Longitudinal Fragment Profiles Based on Multi-Collision Energy Tandem Mass Spectra Improve the Accuracy of Metabolite Identification in Untargeted Metabolomics.

ABSTRACT: Metabolite identification in untargeted metabolomics via tandem mass spectrometry (MS/MS) spectral matching is commonly performed by comparing experimental and reference MS/MS spectra acquired at one or a few collision energies, which generates a similarity score based on the relative intensities of fragment ions within each spectrum, referred to as cross-sectional profiling. Here, we introduced a novel method that significantly improved identification accuracy by comparing longitudinal fragment profiles, which consisted of the intensities of individual MS/MS fragments across multiple collision energies. This approach, termed longitudinal profiling, highlighted low-abundance fragments that were often overlooked by conventional cross-sectional methods, emphasizing predominant ions. We optim

SUBMITTER: Fu X 

PROVIDER: S-EPMC12330898 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature