Enhancing untargeted metabolomics using metadata-based source annotation.
basic_science · Level V
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- Record sourced from PubMed, PMID 35798960.
- Also identified by DOI 10.1038/s41587-022-01368-1 and PMC identifier 10277029.
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Abstract
Human untargeted metabolomics studies annotate only ~10% of molecular features. We introduce reference-data-driven analysis to match metabolomics tandem mass spectrometry (MS/MS) data against metadata-annotated source data as a pseudo-MS/MS reference library. Applying this approach to food source data, we show that it increases MS/MS spectral usage 5.1-fold over conventional structural MS/MS library matches and allows empirical assessment of dietary patterns from untargeted data.
Medical subject headings
- Tandem Mass Spectrometry
- Metadata