ArticleNature methods2021
Metabolite discovery through global annotation of untargeted metabolomics data.
Article in Nature methods, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 137 papers, 1 of them a synthesis that pooled it.
What it found
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The trial behind it
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Who cites it
137 citing papers in PubMed, 1 synthesis or guideline pooled it, 233 citations in OpenAlex.
- Metabolomics profile in diabetes and blood glucose regulation: a systematic review.Frontiers in nutrition · 2026Pooled it
- Metabolomic signatures of hepatic steatosis reveal heterogeneity in cardiometabolic risk and responses to lifestyle interventions in type 2 diabetes: a post hoc analysis.Cardiovascular diabetology · 2026Trial
- Anti-osteoporotic drugs affect the pathogenesis of gut microbiota and its metabolites: a clinical study.Frontiers in cellular and infection microbiology · 2023Trial
- Integrated molecular networking-guided discovery of antimicrobial secondary metabolites fromRSC advances · 2026Article
- Biosynthesis-Informed Putative Annotation Reveals Alkaloid Profiles Across Tissues ofMetabolites · 2026Article
- miR-146a mimic therapy protects against platelet-mediated thrombosis.Molecular therapy : the journal of the American Society of Gene Therapy · 2026Article
- Allelopathic Effect ofLife (Basel, Switzerland) · 2026Article
- Integrated Venomics Profiling of Apis dorsata and Vespa sp. Venoms Reveal Putative Bioactive Candidates.Chemistry & biodiversity · 2026Article
- The root-knot nematode effector Mi1D08B targets a NINJA-family co-repressor to suppress jasmonate production and promote infection in soybean.The Plant journal : for cell and molecular biology · 2026Article
- Tracing NADCell reports · 2026Article
- Multi-Omics Reveals Carvacrol Inhibits Gas Production inMicroorganisms · 2026Article
- In vitro inhibitory effects of Hypoxis hemerocallidea and Pentanisia prunelloides on α-amylase, α-glucosidase and pancreatic lipase activities associated with obesity-related metabolic disorders.BMC complementary medicine and therapies · 2026Article
- Leveraging 13C-Labeling to Assign Molecular Formulas to Unknown Yeast Metabolites.Journal of the American Society for Mass Spectrometry · 2026Article
- Cultivar to chemotype: characterizing complex botanicals with mass spectrometry metabolomics.Natural product reports · 2026Review
- Scaling covalent ligand discovery through dynamic combinatorial library-versus-proteome screening.Nature communications · 2026Article
- Lipid Class Prediction from MS1 Data using Gaussian Graphical Models.Analytical chemistry · 2026Article
- The Language of Elution: Autoregressive Prediction of the Next Feature in Untargeted LC-HRMS Lipidomics.ArXiv · 2026Article
- Assessing the metabolomics "dark matter" by a detectable khipu model.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Alkamines reveal a hidden layer of steroid and drug metabolism.bioRxiv : the preprint server for biology · 2026Article
- Fluoroquinolone-Induced Metabolic Dysregulation and Oxidative Stress Orchestrate Bacterial Demise.Microorganisms · 2026Article
77 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
16 authors at 2 institutions in 2 countries.
Funding
Abstract
Liquid chromatography-high-resolution mass spectrometry (LC-MS)-based metabolomics aims to identify and quantify all metabolites, but most LC-MS peaks remain unidentified. Here we present a global network optimization approach, NetID, to annotate untargeted LC-MS metabolomics data. The approach aims to generate, for all experimentally observed ion peaks, annotations that match the measured masses, retention times and (when available) tandem mass spectrometry fragmentation patterns. Peaks are connected based on mass differences reflecting adduction, fragmentation, isotopes, or feasible biochemical transformations. Global optimization generates a single network linking most observed ion peaks, enhances peak assignment accuracy, and produces chemically informative peak-peak relationships, including for peaks lacking tandem mass spectrometry spectra. Applying this approach to yeast and mouse data, we identified five previously unrecognized metabolites (thiamine derivatives and N-glucosyl-taurine). Isotope tracer studies indicate active flux through these metabolites. Thus, NetID applies existing metabolomic knowledge and global optimization to substantially improve annotation coverage and accuracy in untargeted metabolomics datasets, facilitating metabolite discovery.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.