Characterization of the chemical components of complex mixtures in solution is important in many areas of biochemistry and chemical biology, including metabolomics. The use of 2D NMR total correlation spectroscopy (TOCSY) experiments has proven very useful for the identification of known metabolites as well as for the characterization of metabolites that are unknown by taking advantage of the good resolution and high sensitivity of this homonuclear experiment. Due to the complexity of the resulting spectra, automation is critical to facilitate and speed-up their analysis and enable high-throughput applications. To better meet these emerging needs, an automated spin-system identification algorithm of TOCSY spectra is introduced that represents the cross-peaks and their connectivities as a mathematical graph, for which all subgraphs are determined that are maximal cliques. Each maximal clique can be assigned to an individual spin system thereby providing a robust deconvolution of the original spectrum for the easy extraction of critical spin system information. The approach is demonstrated for a complex metabolite mixture consisting of 20 compounds and for E. coli cell lysate.
[NMR paper] A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor interactions.
A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor interactions.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary_FullTextOnline_120x27.gif Related Articles A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor interactions.
Magn Reson Chem. 2011 Aug;49(8):464-8
Authors: Vega-Vázquez M, Cobas JC, Oliveira de Sousa FF, Martin-Pastor M
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Quantitative Trace Analysis of Complex Mixtures Using SABRE Hyperpolarization
From The DNP-NMR Blog:
Quantitative Trace Analysis of Complex Mixtures Using SABRE Hyperpolarization
Eshuis, N., et al., Quantitative Trace Analysis of Complex Mixtures Using SABRE Hyperpolarization. Angew Chem Int Ed Engl, 2014: p. n/a-n/a.
http://www.ncbi.nlm.nih.gov/pubmed/25469822
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[NMR paper] Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
Related Articles Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
J Magn Reson. 2014 Feb 18;242C:67-78
Authors: Tiainen M, Soininen P, Laatikainen R
Abstract
The quantitative interpretation of (1)H NMR spectra of mixtures like the biofluids is a demanding task due to spectral complexity and overlap. Complications may arise also from water suppression, T2-editing,...
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[NMR paper] Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR Spectra of Complex Mixtures and Biofluids
Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR Spectra of Complex Mixtures and Biofluids
Publication date: Available online 18 February 2014
Source:Journal of Magnetic Resonance</br>
Author(s): Mika Tiainen , Pasi Soininen , Reino Laatikainen</br>
The quantitative interpretation of 1H NMR spectra of mixtures like the biofluids is a demanding task due to spectral complexity and overlap. Complications may arise also from water suppression, T2-editing, protein interactions, relaxation differences of the species, experimental artifacts and,...
Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics
Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics
Publication year: 2011
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 12 May 2011</br>
James S., McKenzie , James A., Donarski , Julie C., Wilson , Adrian J., Charlton</br>
*Highlights:*? Analysis of complex mixtures using NMR spectroscopy. ? Use of chemometrics for interpretation of spectra. ? Review of sample handling approaches. ? Discussion of spectral processing methods. ? Discussion of supervised and...
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[NMR paper] Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE).
Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE).
Related Articles Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE).
J Biomol NMR. 2002 Aug;23(4):271-87
Authors: Gronwald W, Moussa S, Elsner R, Jung A, Ganslmeier B, Trenner J, Kremer W, Neidig KP, Kalbitzer HR
Automated assignment of NOESY spectra is a prerequisite for automated structure determination of biological macromolecules. With the program KNOWNOE we present a novel, knowledge based approach to this problem. KNOWNOE...
Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixtures
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