Modifying Chromatography Conditions for Improved Unknown Feature Identification in Untargeted Metabolomics.

ABSTRACT: Untargeted metabolomics is an essential component of systems biology research, but it is plagued by a high proportion of detectable features not identified with a chemical structure. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) experiments produce spectra that can be searched against databases to help identify or classify these unknowns, but many features do not generate spectra of sufficient quality to enable successful annotation. Here, we explore alterations to gradient length, mass loading, and rolling precursor ion exclusion parameters for reversed phase liquid chromatography (RPLC) and hydrophilic interaction liquid chromatography (HILIC) that improve compound identification performance for human plasma samples. A manual review of spectral matches from the HILIC data set

SUBMITTER: Anderson BG 

PROVIDER: S-EPMC10634695 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature