An In Silico Infrared Spectral Library of Molecular Ions for Metabolite Identification.

ABSTRACT: Infrared ion spectroscopy (IRIS) continues to see increasing use as an analytical tool for small-molecule identification in conjunction with mass spectrometry (MS). The IR spectrum of an m/z selected population of ions constitutes a unique fingerprint that is specific to the molecular structure. However, direct translation of an IR spectrum to a molecular structure remains challenging, as reference libraries of IR spectra of molecular ions largely do not exist. Quantum-chemically computed spectra can reliably be used as reference, but the challenge of selecting the candidate structures remains. Here, we introduce an in silico library of vibrational spectra of common MS adducts of over 4500 compounds found in the human metabolome database. In total, the library currentl

SUBMITTER: Houthuijs KJ 

PROVIDER: S-EPMC10267894 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature