ArticleMetabolites2018
Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction.
Article in Metabolites, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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.
The trial behind it
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
28 citing papers in PubMed, 71 citations in OpenAlex.
- A comprehensive review on bacterial endophytic secondary metabolites: a road map from crude extract to lead molecule production.Frontiers in pharmacology · 2026Review
- Multiclass Assays for Measuring Environmental Chemical Mixture Exposure: Analytical Methodologies and Applications in Exposomics Research.Metabolites · 2025Review
- Article
- Multiplatform untargeted metabolomics.Magnetic resonance in chemistry : MRC · 2023Review
- Article
- Neuroprotective activity of novel phenanthrene derivative from Grewia tiliaefolia by in vitro and in silico studies.Scientific reports · 2023Article
- Practical Aspects of NMR-Based Metabolomics.Handbook of experimental pharmacology · 2023Article
- Recent Advances in Mass Spectrometry-Based Structural Elucidation Techniques.Molecules (Basel, Switzerland) · 2022Review
- Review
- Multi-Omics Strategies for Investigating the Microbiome in Toxicology Research.Toxicological sciences : an official journal of the Society of Toxicology · 2022Review
- A Review on Differential Abundance Analysis Methods for Mass Spectrometry-Based Metabolomic Data.Metabolites · 2022Review
- Effects of exogenous selenium application on nutritional quality and metabolomic characteristics of mung bean (Frontiers in plant science · 2022Article
- Metabolomics Study of Different Germplasm Resources for ThreeFrontiers in plant science · 2022Article
- Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches.Natural product reports · 2021Review
- Soft Tissue Sarcoma: An Insight on Biomarkers at Molecular, Metabolic and Cellular Level.Cancers · 2021Review
- Synergizing the potential of bacterial genomics and metabolomics to find novel antibiotics.Chemical science · 2021Review
- Seeing the forest for the trees: Retrieving plant secondary biochemical pathways from metabolome networks.Computational and structural biotechnology journal · 2021Review
- Quantitative NMR-Based Biomedical Metabolomics: Current Status and Applications.Molecules (Basel, Switzerland) · 2020Review
- Repurposing Modular Polyketide Synthases and Non-ribosomal Peptide Synthetases for Novel Chemical Biosynthesis.Frontiers in molecular biosciences · 2020Review
- Accurate and Efficient Determination of Unknown Metabolites in Metabolomics by NMR-Based Molecular Motif Identification.Analytical chemistry · 2019Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters; accurate mass, MS/MS (MS²), and NMR into a single analysis platform to accurately identify unknown metabolites in untargeted studies. The approach starts with an unknown LC-MS feature, and then combines the experimental MS/MS and NMR information of the unknown to effectively filter out the false positive candidate structures based on their predicted MS/MS and NMR spectra. We demonstrate the approach on a model mixture, and then we identify an uncatalogued secondary metabolite in
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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.