49" + }, + { + "id": "Semantic_0d4b_250725_152701", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_152701_q.png" + ], + "question": "This HSQC spectrum shows several related cross peaks. Two signals appear in the very low field region (¹H ≈ 10 ppm, ¹³C ≈ 115-120 ppm), while the other signals are located in the aliphatic region (¹H < 5 ppm). Which of the following best describes the molecule consistent with this spectrum?", + "choices": [ + "Molecule containing a conjugated π system and aliphatic parts", + "Saturated ketone", + "Molecule containing an isolated double bond", + "Simple alcohol" + ], + "answer": "Molecule containing a conjugated π system and aliphatic parts", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 15:27:01" + }, + { + "id": "Semantic_0d4b_250725_153121", + "image_path": [ + "data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250725_153121_q.png" + ], + "question": "In the spectrum, a cluster of signals with ¹H chemical shifts of about 10 ppm and ¹³C chemical shifts between 115-125 ppm best represents which type of C-H bond?", + "choices": [ + "Electron-deficient aromatic ring C-H bonds", + "C-H bonds in ordinary alkanes", + "C-H bonds in aldehyde groups (-CHO)", + "C-H bonds directly bonded to oxygen atoms (such as methoxy)" + ], + "answer": "Electron-deficient aromatic ring C-H bonds", + "category": "Semantic", + "sub_category": "Multimodal Molecular Reasoning", + "source": "", + "timestamp": "2025-07-25 15:31:21" + } +] \ No newline at end of file diff --git a/data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_961605_2_q.png b/data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_961605_2_q.png new file mode 100644 index 0000000000000000000000000000000000000000..d8e1db2ab270f3038b672845d58c1879479fded8 Binary files /dev/null and b/data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_961605_2_q.png differ diff --git a/data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_979564_9_q.png b/data/Semantic/Multimodal Molecular Reasoning/Semantic_0d4b_250723_110559_979564_9_q.png new file mode 100644 index 0000000000000000000000000000000000000000..27200c35f8c41e12b1c5ec913466f1503e2cce89 Binary files /dev/null and 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0000000000000000000000000000000000000000..ff252e734b13bebef4258bf8d39efa4426b53f8f Binary files /dev/null and b/data/Signal/.DS_Store differ diff --git a/data/Signal/Basic Feature Extraction/Basic_Feature_Extraction_datasets.json b/data/Signal/Basic Feature Extraction/Basic_Feature_Extraction_datasets.json new file mode 100644 index 0000000000000000000000000000000000000000..5da6e496a582d4791146ead0f7366e7a832006de --- /dev/null +++ b/data/Signal/Basic Feature Extraction/Basic_Feature_Extraction_datasets.json @@ -0,0 +1,920 @@ +[ + { + "id": "Signal_31cb_250723_110555_042949_38", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_042949_38_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_059085_39", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_059085_39_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_074350_40", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_074350_40_q.png" + ], + "question": "Please select the approximate ppm value of the doublet peak observed in the image.", + "choices": [ + "~1.2 ppm", + "~2.1 ppm", + "~4.2 ppm", + "~3.5 ppm" + ], + "answer": "~2.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_101337_41", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_101337_41_q.png" + ], + "question": "Please select the approximate ppm value of the prominent peak in the 6-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_131582_42", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_131582_42_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_144926_43", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_144926_43_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_213623_47", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_213623_47_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 6-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110555_249084_49", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110555_249084_49_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_31cb_250723_110554_139246_0", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_139246_0_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_194493_3", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_194493_3_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_219294_5", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_219294_5_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_233301_6", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_233301_6_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_246549_7", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_246549_7_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_260275_8", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_260275_8_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 6-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_289512_9", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_289512_9_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_302504_10", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_302504_10_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_330197_12", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_330197_12_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_343179_13", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_343179_13_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 6-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_373915_14", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_373915_14_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~2900 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_425586_18", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_425586_18_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 7-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_451699_19", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_451699_19_q.png" + ], + "question": "Please select the approximate ppm value of the most prominent peak within the 1-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~4.0 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_480408_20", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_480408_20_q.png" + ], + "question": "Please select the approximate ppm value of the strongest peak in the image.", + "choices": [ + "~1.2 ppm", + "~2.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_504753_21", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_504753_21_q.png" + ], + "question": "Please select the approximate ppm value of the strongest peak in the image.", + "choices": [ + "~0.9 ppm", + "~2.5 ppm", + "~4.1 ppm", + "~7.3 ppm" + ], + "answer": "~0.9 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_531538_22", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_531538_22_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_545864_23", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_545864_23_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_561481_24", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_561481_24_q.png" + ], + "question": "Please select the approximate ppm value of the most downfield peak in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_641682_26", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_641682_26_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_653482_27", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_653482_27_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_666676_28", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_666676_28_q.png" + ], + "question": "Please select the approximate ppm value of the peak in the image.", + "choices": [ + "~0.5 ppm", + "~1.5 ppm", + "~2.5 ppm", + "~3.5 ppm" + ], + "answer": "~1.5 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_689438_29", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_689438_29_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_730570_31", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_730570_31_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 1-4 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~2.5 ppm", + "~3.5 ppm", + "~4.0 ppm" + ], + "answer": "~1.2 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_754101_32", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_754101_32_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 6-8 ppm chemical shift range in the image.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_791894_34", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_791894_34_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~2900 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_803699_35", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_803699_35_q.png" + ], + "question": "Please select the approximate ppm value of the peak within the 2-4 ppm chemical shift range in the image.", + "choices": [ + "~0.9 ppm", + "~2.2 ppm", + "~3.5 ppm", + "~7.1 ppm" + ], + "answer": "~2.2 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_843013_36", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_843013_36_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1700 cm⁻¹", + "~2900 cm⁻¹", + "~3400 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~1700 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250723_110554_987937_37", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250723_110554_987937_37_q.png" + ], + "question": "Please select the approximate ppm value of the peak observed in the H-NMR spectrum.", + "choices": [ + "~1.2 ppm", + "~3.5 ppm", + "~7.1 ppm", + "~9.0 ppm" + ], + "answer": "~7.1 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-23 11:05:54" + }, + { + "id": "Signal_31cb_250725_103249", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_103249_q.png" + ], + "question": "Please select the approximate wave number of the strongest peak in the figure.", + "choices": [ + "~1500 cm⁻¹", + "~3000 cm⁻¹", + "~2900 cm⁻¹", + "~1700 cm⁻¹" + ], + "answer": "~3000 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:32:49" + }, + { + "id": "Signal_31cb_250725_103714", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_103714_q.png" + ], + "question": "Based on this Raman spectrum, which functional group is the molecule most likely to contain?", + "choices": [ + "羧酸", + "烷烃", + "醇", + "芳香族" + ], + "answer": "烷烃", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:37:14" + }, + { + "id": "Signal_31cb_250725_103947", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_103947_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1600 cm⁻¹", + "~2900 cm⁻¹", + "~3700 cm⁻¹", + "~1100 cm⁻¹" + ], + "answer": "~2900 