Isotope tracing-based metabolite identification for mass spectrometry metabolomics.

ABSTRACT: Modern mass spectrometry-based metabolomics is a key technology for biomedicine, enabling discovery and quantification of a wide array of biomolecules critical for human physiology. Yet, only a fraction of human metabolites have been structurally determined, and the majority of features in typical metabolomics data remain unknown. To date, metabolite identification relies largely on comparing MS² fragmentation patterns against known standards, related compounds or predicted spectra. Here, we propose an orthogonal approach to identification of endogenous metabolites, based on mass isotopomer distributions (MIDs) measured in an isotope-labeled reference material. We introduce a computational measure of pairwise distance between metabolite MIDs that allows identifying novel metabol

SUBMITTER: Secilmis D 

PROVIDER: S-EPMC12027066 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature