Modern applications of 2D NMR spectroscopy to diagnostic screening, metabolomics, quality control, and other high-throughput applications are often limited by the time-consuming sampling requirements along the indirect time domain t1. 2D total correlation spectroscopy (TOCSY) provides unique spin connectivity information for the analysis of a large number of compounds in complex mixtures, but standard methods typically require >100 t1 increments for an accurate spectral reconstruction, rendering these experiments ineffective for high-throughput applications. For a complex metabolite mixture it is demonstrated that absolute minimal sampling (AMS), based on direct fitting of resonance frequencies and amplitudes in the time domain, yields an accurate spectral reconstruction of TOCSY spectra using as few as 16 t1 points. This permits the rapid collection of homonuclear 2D NMR experiments at high resolution with measurement times that previously were only the realm of 1D experiments.For a complex metabolite mixture, absolute minimal sampling (AMS), based on direct fitting of resonance frequencies and amplitudes in the time domain, allows reconstruction of total correlation NMR spectroscopy (TOCSY) spectra using only 16 t1 points. This permits the rapid collection of homonuclear 2D NMR experiments at high resolution with measurement times typical of 1D experiments.
Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixtures
Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixtures
Abstract
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...
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[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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[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] Determining the optimal size of small molecule mixtures for high throughput NMR scree
Determining the optimal size of small molecule mixtures for high throughput NMR screening.
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J Biomol NMR. 2005 Mar;31(3):243-58
Authors: Mercier KA, Powers R
High-throughput screening (HTS) using NMR spectroscopy has become a common component of the drug discovery effort and is widely used throughout the pharmaceutical industry. NMR provides additional information about the nature of small molecule-protein interactions compared to...
Absolute Minimal Sampling of Homonuclear 2D NMR TOCSY Spectra for High-Throughput Applications of Complex Mixtures
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