ArticleNature biotechnology2022
High-confidence structural annotation of metabolites absent from spectral libraries.
Article in Nature biotechnology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 148 papers.
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148 citing papers in PubMed.
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- Metabonaut: an open educational resource for learning reproducible, script-based untargeted LC-MS/MS metabolomics.Metabolomics : Official journal of the Metabolomic Society · 2026Review
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- PyCompound: An Open-Source Python Package for Spectral-Library Matching in Mass Spectrometry-Based Metabolomics.Metabolites · 2026Article
- Characterization of Antioxidant Constituents and Geographical Differentiation ofAntioxidants (Basel, Switzerland) · 2026Article
- Protocol for untargeted LC-MS/MS metabolomics annotation and differential abundance analysis using the SIRIUS Python client.STAR protocols · 2026Article
- Divergent skeletal muscle metabolite exchange in insulin-like growth factor-1-stimulated myotubes and resistance-exercised human muscle.Experimental physiology · 2026Article
- The MassBank contributions of the mFam collaboration.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Comprehensive Liquid Chromatography-Mass Spectrometry-based Metabolite Annotation Elucidates the Chemical Diversity of an Endangered Plant Nardostachys jatamansi.Journal of separation science · 2026Article
- Discovery of pseudobaptigenin synthase in fungal-infected Trifolium pratense roots.The Plant journal : for cell and molecular biology · 2026Article
- Structure-Based Comparative Metabolomics Identifies LysoPE 15:0 as a Candidate Metabolite Marker of Influenza Virus Infection Dynamics.Molecules (Basel, Switzerland) · 2026Article
- Mass spectrometry-based metabolomics approaches to interrogate host-microbiome interactions in mammalian systems.Natural product reports · 2026Review
- High yield strategies for triterpenoid biosynthesis in cell factories.Journal of microbiology (Seoul, Korea) · 2026Review
- Curation of Mass Spectrometry Reference Data for Improved Identification and Dereplication of Cyanobacterial Specialized Metabolites.Journal of natural products · 2026Article
- Beyond formic acid: Peptides in carpenter ant venoms aid in disease protection.Science advances · 2026Article
88 more citing papers are in PubMed but not listed here.
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9 authors.
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Abstract
Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but, typically, only a small fraction of spectra can be matched. Previous in silico methods search in structure databases but cannot distinguish between correct and incorrect annotations. Here we introduce the COSMIC workflow that combines in silico structure database generation and annotation with a confidence score consisting of kernel density P value estimation and a support vector machine with enforced directionality of features. On diverse datasets, COSMIC annotates a substantial number of hits at low false discovery rates and outperforms spectral library search. To demonstrate that COSMIC can annotate structures never reported before, we annotated 12 natural bile acids. The annotation of nine structures was confirmed by manual evaluation and two structures using synthetic standards. In human samples, we annotated and manually validated 315 molecular structures currently absent from the Human Metabolome Database. Application of COSMIC to data from 17,400 metabolomics experiments led to 1,715 high-confidence structural annotations that were absent from spectral libraries.
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