ArticleAnalytical chemistry2011
Deconvolution of chemical mixtures with high complexity by NMR consensus trace clustering.
Article in Analytical chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures.Molecules (Basel, Switzerland) · 2022Article
- Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches.Natural product reports · 2021Review
- Automated metabolic assignment: Semi-supervised learning in metabolic analysis employing two dimensional Nuclear Magnetic Resonance (NMR).Computational and structural biotechnology journal · 2021Article
- Band-selective NMR experiments for suppression of unwanted signals in complex mixtures.RSC advances · 2020Article
- Recent advances and perspectives of metabolomics-based investigations in Parkinson's disease.Molecular neurodegeneration · 2019Review
- The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.Natural product reports · 2019Review
- Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods.High-throughput · 2018Review
- Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixtures.Journal of biomolecular NMR · 2017Article
- Knowns and unknowns in metabolomics identified by multidimensional NMR and hybrid MS/NMR methods.Current opinion in biotechnology · 2017Review
- Comprehensive Metabolite Identification Strategy Using Multiple Two-Dimensional NMR Spectra of a Complex Mixture Implemented in the COLMARm Web Server.Analytical chemistry · 2016Article
- Review
- Can NMR solve some significant challenges in metabolomics?Journal of magnetic resonance (San Diego, Calif. : 1997) · 2015Review
- Use of Charged Nanoparticles in NMR-Based Metabolomics for Spectral Simplification and Improved Metabolite Identification.Analytical chemistry · 2015Article
- Metabolomics beyond spectroscopic databases: a combined MS/NMR strategy for the rapid identification of new metabolites in complex mixtures.Analytical chemistry · 2015Article
- Two dimensional NMR spectroscopic approaches for exploring plant metabolome: A review.Journal of advanced research · 2015Review
- Identification of metabolites from 2D (1)H-(13)C HSQC NMR using peak correlation plots.BMC bioinformatics · 2014Article
- Customized metabolomics database for the analysis of NMR ¹H-¹H TOCSY and ¹³C-¹H HSQC-TOCSY spectra of complex mixtures.Analytical chemistry · 2014Article
- Multidimensional approaches to NMR-based metabolomics.Analytical chemistry · 2014Review
- Quantitative analysis of metabolic mixtures by two-dimensional 13C constant-time TOCSY NMR spectroscopy.Analytical chemistry · 2013Article
- TOCCATA: a customized carbon total correlation spectroscopy NMR metabolomics database.Analytical chemistry · 2012Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Identification and quantification of analytes in complex solution-state mixtures are critical procedures in many areas of chemistry, biology, and molecular medicine. Nuclear magnetic resonance (NMR) is a unique tool for this purpose providing a wealth of atomic-detail information without requiring extensive fractionation of the samples. We present three new multidimensional-NMR based approaches that are geared toward the analysis of mixtures with high complexity at natural (13)C abundance, including approaches that are encountered in metabolomics. Common to all three approaches is the concept of the extraction of one-dimensional (1D) consensus spectral traces or 2D consensus planes followed by clustering, which significantly improves the capability to identify mixture components that are affected by strong spectral overlap. The methods are demonstrated for covariance (1)H-(1)H TOCSY and (13)C-(1)H HSQC-TOCSY spectra and triple-rank correlation spectra constructed from pairs of (13)C-(1)H HSQC and (13)C-(1)H HSQC-TOCSY spectra. All methods are first demonstrated for an eight-compound metabolite model mixture before being applied to an extract from E. coli cell lysate.
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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.