chen1028/Cl-Containing-Compound

Dataset Summary

Binary classification of chlorine presence using simulated MS1 isotopic patterns. Inputs are six engineered features; label has_cl indicates Cl-containing (1) vs non-Cl (0).

Data Sources and Generation

• Simulated MS1 peaks (M, M+1, M+2, M+3, M+4) for PubChem molecular formulas.
• Counts: 968,442 non-Cl; 386,420 Cl (1Cl: 185,303; 2Cl: 117,566; 3–5Cl: 83,551).
• Features: mz0, int2_o_int0, int1_o_int0, RI2_RI1, mz_2_0, mz_1_0.
• Class balancing: downsampled non-Cl to 386,420 (total 772,840).
• Splits: 80% train (618,272), 20% test (154,568).
• Files: 968442_non_cl_filter_S10.rds, 386420_cl_data.rds, 80%_618272_train_binary.rds, 20%_154568_test_binary.rds.

How train.csv and test.csv were created

• Source splits come from the RDS files above: 80%_618272_train_binary.rds (train) and 20%_154568_test_binary.rds (test).
• Conversion was done locally using Python with pyreadr and pandas (see data/converter.ipynb).
• Steps:
  1. Read each .rds table using pyreadr.read_r(...)
  2. Optionally cast numeric columns to float32/int32 for compact CSVs
  3. Save to CSV with index=False as train.csv and test.csv

Example code used:

import pyreadr, pandas as pd

train_df = next(iter(pyreadr.read_r("80%_618272_train_binary.rds").values()))
test_df  = next(iter(pyreadr.read_r("20%_154568_test_binary.rds").values()))

train_df.to_csv("train.csv", index=False)
test_df.to_csv("test.csv", index=False)

Features

• mz0: m/z of M
• int2_o_int0: intensity ratio M+2/M
• int1_o_int0: intensity ratio M+1/M
• RI2_RI1: (M+2/M) − (M+1/M)
• mz_2_0: m/z(M+2) − m/z(M)
• mz_1_0: m/z(M+1) − m/z(M)
• has_cl: target label (0/1)

Usage

from datasets import load_dataset

# Load CSVs from the Hub using the CSV builder
ds = load_dataset(
  "csv",
  data_files={
    "train": "hf://datasets/chen1028/Cl-Containing-Compound/train.csv",
    "test":  "hf://datasets/chen1028/Cl-Containing-Compound/test.csv",
  }
)

Citation

@article{doi:10.1021/acs.analchem.3c05124,
  author = {Zhao, Tingting and Wawryk, Nicholas J. P. and Xing, Shipei and Low, Brian and Li, Gigi and Yu, Huaxu and Wang, Yukai and Shen, Qiming and Li, Xing-Fang and Huan, Tao},
  title = {ChloroDBPFinder: Machine Learning-Guided Recognition of Chlorinated Disinfection Byproducts from Nontargeted LC-HRMS Analysis},
  journal = {Analytical Chemistry},
  volume = {96},
  number = {6},
  pages = {2590-2598},
  year = {2024},
  doi = {10.1021/acs.analchem.3c05124},
  note = {PMID: 38294426},
  url = {https://doi.org/10.1021/acs.analchem.3c05124},