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:39:47" + }, + { + "id": "Signal_31cb_250725_104232", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_104232_q.png" + ], + "question": "Please select the approximate wavenumber of the strongest absorption peak in the image.", + "choices": [ + "~1400 cm⁻¹", + "~2300 cm⁻¹", + "~2900 cm⁻¹", + "~3500 cm⁻¹" + ], + "answer": "~2300 cm⁻¹", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:42:32" + }, + { + "id": "Signal_31cb_250725_105131", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_105131_q.png" + ], + "question": "The molecule showed multiple peaks in the fingerprint region (500-1500 cm⁻¹), indicating what structural features the molecule may have?", + "choices": [ + "Simple straight-chain structure", + "Complex ring structure", + "Aromatic structure", + "Highly symmetrical structure" + ], + "answer": "Complex ring structure", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:51:31" + }, + { + "id": "Signal_31cb_250725_105654", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_105654_q.png" + ], + "question": "How many obvious absorption peaks are there in this spectrum?", + "choices": [ + "1", + "2", + "3", + "4" + ], + "answer": "2", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:56:54" + }, + { + "id": "Signal_31cb_250725_105854", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_105854_q.png" + ], + "question": "Please select the approximate wavelength of the strongest absorption peak in the UV-Vis spectrum.", + "choices": [ + "~7 nm", + "~8 nm", + "~9 nm", + "~10 nm" + ], + "answer": "~9 nm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 10:58:54" + }, + { + "id": "Signal_31cb_250725_110110", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_110110_q.png" + ], + "question": "Please select the approximate wavelength of the strongest absorption peak in the UV-Vis spectrum.", + "choices": [ + "~6.5 nm", + "~7.0 nm", + "~8.0 nm", + "~9.0 nm" + ], + "answer": "~8.0 nm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:01:10" + }, + { + "id": "Signal_31cb_250725_110456", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_110456_q.png" + ], + "question": "What is the approximate absorbance value of the strongest absorption peak in the UV-Vis spectrum?", + "choices": [ + "~0.040", + "~0.050", + "~0.060", + "~0.070" + ], + "answer": "~0.060", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:04:56" + }, + { + "id": "Signal_31cb_250725_111025", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_111025_q.png" + ], + "question": "What is the approximate wavelength of the second strongest absorption peak in this spectrum?", + "choices": [ + "~4.4 nm", + "~6.2 nm", + "~7.0 nm", + "~9.5 nm" + ], + "answer": "~4.4 nm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:10:25" + }, + { + "id": "Signal_31cb_250725_111831", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_111831_q.png" + ], + "question": "Please select the chemical shift range corresponding to the most concentrated signal area in the HSQC spectrum.", + "choices": [ + "δH 2-4 ppm,δC 30-60 ppm", + "δH 6-8 ppm,δC 120-140 ppm", + "δH 9-10 ppm,δC 180-200 ppm", + "δH 0-1 ppm,δC 10-20 ppm" + ], + "answer": "δH 2-4 ppm,δC 30-60 ppm,", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:18:31" + }, + { + "id": "Signal_31cb_250725_112626", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_112626_q.png" + ], + "question": "Based on the HSQC spectrum, which signal region is missing in the sample?", + "choices": [ + "δH 0-2 ppm", + "δH 2-4 ppm", + "δH 4-6 ppm", + "δH 10-12 ppm" + ], + "answer": "δH 0-2 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:26:26" + }, + { + "id": "Signal_31cb_250725_112955", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_112955_q.png" + ], + "question": "Which chemical displacement region in the HSQC spectrum is obviously missing the signal?", + "choices": [ + "δH 0-3 ppm", + "δH 6-8 ppm", + "δH 10-12 ppm", + "δH 4-6 ppm" + ], + "answer": "δH 0-3 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:29:55" + }, + { + "id": "Signal_31cb_250725_113531", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_113531_q.png" + ], + "question": "Based on this HSQC spectrum, which structure is most likely absent in this molecule?", + "choices": [ + "Aliphatic CH/CH2", + "Typical benzene ring (δH 7-8 ppm region)", + "Downfield CH groups", + "CH connected to heteroatoms" + ], + "answer": "Typical benzene ring (δH 7-8 ppm region)", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:35:31" + }, + { + "id": "Signal_31cb_250725_114401", + "image_path": [ + "data/Signal/Basic Feature Extraction/Signal_31cb_250725_114401_q.png" + ], + "question": "Please select the carbon spectrum chemical shift values corresponding to the approximately 0-2 ppm hydrogen spectrum region in the figure.", + "choices": [ + "~30 ppm", + "~45 ppm", + "~60 ppm", + "~12 ppm" + ], + "answer": "~12 ppm", + "category": "Signal", + "sub_category": "Basic Feature Extraction", + "source": "", + "timestamp": "2025-07-25 11:44:01" + } +] \ No newline at end of file diff --git a/data/Signal/Basic Feature 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b/data/Signal/Impurity Peak Detection/Impurity_Peak_Detection_datasets.json @@ -0,0 +1,506 @@ +[ + { + "id": "Signal_43e6_250723_110556_007084_13", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_007084_13_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_216780_20", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_216780_20_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_481409_27", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_481409_27_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_507471_28", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_507471_28_q.png" + ], + "question": "Please observe this spectrum carefully. There is an unexpected signal around 4.8 ppm. What is this signal most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_561663_30", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_561663_30_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Reference standard", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_588456_31", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_588456_31_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_613594_32", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_613594_32_q.png" + ], + "question": "Please observe this spectrum carefully. There is a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_642202_33", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_642202_33_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_675903_34", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_675903_34_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_704795_35", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_704795_35_q.png" + ], + "question": "Please observe this spectrum carefully. There is an unexpected peak at around 2.5 ppm. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Instrument noise", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_732880_37", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_732880_37_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_782589_39", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_782589_39_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_805209_40", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_805209_40_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_828128_42", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_828128_42_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_850432_43", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_850432_43_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_900778_45", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_900778_45_q.png" + ], + "question": "Please observe this spectrum carefully. There is an unexpected signal at 2.5 ppm. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_926188_46", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_926188_46_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_952442_47", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_952442_47_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110556_996457_49", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110556_996457_49_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1.2 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:56" + }, + { + "id": "Signal_43e6_250723_110555_262424_0", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_262424_0_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 8 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_287614_1", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_287614_1_q.png" + ], + "question": "Please observe this spectrum carefully. There is a distinct additional peak around 1.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_353483_3", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_353483_3_q.png" + ], + "question": "Please observe this spectrum carefully. There is a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_386195_4", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_386195_4_q.png" + ], + "question": "Please observe this spectrum carefully. There is a distinct additional peak around 1.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_866400_8", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_866400_8_q.png" + ], + "question": "Please observe this spectrum carefully. There is a distinct additional peak around 1.5 ppm in the image that does not match the expected signals of the target compound. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_897360_9", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_897360_9_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 2.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_930569_10", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_930569_10_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is an unexpected peak around 120 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_955691_11", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_955691_11_q.png" + ], + "question": "Please observe this spectrum carefully. There is an unexpected signal around 1.2 ppm. