Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling
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.
Authors
- Daniel Petras (ORCID: https://orcid.org/0000-0002-6561-3022)
- Mohammad Reza Zare Shahneh (ORCID: https://orcid.org/0000-0002-5760-3190)
- Shu-Ning Xia
- Yvonne Mast (ORCID: https://orcid.org/0000-0003-3099-5777)
- Chambers C. Hughes (ORCID: https://orcid.org/0000-0002-7000-6438)
- Sebastian Böcker (ORCID: https://orcid.org/0000-0002-9304-8091)
- Heike Brötz‐Oesterhelt (ORCID: https://orcid.org/0000-0001-9364-1832)
- Mingxun Wang (ORCID: https://orcid.org/0000-0001-7647-6097)
- Robin Schmid (ORCID: https://orcid.org/0000-0003-0922-3887)
- Kai Dührkop (ORCID: https://orcid.org/0000-0002-9056-0540)
- Corinna Brungs (ORCID: https://orcid.org/0000-0002-2571-5235)
- Giovanni Andrea Vitale
Institutions
- University of California, Riverside (US)
- University of Vienna (AT)
- Institute for Applied Systems Technology Bremen (DE)
- German Center for Infection Research (DE)
- Jena Bioscience (Germany) (DE)
- Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry (CZ)
- Friedrich Schiller University Jena (DE)
- Leibniz Institute DSMZ – German Collection of Microorganisms and Cell Cultures (DE)
- University of Tübingen (DE)
Publication Details
- Journal
- Nature Communications
- Published
- 2025-07-26
- DOI
- https://doi.org/10.1038/s41467-025-61240-z
- Citations
- 3
- Primary Topic
- Metabolomics and Mass Spectrometry Studies
- Type
- article
- Field-Weighted Citation Impact
- 2.42
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