ArticleNature biotechnology2021
Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra.
Article in Nature biotechnology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 392 papers, 1 of them a synthesis that pooled it.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
392 citing papers in PubMed, 1 synthesis or guideline pooled it, 775 citations in OpenAlex.
- A priori sample size determination and power analysis in metabolic phenotyping and integrative metabolomics: an application framework based on a systematic review of literature.Metabolomics : Official journal of the Metabolomic Society · 2026Pooled it
- Artificial Intelligence and Machine Learning in Mass Spectrometry-Based Proteomics and Metabolomics.Methods in molecular biology (Clifton, N.J.) · 2027Article
- Perinatal ampicillin exposure alters murine maternal fecal bile acid and acylcarnitine profiles.Gut microbes · 2026Article
- eCOMET: an R package for evaluating metabolic diversity and enrichment from LC-MS/MS data to test ecological hypotheses from individuals to ecosystems.The New phytologist · 2026Article
- Climate Shapes Elevational Gradients in Concentration, Composition, and Functional Diversity of Willow Metabolomes.Plant, cell & environment · 2026Article
- Environmental drivers of metabolomic profiles within and between cryptic lineages of Montastraea cavernosa, the great star coral.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Reduced organic nitrogen compounds dominate the toxicity of PMScience advances · 2026Article
- Chilling Injury to Algal Symbionts Induces Host Starvation and Metabolic Reorganization in a Temperate Cnidarian.Molecular ecology · 2026Article
- Dynamic Rhizodeposition in the Woody Perennial Populus trichocarpa.Plant, cell & environment · 2026Article
- Systematic mass-spectrometry-guided metabolic fingerprinting elucidates diversity of specialized metabolites across the Brassicaceae.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- X-Align: annotation-independent cross-platform alignment of untargeted metabolomics features.Chemical science · 2026Article
- Environmental Contaminants in Surface Snow Samples Made from Reclaimed Water at a Ski Resort: A Mass Spectrometry Analysis.ACS environmental Au · 2026Article
- Automatic recognition of Pd ions in high-resolution mass spectra of multicomponent samples without visible fine isotope structures.Nature communications · 2026Article
- Molecular-networking-based characterization of cytotoxic metabolites produced by the cyanobacterium Nostoc edaphicum CCNP1411.Molecular diversity · 2026Article
- South Brazilian Amber Propolis: Chemical Profile, and Antioxidant, Antimicrobial and Antileukemic Activities.Molecules (Basel, Switzerland) · 2026Article
- Influence of Cellulose Particles on Streptomyces spp. Growth, Morphology, and Metabolite Spectrum.Microbial biotechnology · 2026Article
- Metabolomic and biochemometric profiling of Tecoma stans with mechanistic insights of its in vitro cytotoxic activity.Scientific reports · 2026Article
- Multimodal Characterization of Acerola-Derived Gold Nanoparticles through Integrated Advanced Distributional Analysis.ACS omega · 2026Article
- Biosynthetic diversity and antifungal potential of soil-derivedApplied and environmental microbiology · 2026Article
- Enhancing Molecular Change: Iron-Mediated Photochemistry Increases DOM Transformation in Tropical Peatland Canals.Environmental science & technology · 2026Article
332 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
11 authors at 5 institutions in 3 countries.
Funding
Abstract
Metabolomics using nontargeted tandem mass spectrometry can detect thousands of molecules in a biological sample. However, structural molecule annotation is limited to structures present in libraries or databases, restricting analysis and interpretation of experimental data. Here we describe CANOPUS (class assignment and ontology prediction using mass spectrometry), a computational tool for systematic compound class annotation. CANOPUS uses a deep neural network to predict 2,497 compound classes from fragmentation spectra, including all biologically relevant classes. CANOPUS explicitly targets compounds for which neither spectral nor structural reference data are available and predicts classes lacking tandem mass spectrometry training data. In evaluation using reference data, CANOPUS reached very high prediction performance (average accuracy of 99.7% in cross-validation) and outperformed four baseline methods. We demonstrate the broad utility of CANOPUS by investigating the effect of microbial colonization in the mouse digestive system, through analysis of the chemodiversity of different Euphorbia plants and regarding the discovery of a marine natural product, revealing biological insights at the compound class level.
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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.