ArticleAnalytical chemistry2015
Metabolomics beyond spectroscopic databases: a combined MS/NMR strategy for the rapid identification of new metabolites in complex mixtures.
Article in Analytical chemistry, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 58 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.
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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
58 citing papers in PubMed.
- Metabolomic profiles impacted by brief mindfulness intervention with contributions to improved health.Scientific reports · 2025Trial
- Metabolomics and Human Health: Progress, Insights, Challenges and the Concept of a Healthy Metabolome.Biomolecules · 2026Review
- Acute Metabolic Effects in Brazilian A-29 Fighter Pilots by NMR-Based Metabolomics.Journal of proteome research · 2025Article
- Integrating NMR and MS for Improved Metabolomic Analysis: From Methodologies to Applications.Molecules (Basel, Switzerland) · 2025Review
- Metabolomic signature of pediatric diabetic ketoacidosis: key metabolites, pathways, and panels linked to clinical variables.Molecular medicine (Cambridge, Mass.) · 2024Article
- Can NMR-HetCA be a Reliable Prediction Tool for the Direct Identification of Bioactive Substances in Complex Mixtures?Analytical chemistry · 2024Article
- Plant Metabolomics: The Future of Anticancer Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2024Review
- COLMARppm: A Web Server Tool for the Accurate and Rapid Prediction ofAnalytical chemistry · 2024Article
- Multiplatform untargeted metabolomics.Magnetic resonance in chemistry : MRC · 2023Review
- Using metabolomics to understand stress responses in Lactic Acid Bacteria and their applications in the food industry.Metabolomics : Official journal of the Metabolomic Society · 2023Review
- Opening the Random Forest Black Box ofMetabolites · 2023Article
- Identification of metabolites from complex mixtures by 3D correlation ofScientific reports · 2023Article
- Quality Consistency of Herbal Products: Chemical Evaluation.Progress in the chemistry of organic natural products · 2023Article
- Metabolomics in Cell Biology.Handbook of experimental pharmacology · 2023Article
- An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.Journal of cheminformatics · 2022Article
- Metabolomics with multi-block modelling of mass spectrometry and nuclear magnetic resonance in order to discriminate Haplosclerida marine sponges.Analytical and bioanalytical chemistry · 2022Article
- Multi-Omics Strategies for Investigating the Microbiome in Toxicology Research.Toxicological sciences : an official journal of the Society of Toxicology · 2022Review
- Effects of exogenous selenium application on nutritional quality and metabolomic characteristics of mung bean (Frontiers in plant science · 2022Article
- Ultra-high-performance liquid chromatography high-resolution mass spectrometry variants for metabolomics research.Nature methods · 2021Review
- Quantum Chemistry Calculations for Metabolomics.Chemical reviews · 2021Review
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
A novel strategy is introduced that combines high-resolution mass spectrometry (MS) with NMR for the identification of unknown components in complex metabolite mixtures encountered in metabolomics. The approach first identifies the chemical formulas of the mixture components from accurate masses by MS and then generates all feasible structures (structural manifold) that are consistent with these chemical formulas. Next, NMR spectra of each member of the structural manifold are predicted and compared with the experimental NMR spectra in order to identify the molecular structures that match the information obtained from both the MS and NMR techniques. This combined MS/NMR approach was applied to Escherichia coli extract, where the approach correctly identified a wide range of different types of metabolites, including amino acids, nucleic acids, polyamines, nucleosides, and carbohydrate conjugates. This makes this approach, which is termed SUMMIT MS/NMR, well suited for high-throughput applications for the discovery of new metabolites in biological and biomedical mixtures, overcoming the need of experimental MS and NMR metabolite databases.
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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.