Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling
Language English Country England, Great Britain Media electronic
Document type Journal Article
Grant support
TRR 261
Deutsche Forschungsgemeinschaft (German Research Foundation)
PubMed
40715063
PubMed Central
PMC12297239
DOI
10.1038/s41467-025-61240-z
PII: 10.1038/s41467-025-61240-z
Knihovny.cz E-resources
- MeSH
- Metabolome * MeSH
- Metabolomics * methods MeSH
- Tandem Mass Spectrometry * methods MeSH
- Publication type
- Journal Article MeSH
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.
Bright Giant GmbH Jena Germany
Department of Biochemistry University of California Riverside Riverside CA USA
Department of Computer Science University of California Riverside Riverside CA USA
German Center for Infection Research Partner Site Tübingen Tübingen Germany
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