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + }, + { + "id": "Signal_43e6_250723_110555_981610_12", + "image_path": [ + "data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_981610_12_q.png" + ], + "question": "Please observe this spectrum carefully. Besides the signals from the target compound, there is also a distinct additional peak around 1.5 ppm in the image. What is this peak most likely?", + "choices": [ + "Solvent impurity", + "Target compound", + "Instrument noise", + "Reference standard" + ], + "answer": "Solvent impurity", + "category": "Signal", + "sub_category": "Impurity Peak Detection", + "source": "", + "timestamp": "2025-07-23 11:05:55" + } +] \ No newline at end of file diff --git a/data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_262424_0_q.png b/data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_262424_0_q.png new file mode 100644 index 0000000000000000000000000000000000000000..c552ffb62ae94bf21b8140b47a35f38a565cc0ca Binary files /dev/null and b/data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_262424_0_q.png differ diff --git a/data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_287614_1_q.png b/data/Signal/Impurity Peak Detection/Signal_43e6_250723_110555_287614_1_q.png new file mode 100644 index 0000000000000000000000000000000000000000..738803b2f3603646162ad6eac2b34bb4a3633b3a 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"Spectrum Quality Assessment", + "source": "", + "timestamp": "2025-07-23 11:05:53" + }, + { + "id": "Signal_5452_250723_110553_965328_42", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_5452_250723_110553_965328_42_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No, the signal is very clear", + "Localized noise", + "Very low noise, negligible" + ], + "answer": "No, the signal is very clear", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "", + "timestamp": "2025-07-23 11:05:53" + }, + { + "id": "Signal_bf6e_250723_092037", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_092037_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Yes", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://p1.itc.cn/images01/20230810/f79fff9089ac43d1b78e05f229339e4f.jpeg", + "timestamp": "2025-07-23 09:20:37" + }, + { + "id": "Signal_bf6e_250723_091906", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_091906_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Yes", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img1.baidu.com/it/u=118741898,2377967634&fm=253&fmt=auto&app=138&f=GIF?w=499&h=241", + "timestamp": "2025-07-23 09:19:06" + }, + { + "id": "Signal_bf6e_250723_091716", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_091716_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "No,the signal is very clear", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img0.baidu.com/it/u=2067000240,1877898769&fm=253&fmt=auto&app=138&f=JPEG?w=723&h=500", + "timestamp": "2025-07-23 09:17:16" + }, + { + "id": "Signal_bf6e_250723_091509", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_091509_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://ng1.17img.cn/bbsfiles/images/2005/12/200512311407_12573_1792583_3.gif", + "timestamp": "2025-07-23 09:15:09" + }, + { + "id": "Signal_bf6e_250723_091251", + "image_path": [ + "data/Signal/Spectrum Quality 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"timestamp": "2025-07-23 09:07:57" + }, + { + "id": "Signal_bf6e_250723_082730", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_082730_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://www.chemicalbook.com/Spectrum/99910-50-6_1HNMR.png", + "timestamp": "2025-07-23 08:27:30" + }, + { + "id": "Signal_bf6e_250723_082251", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_082251_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum 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+ "answer": "No,the signal is very clear", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://gngfzxb.ecust.edu.cn/fileGNGFZXB/journal/article/gngfzxb/2018/6/gngfzxb-31-6-569-7.jpg", + "timestamp": "2025-07-23 08:16:41" + }, + { + "id": "Signal_bf6e_250723_001530", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_001530_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://gss0.baidu.com/9vo3dSag_xI4khGko9WTAnF6hhy/zhidao/pic/item/9213b07eca80653805abce5d97dda144ad34823e.jpg", + "timestamp": "2025-07-23 00:15:30" + }, + { + "id": "Signal_bf6e_250723_001406", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_001406_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img.mianfeiwendang.com/pic/af758d2d8e9577c067bb94e5/1-660-png_6_0_0_135_182_553_389_892.979_1262.879-938-0-0-938.jpg", + "timestamp": "2025-07-23 00:14:06" + }, + { + "id": "Signal_bf6e_250723_001211", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_001211_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://www.chemicalbook.com/Spectrum/388575-52-8_1HNMR.png", + "timestamp": "2025-07-23 00:12:11" + }, + { + "id": "Signal_bf6e_250723_001029", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_001029_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Yes", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img1.baidu.com/it/u=1345535371,1005686545&fm=253&fmt=auto&app=138&f=GIF?w=500&h=356", + "timestamp": "2025-07-23 00:10:29" + }, + { + "id": "Signal_bf6e_250723_000857", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250723_000857_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://book.img.zhangyue01.com/group61/M00/D6/2D/CmQUOFz29USEBb4FAAAAAPByMIw381205096.jpg?v=lqXj6Ijm&t=CmQUOFz29UQ", + "timestamp": "2025-07-23 00:08:57" + }, + { + "id": "Signal_bf6e_250722_231336", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_231336_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "No,the signal is very clear", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img2.soutiyun.com/ask/uploadfile/6012001-6015000/e6eb7ed990bc2335015298673166d61b.png", + "timestamp": "2025-07-22 23:13:36" + }, + { + "id": "Signal_bf6e_250722_231020", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_231020_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img2.soutiyun.com/ask/uploadfile/5970001-5973000/0229f447b532f69a74524c987775983e.jpg", + "timestamp": "2025-07-22 