ArticleNature communications2017
Significance estimation for large scale metabolomics annotations by spectral matching.
Article in Nature communications, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 92 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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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
92 citing papers in PubMed, 1 synthesis or guideline pooled it, 184 citations in OpenAlex.
- A systematic review on metabolomics-based diagnostic biomarker discovery and validation in pancreatic cancer.Metabolomics : Official journal of the Metabolomic Society · 2018Pooled it
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- ExpoLib: a framework for an MS/MS exposome library of anthropogenic and natural toxicants and their biotransformation products.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Exploring Acylcarnitine Metabolism Using Reverse Metabolomics.Analytical chemistry · 2026Article
- The undiscovered natural product potential of Actinomycetes.The Journal of antibiotics · 2026Article
- Analyzing Plant Low-Molecular-Weight Polar Metabolites: A GC-MS Approach.Plants (Basel, Switzerland) · 2026Review
- Non-Targeted Analysis Workflow of Endocrine-Disrupting Chemicals in Ovarian Follicular Fluid: Identification of Parabens by Diagnostic Fragmentation Evidence and Additional Contaminants via Mass Spectral Library Matching.ACS measurement science au · 2025Article
- Recent Advances in Implementation of Machine Learning for Environmental Nontarget Identification.Environment & health (Washington, D.C.) · 2025Review
- Sex Modifies Metabolic Pathways Associated with Lipids in Untargeted Metabolomics: The Coronary Artery Risk Development in Young Adults (CARDIA) Study, 2005-2006.Metabolites · 2025Article
- Toward a Species Search Engine: KISSE Offers a Rigorous Statistical Framework for Bone Collagen Tandem Mass Spectrometry Data.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- A guide to reverse metabolomics-a framework for big data discovery strategy.Nature protocols · 2025Review
- Knowledge and data-driven two-layer networking for accurate metabolite annotation in untargeted metabolomics.Nature communications · 2025Article
- Machine Learning for Enhanced Identification Probability in RPLC/HRMS Nontargeted Workflows.Analytical chemistry · 2025Article
- A substrate-multiplexed platform for profiling enzymatic potential of plant family 1 glycosyltransferases.Nature communications · 2025Article
- Dereplication of secondary metabolites from Sophora flavescens using an LC-MS/MS-based molecular networking strategy.Scientific reports · 2025Article
- Article
- Introducing "Identification Probability" for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies.Analytical chemistry · 2025Review
- Perspectives in computational mass spectrometry: recent developments and key challenges.Bioinformatics advances · 2025Article
- In-Depth Chemical Analysis of the Brain Extracellular Space UsingAnalytical chemistry · 2024Article
- Article
32 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
9 authors at 2 institutions in 2 countries.
Funding
Abstract
The annotation of small molecules in untargeted mass spectrometry relies on the matching of fragment spectra to reference library spectra. While various spectrum-spectrum match scores exist, the field lacks statistical methods for estimating the false discovery rates (FDR) of these annotations. We present empirical Bayes and target-decoy based methods to estimate the false discovery rate (FDR) for 70 public metabolomics data sets. We show that the spectral matching settings need to be adjusted for each project. By adjusting the scoring parameters and thresholds, the number of annotations rose, on average, by +139% (ranging from -92 up to +5705%) when compared with a default parameter set available at GNPS. The FDR estimation methods presented will enable a user to assess the scoring criteria for large scale analysis of mass spectrometry based metabolomics data that has been essential in the advancement of proteomics, transcriptomics, and genomics science.
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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.