ArticleBioinformatics (Oxford, England)2011
Identification and quantification of metabolites in (1)H NMR spectra by Bayesian model selection.
Article in Bioinformatics (Oxford, England), 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 39 papers.
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Who cites it
39 citing papers in PubMed.
- UntargetedTranslational psychiatry · 2026Article
- Advancements and Challenges in Salivary Metabolomics for Early Detection and Monitoring of Systemic Diseases.MedComm · 2025Review
- Independent serum metabolomics approaches identify disrupted glutamic acid and serine metabolism in Parkinson's disease patients.NPJ Parkinson's disease · 2025Article
- Applications of chromatographic methods in metabolomics: A review.Journal of chromatography. B, Analytical technologies in the biomedical and life sciences · 2024Review
- SAND: Automated Time-Domain Modeling of NMR Spectra Applied to Metabolite Quantification.Analytical chemistry · 2024Article
- Extended automated quantification algorithm (AQuA) for targetedMetabolomics : Official journal of the Metabolomic Society · 2023Article
- SPA-STOCSY: an automated tool for identifying annotated and non-annotated metabolites in high-throughput NMR spectra.Bioinformatics (Oxford, England) · 2023Article
- NMR metabolite quantification of a synthetic urine sample: an inter-laboratory comparison of processing workflows.Metabolomics : Official journal of the Metabolomic Society · 2023Article
- Benchtop NMR-Based Metabolomics: First Steps for Biomedical Application.Metabolites · 2023Review
- Predicting metabolomic profiles from microbial composition through neural ordinary differential equations.Nature machine intelligence · 2023Article
- SPA-STOCSY: An Automated Tool for Identification of Annotated and Non-Annotated Metabolites in High-Throughput NMR Spectra.bioRxiv : the preprint server for biology · 2023Article
- Practical Aspects of NMR-Based Metabolomics.Handbook of experimental pharmacology · 2023Article
- Comparison of Two Automated Targeted Metabolomics Programs to Manual Profiling by an Experienced Spectroscopist forMetabolites · 2022Article
- Urine metabolite profiling of Indian Antarctic Expedition members: NMR spectroscopy-based metabolomic investigation.Heliyon · 2021Article
- Automated metabolic assignment: Semi-supervised learning in metabolic analysis employing two dimensional Nuclear Magnetic Resonance (NMR).Computational and structural biotechnology journal · 2021Article
- Understanding the Holobiont: Crosstalk Between Gut Microbiota and Mitochondria During Long Exercise in Horse.Frontiers in molecular biosciences · 2021Article
- Article
- Genetic variance of metabolomic features and their relationship with body weight and body weight gain in Holstein cattle1.Journal of animal science · 2019Article
- Unraveling the effects of the gut microbiota composition and function on horse endurance physiology.Scientific reports · 2019Article
- Proof of concept for quantitative urine NMR metabolomics pipeline for large-scale epidemiology and genetics.International journal of epidemiology · 2019Article
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Authors and funding
5 authors.
Funding
Abstract
motivationNuclear magnetic resonance (NMR) spectroscopy is widely used for high-throughput characterization of metabolites in complex biological mixtures. However, accurate interpretation of the spectra in terms of identities and abundances of metabolites can be challenging, in particular in crowded regions with heavy peak overlap. Although a number of computational approaches for this task have recently been proposed, they are not entirely satisfactory in either accuracy or extent of automation.
resultsWe introduce a probabilistic approach Bayesian Quantification (BQuant), for fully automated database-based identification and quantification of metabolites in local regions of (1)H NMR spectra. The approach represents the spectra as mixtures of reference profiles from a database, and infers the identities and the abundances of metabolites by Bayesian model selection. We show using a simulated dataset, a spike-in experiment and a metabolomic investigation of plasma samples that BQuant outperforms the available automated alternatives in accuracy for both identification and quantification. AVAILABILITY: The R package BQuant is available at: http://www.stat.purdue.edu/~ovitek/BQuant-Web/.
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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.