23:10:20" + }, + { + "id": "Signal_bf6e_250722_230729", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_230729_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "No,the signal is very clear", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://tse1.mm.bing.net/th/id/OIP.lqF6inB2W2noT5nnGanYVAHaEA?rs=1&pid=ImgDetMain&o=7&rm=3", + "timestamp": "2025-07-22 23:07:29" + }, + { + "id": "Signal_bf6e_250722_230533", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_230533_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img2.soutiyun.com/ask/2020-03-05/952214961869897.png", + "timestamp": "2025-07-22 23:05:33" + }, + { + "id": "Signal_bf6e_250722_225341", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_225341_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "No,the signal is very clear", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://emerypharma.com/wp-content/uploads/2018/04/1H-edited2.jpg", + "timestamp": "2025-07-22 22:53:41" + }, + { + "id": "Signal_bf6e_250722_225136", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_225136_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img-blog.csdnimg.cn/img_convert/086d4053ade03a7ba51bc0440a66c078.png", + "timestamp": "2025-07-22 22:51:36" + }, + { + "id": "Signal_bf6e_250722_224842", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_224842_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://img.mianfeiwendang.com/pic/af758d2d8e9577c067bb94e5/3-435-png_6_0_0_135_181_513_344_892.979_1262.879-649-0-44-649.jpg", + "timestamp": "2025-07-22 22:48:42" + }, + { + "id": "Signal_bf6e_250722_224440", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_224440_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Localized noise", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://th.bing.com/th/id/R.879fbcdc7f39bf21c0eebe9da9e978d5?rik=DNTYYTJmRaKRYw&pid=ImgRaw&r=0", + "timestamp": "2025-07-22 22:44:40" + }, + { + "id": "Signal_bf6e_250722_223625", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_223625_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://www.chemicalbook.com/Spectrum/57-13-6_MS.gif", + "timestamp": "2025-07-22 22:36:25" + }, + { + "id": "Signal_bf6e_250722_223336", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_223336_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Yes", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://xb.njucm.edu.cn/fileNJZYYDXXB/journal/article/njzyydxxb/2022/10/njzyydxxb-38-10-945-1.jpg", + "timestamp": "2025-07-22 22:33:36" + }, + { + "id": "Signal_bf6e_250722_222706", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_222706_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Yes", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://10812807.s21i.faiusr.com/4/ABUIABAEGAAg5_KoiwYo46-u_gcwxAQ4yAI.png.webp", + "timestamp": "2025-07-22 22:27:06" + }, + { + "id": "Signal_bf6e_250722_222454", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_222454_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://www.chemicalbook.com/Spectrum/540-59-0_FT_IR.png", + "timestamp": "2025-07-22 22:24:54" + }, + { + "id": "Signal_bf6e_250722_222317", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_222317_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://www.chemicalbook.com/Spectrum/24969-06-0_IR.png", + "timestamp": "2025-07-22 22:23:17" + }, + { + "id": "Signal_bf6e_250722_213229", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_213229_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://www.azooptics.com/image-handler/ts/20250529103317/ri/1350/src/images/Article_Images/ImageForArticle_2777_17485291976139619.jpg", + "timestamp": "2025-07-22 21:32:29" + }, + { + "id": "Signal_bf6e_250722_212940", + "image_path": [ + "data/Signal/Spectrum Quality Assessment/Signal_bf6e_250722_212940_q.png" + ], + "question": "Does this spectrum show obvious signal quality issues?", + "choices": [ + "Yes", + "No,the signal is very clear", + "Localized noise", + "Very low noise,egligible" + ], + "answer": "Very low noise,egligible", + "category": "Signal", + "sub_category": "Spectrum Quality Assessment", + "source": "https://organicchemistrydata.org/hansreich/resources/nmr/nmr_data/img/06-cmr-03-shift-effects13.gif", + "timestamp": "2025-07-22 21:29:40" + }, + { + "id": "Signal_bf6e_250722_212458", + "image_path": [ + "data/Signal/Spectrum Quality 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"", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_286052_6", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_286052_6_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Infrared Spectrum (IR)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_317269_9", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_317269_9_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Carbon Nuclear Magnetic Resonance (C-NMR)" + ], + "answer": "Proton Nuclear Magnetic Resonance (H-NMR)", + 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"timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_750969_35", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_750969_35_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Proton Nuclear Magnetic Resonance (H-NMR)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_798601_38", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_798601_38_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Proton Nuclear Magnetic Resonance (H-NMR)", + 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"What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Mass Spectrometry (MS)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_928713_43", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_928713_43_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Carbon-13 Nuclear Magnetic Resonance (C-NMR)" + ], + "answer": "Proton Nuclear Magnetic Resonance (H-NMR)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_954990_44", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_954990_44_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Proton Nuclear Magnetic Resonance (H-NMR)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250723_110552_980682_48", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250723_110552_980682_48_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Infrared Spectrum (IR)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-23 11:05:52" + }, + { + "id": "Signal_9131_250725_093922", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_093922_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Raman Spectrum", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 09:39:22" + }, + { + "id": "Signal_9131_250725_094044", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_094044_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Raman Spectrum", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 09:40:44" + }, + { + "id": "Signal_9131_250725_094107", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_094107_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Raman Spectrum", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 09:41:07" + }, + { + "id": "Signal_9131_250725_095631", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_095631_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Raman Spectrum", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 09:56:31" + }, + { + "id": "Signal_9131_250725_095720", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_095720_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Raman Spectrum", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 09:57:20" + }, + { + "id": "Signal_9131_250725_095743", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_095743_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Mass Spectrometry (MS)", + "Raman Spectrum" + ], + "answer": "Raman Spectrum", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 09:57:43" + }, + { + "id": 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"Signal_9131_250725_100425", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_100425_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Ultraviolet-Visible Spectrum (UV-Vis)", + "Raman Spectrum" + ], + "answer": "Ultraviolet-Visible Spectrum (UV-Vis)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 10:04:25" + }, + { + "id": "Signal_9131_250725_100511", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_100511_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Ultraviolet-Visible Spectrum (UV-Vis)", + "Raman Spectrum" + ], + "answer": "Ultraviolet-Visible Spectrum (UV-Vis)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + 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], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Heteronuclear Single Quantum Coherence (HSQC)", + "Raman Spectrum" + ], + "answer": "Heteronuclear Single Quantum Coherence (HSQC)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 10:14:27" + }, + { + "id": "Signal_9131_250725_101453", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_101453_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Heteronuclear Single Quantum Coherence (HSQC)", + "Raman Spectrum" + ], + "answer": "Heteronuclear Single Quantum Coherence (HSQC)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 10:14:53" + }, + { + "id": "Signal_9131_250725_101518", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_101518_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Heteronuclear Single Quantum Coherence (HSQC)", + "Raman Spectrum" + ], + "answer": "Heteronuclear Single Quantum Coherence (HSQC)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 10:15:18" + }, + { + "id": "Signal_9131_250725_101549", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_101549_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Heteronuclear Single Quantum Coherence (HSQC)", + "Raman Spectrum" + ], + "answer": "Heteronuclear Single Quantum Coherence (HSQC)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 10:15:49" + }, + { + "id": "Signal_9131_250725_101611", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_101611_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Heteronuclear Single Quantum Coherence (HSQC)", + "Raman Spectrum" + ], + "answer": "Heteronuclear Single Quantum Coherence (HSQC)", + "category": "Signal", + "sub_category": "Spectrum Type Classification", + "source": "", + "timestamp": "2025-07-25 10:16:11" + }, + { + "id": "Signal_9131_250725_101643", + "image_path": [ + "data/Signal/Spectrum Type Classification/Signal_9131_250725_101643_q.png" + ], + "question": "What type of spectrum is this?", + "choices": [ + "Infrared Spectrum (IR)", + "Proton Nuclear Magnetic Resonance (H-NMR)", + "Heteronuclear Single Quantum Coherence (HSQC)", + "Raman Spectrum" + ], + "answer": "Heteronuclear Single Quantum 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