Related ArticlesCompression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples.
Chem Commun (Camb). 2018 Mar 28;54(25):3090-3093
Authors: Puig-Castellví F, Pérez Y, Piña B, Tauler R, Alfonso I
Abstract
We propose an approach to efficiently compress and denoise multidimensional NMR spectral data, improving their corresponding storage, handling, and analysis. This method has been tested with 2D homonuclear, 2D and 3D heteronuclear, and 2D phase-sensitive NMR spectral data and shown to be especially powerful for 2D NMR metabolomics studies.
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] Unified and isomer-specific NMR metabolomics database for the accurate analysis of (13)C-(1)H HSQC spectra.
Unified and isomer-specific NMR metabolomics database for the accurate analysis of (13)C-(1)H HSQC spectra.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.ncbi.nlm.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.gif Related Articles Unified and isomer-specific NMR metabolomics database for the accurate analysis of (13)C-(1)H HSQC spectra.
ACS Chem Biol. 2015 Feb 20;10(2):452-9
Authors: Bingol K, Li DW, Bruschweiler-Li...
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[NMR paper] CASD-NMR 2: robust and accurate unsupervised analysis of raw NOESY spectra and protein structure determination with UNIO.
CASD-NMR 2: robust and accurate unsupervised analysis of raw NOESY spectra and protein structure determination with UNIO.
Related Articles CASD-NMR 2: robust and accurate unsupervised analysis of raw NOESY spectra and protein structure determination with UNIO.
J Biomol NMR. 2015 Apr 28;
Authors: Guerry P, Duong VD, Herrmann T
Abstract
UNIO is a comprehensive software suite for protein NMR structure determination that enables full automation of all NMR data analysis steps involved-including signal identification in NMR spectra,...
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04-29-2015 03:49 PM
CASD-NMR 2: robust and accurate unsupervised analysis of raw NOESY spectra and protein structure determination with UNIO
CASD-NMR 2: robust and accurate unsupervised analysis of raw NOESY spectra and protein structure determination with UNIO
Abstract
UNIO is a comprehensive software suite for protein NMR structure determination that enables full automation of all NMR data analysis steps involvedâ??including signal identification in NMR spectra, sequence-specific backbone and side-chain resonance assignment, NOE assignment and structure calculation. Within the framework of the second round of the community-wide stringent blind NMR structure determination challenge...
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04-28-2015 12:13 AM
[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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03-14-2014 06:40 AM
[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,...
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02-19-2014 03:12 PM
Fast and accurate algorithm for the simulation of NMR spectra of large spin systems.
Fast and accurate algorithm for the simulation of NMR spectra of large spin systems.
Fast and accurate algorithm for the simulation of NMR spectra of large spin systems.
J Magn Reson. 2011 Apr;209(2):123-30
Authors: Castillo AM, Patiny L, Wist J
The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems containing up to 13 spins , which obviously does not...
Compression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples.
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