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In situ Differentiation of Multiplex Noncovalent Interactions Using SERS and Chemometrics.

Probing changes in noncovalent interactions is crucial to study binding efficiencies and strengths of (bio)molecular complexes. While SERS offers unique molecular fingerprints to examine such interactions in situ, current platforms are only able to recognize hydrogen bonds due to their reliance on manual spectral identification. Here, we differentiate multiple intermolecular interactions between two interacting species by synergizing plasmonic liquid marble-based SERS platform, chemometrics and density functional theory. We demonstrate that characteristic 3-mercaptobenzoic acid (MBA, probe) Raman signals have distinct peak shifts upon hydrogen bonding and ionic interac-tions with tert-butylamine, a model interacting species. Notably, we further quantify the contributions from each noncovalent interaction co-existing in different proportions. As a proof-of-concept, we detect and categorize biologically important nucleotide bases based on mole-cule-specific interactions. This will potentially be useful to study how subtle changes in biomolecular interactions affect its structural and binding properties.