High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra.

ABSTRACT: The high-throughput identification of unknown metabolites in biological samples remains challenging. Most current non-targeted metabolomics studies rely on mass spectrometry, followed by computational methods that rank thousands of candidate structures based on how closely their predicted mass spectra match the experimental mass spectrum of an unknown. We reasoned that the infrared (IR) spectra could be used in an analogous manner and could add orthologous structure discrimination; however, this has never been evaluated on large data sets. Here, we present results of a high-throughput computational method for predicting IR spectra of candidate compounds obtained from the PubChem database. Predicted spectra were ranked based on their similarity to gas-phase experimental IR spectra of test c

SUBMITTER: Karunaratne E 

PROVIDER: S-EPMC8404482 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature