A guide to reverse metabolomics-a framework for big data discovery strategy.

ABSTRACT: Untargeted metabolomics is evolving into a field of big data science. There is a growing interest within the metabolomics community in mining tandem mass spectrometry (MS/MS)-based data from public repositories. In traditional untargeted metabolomics, samples to address a predefined question are collected and liquid chromatography with MS/MS data are generated. We then identify metabolites associated with a phenotype (for example, disease versus healthy) and elucidate or validate their structural details (for example, molecular formula, structural classification, substructure or complete structural annotation or identification). In reverse metabolomics, we start with MS/MS spectra for known or unknown molecules. These spectra are used as search terms to search public data repositories to d

SUBMITTER: Charron-Lamoureux V 

PROVIDER: S-EPMC12353464 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature