ArticleBMC bioinformatics2014
Identification of metabolites from 2D (1)H-(13)C HSQC NMR using peak correlation plots.
Article in BMC bioinformatics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Structure characterization with NMR molecular networking.Communications chemistry · 2025Article
- Probing Intracellular Yeast Metabolism With Deuterium Magnetic Resonance Spectroscopy.NMR in biomedicine · 2025Article
- Urine NMR Metabolomics for Precision Oncology in Colorectal Cancer.International journal of molecular sciences · 2022Review
- NMR-based metabolomics with enhanced sensitivity.RSC advances · 2021Article
- Novel Metabolic Signatures of Prostate Cancer Revealed byDiagnostics (Basel, Switzerland) · 2021Article
- Identification of antiplasmodial triterpenes from Keetia species using NMR-based metabolic profiling.Metabolomics : Official journal of the Metabolomic Society · 2019Article
- NMR-based metabolomic analysis of wild, greenhouse, and in vitro regenerated shoots ofPhysiology and molecular biology of plants : an international journal of functional plant biology · 2017Article
- Recent Advances in NMR-Based Metabolomics.Analytical chemistry · 2017Review
- Diagnostic Applications of Nuclear Magnetic Resonance-Based Urinary Metabolomics.Magnetic resonance insights · 2017Review
- 13C Tracking after 13CO2 Supply Revealed Diurnal Patterns of Wood Formation in Aspen.Plant physiology · 2015Article
- Nuclear magnetic resonance spectroscopy as a new approach for improvement of early diagnosis and risk stratification of prostate cancer.Journal of Zhejiang University. Science. BReview
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Authors and funding
7 authors.
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Abstract
backgroundIdentification of individual components in complex mixtures is an important and sometimes daunting task in several research areas like metabolomics and natural product studies. NMR spectroscopy is an excellent technique for analysis of mixtures of organic compounds and gives a detailed chemical fingerprint of most individual components above the detection limit. For the identification of individual metabolites in metabolomics, correlation or covariance between peaks in (1)H NMR spectra has previously been successfully employed. Similar correlation of 2D (1)H-(13)C Heteronuclear Single Quantum Correlation spectra was recently applied to investigate the structure of heparine. In this paper, we demonstrate how a similar approach can be used to identify metabolites in human biofluids (post-prostatic palpation urine).
resultsFrom 50 (1)H-(13)C Heteronuclear Single Quantum Correlation spectra, 23 correlation plots resembling pure metabolites were constructed. The identities of these metabolites were confirmed by comparing the correlation plots with reported NMR data, mostly from the Human Metabolome Database.
conclusionsCorrelation plots prepared by statistically correlating (1)H-(13)C Heteronuclear Single Quantum Correlation spectra from human biofluids provide unambiguous identification of metabolites. The correlation plots highlight cross-peaks belonging to each individual compound, not limited by long-range magnetization transfer as conventional NMR experiments.
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