Modifying Chromatography Conditions for Improved Unknown Feature Identification in Untargeted Metabolomics

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....