ArticleAnalytical chemistry2019
Hybrid Search: A Method for Identifying Metabolites Absent from Tandem Mass Spectrometry Libraries.
Article in Analytical chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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Who cites it
40 citing papers in PubMed.
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- Mass Spectrometry-Based Chromatographic and Computational Workflows for Biomarker and Therapeutic Target Discovery: A Comprehensive Review.Biomedical chromatography : BMC · 2026Review
- A Time-Gated Raman Spectroscopy and Mass Spectrometry Comparative Chemical Analysis of Plasticizers.ACS polymers Au · 2026Article
- SpecTUS: Spectral Translator for Unknown Structures Annotation from EI-MS Spectra.Analytical chemistry · 2026Article
- Identification of novel sugar-small-molecule conjugates in human urine based on multi-energy LC-MS/MS analysis.Analytical and bioanalytical chemistry · 2026Article
- Multiple Spectrum Alignment for Molecular Networking Exploration and Discovery.Journal of the American Society for Mass Spectrometry · 2026Article
- Refining EI-MS library search results through atomic-level insights.Communications chemistry · 2025Article
- A large language model for deriving spectral embeddings for accurate compound identification in mass spectrometry.Communications chemistry · 2025Article
- MassCube improves accuracy for metabolomics data processing from raw files to phenotype classifiers.Nature communications · 2025Article
- Effective data visualization strategies in untargeted metabolomics.Natural product reports · 2025Review
- Recent progress in the application of chromatography-coupled mass-spectrometry in the analysis of contaminants in food products.Food chemistry: X · 2025Article
- ModiFinder: Tandem Mass Spectral Alignment Enables Structural Modification Site Localization.Journal of the American Society for Mass Spectrometry · 2024Article
- In-Depth Chemical Analysis of the Brain Extracellular Space UsingAnalytical chemistry · 2024Article
- Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals.Analytical chemistry · 2024Article
- The changing metabolic landscape of bile acids - keys to metabolism and immune regulation.Nature reviews. Gastroenterology & hepatology · 2024Review
- Connecting metabolome and phenotype: recent advances in functional metabolomics tools for the identification of bioactive natural products.Natural product reports · 2024Review
- Offline Two-Dimensional Liquid Chromatography-Mass Spectrometry for Deep Annotation of the Fecal Metabolome Following Fecal Microbiota Transplantation.Journal of proteome research · 2024Article
- Genetic Upregulation of Activated Protein C Mitigates Delayed Effects of Acute Radiation Exposure in the Mouse Plasma.Metabolites · 2024Article
- Data-Driven Compound Identification in Atmospheric Mass Spectrometry.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Identification of Xenobiotic Biotransformation Products Using Mass Spectrometry-Based Metabolomics Integrated with a Structural Elucidation Strategy by Assembling Fragment Signatures.Analytical chemistry · 2023Article
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Authors and funding
6 authors.
Funding
Abstract
Metabolomics has a critical need for better tools for mass spectral identification. Common metabolites may be identified by searching libraries of tandem mass spectra, which offers important advantages over other approaches to identification. But tandem libraries are not nearly complete enough to represent the full molecular diversity present in complex biological samples. We present a novel hybrid search method that can help identify metabolites not in the library by similarity to compounds that are. We call it "hybrid" searching because it combines conventional, direct peak matching with the logical equivalent of neutral-loss matching. A successful hybrid search requires the library to contain "cognates" of the unknown: similar compounds with a structural difference confined to a single region of the molecule, that does not substantially alter its fragmentation behavior. We demonstrate that the hybrid search is highly likely to find similar compounds under such circumstances.
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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.