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.
Original language | English (US) |
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Pages (from-to) | 1774-1779 |
Number of pages | 6 |
Journal | Nature biotechnology |
Volume | 40 |
Issue number | 12 |
DOIs | |
State | Published - Dec 2022 |
Externally published | Yes |
ASJC Scopus subject areas
- Applied Microbiology and Biotechnology
- Bioengineering
- Molecular Medicine
- Biotechnology
- Biomedical Engineering