Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling

Year: 2025

Type: article

Abstract: Metabolite identification in non-targeted mass spectrometry-based metabolomics remains a major challenge due to limited spectral library coverage and difficulties in predicting metabolite fragmentation patterns. Here, we introduce Multiplexed Chemical Metabolomics (MCheM), which employs orthogonal post-column derivatization reactions integrated into a unified mass spectrometry data framework. MCheM generates orthogonal structural information that substantially improves metabolite annotation through in silico spectrum matching and open-modification searches, offering a powerful new toolbox for the structure elucidation of unknown metabolites at scale.

Source: Nature Communications

DOI: 10.1038/s41467-025-61240-z

Authors: Giovanni Andrea Vitale, Shu-Ning Xia, Kai Dührkop, Mohammad Reza Zare Shahneh, Heike Brötz-Oesterhelt, Yvonne Mast, Corinna Brungs, Sebastian Böcker, Robin Schmid, Mingxun Wang, Chambers C. Hughes, Daniel Petras

Institutions: University of Tübingen, Friedrich Schiller University Jena, University of California, Riverside, German Center for Infection Research, Leibniz Institute DSMZ – German Collection of Microorganisms and Cell Cultures, University of Vienna, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

Language: English

Topic: Metabolomics and Mass Spectrometry Studies

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: gold

Estimated APC paid: $6,990

Funders: U.S. Department of Energy, Deutsches Zentrum für Infektionsforschung, Joint Genome Institute, European Commission, Science Foundation Ireland, Deutsche Forschungsgemeinschaft, Akademie Věd České Republiky, National Institutes of Health, Office of Science, National Institute of Diabetes and Digestive and Kidney Diseases

OpenAlex ID: W4412659103