Towards automatically verifying chemical structures: the powerful combination of ¹H NMR and IR spectroscopy.

ABSTRACT: Human interpretation of spectroscopic data remains key to confirming newly synthesised chemical structures. Whilst there have been advances in automated spectral interpretation, the false positive and false negative rates remain too high to replace human interpretation. One approach, Automated Structure Verification (ASV), scores observed nuclear magnetic resonance (NMR) spectra against predicted NMR spectra. We describe a method to extend this approach to infrared (IR) spectra and apply it alongside proton NMR spectra to distinguish between a challenging set of 99 similar isomer pairs. Based on relative scores, we classify each as correct, incorrect or unsolved. Our results show that IR can be used as an efficient automated method to distinguish similar isomers with an accuracy close to t

SUBMITTER: Rowlands JB 

PROVIDER: S-EPMC12530135 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature