Statistical Total Correlation Spectroscopy:  An Exploratory Approach for Latent Biomarker Identification from Metabolic1H NMR Data Sets

2005 ◽  
Vol 77 (5) ◽  
pp. 1282-1289 ◽  
Author(s):  
Olivier Cloarec ◽  
Marc-Emmanuel Dumas ◽  
Andrew Craig ◽  
Richard H. Barton ◽  
Johan Trygg ◽  
...  
Keyword(s):  
Correlation Spectroscopy ◽  
Data Sets ◽  
Biomarker Identification ◽  
Nmr Data ◽  
Total Correlation ◽  
Exploratory Approach

Data-Driven Approach for Metabolite Relationship Recovery in Biological1H NMR Data Sets Using Iterative Statistical Total Correlation Spectroscopy

2011 ◽  
Vol 83 (6) ◽  
pp. 2075-2082 ◽  
Author(s):  
Caroline J. Sands ◽  
Muireann Coen ◽  
Timothy M. D. Ebbels ◽  
Elaine Holmes ◽  
John C. Lindon ◽  
...  
Keyword(s):  
Correlation Spectroscopy ◽  
Data Driven ◽  
Data Sets ◽  
Nmr Data ◽  
Total Correlation ◽  
Data Driven Approach

scholarly journals Analytic Properties of Statistical Total Correlation Spectroscopy Based Information Recovery in1H NMR Metabolic Data Sets

2009 ◽  
Vol 81 (6) ◽  
pp. 2075-2084 ◽  
Author(s):  
Alexessander Couto Alves ◽  
Mattias Rantalainen ◽  
Elaine Holmes ◽  
Jeremy K. Nicholson ◽  
Timothy M. D. Ebbels
Keyword(s):  
Correlation Spectroscopy ◽  
Data Sets ◽  
Information Recovery ◽  
Total Correlation ◽  
Metabolic Data

Sequential assignment of NMR spectra of peptides at natural isotopic abundance with Zero and Ultra-Low Field-TOCSY

2021 ◽  
Author(s):  
Alexey S. Kiryutin ◽  
Ivan V. Zhukov ◽  
Fabien Ferrage ◽  
G Bodenhausen ◽  
Alexandra V. Yurkovskaya ◽  
...  
Keyword(s):  
High Field ◽  
Nmr Spectra ◽  
Correlation Spectroscopy ◽  
Sequential Assignment ◽  
Isotopic Abundance ◽  
Natural Isotopic Abundance ◽  
Low Field ◽  
Total Correlation ◽  
High Resolution Nmr ◽  
Novel Method

A novel method dubbed ZULF-TOCSY results from the combination of Zero and Ultra-Low Field (ZULF) with high-field, high-resolution NMR, leading to a generalization of the concept of total correlation spectroscopy...

scholarly journals A branch and bound algorithm for protein structure refinement from sparse NMR data sets 1 1Edited by F. Cohen

1999 ◽  
Vol 285 (4) ◽  
pp. 1691-1710 ◽  
Author(s):  
Daron M. Standley ◽  
Volker A. Eyrich ◽  
Anthony K. Felts ◽  
Richard A. Friesner ◽  
Ann E. McDermott
Keyword(s):  
Protein Structure ◽  
Branch And Bound ◽  
Structure Refinement ◽  
Branch And Bound Algorithm ◽  
Data Sets ◽  
Protein Structure Refinement ◽  
Nmr Data

scholarly journals Total Correlation Spectroscopy across All NMR-Active Nuclei by Mixing at Zero Field

2020 ◽  
Vol 11 (17) ◽  
pp. 7291-7296
Author(s):  
Ivan V. Zhukov ◽  
Alexey S. Kiryutin ◽  
Fabien Ferrage ◽  
Gerd Buntkowsky ◽  
Alexandra V. Yurkovskaya ◽  
...  
Keyword(s):  
Correlation Spectroscopy ◽  
Zero Field ◽  
Total Correlation

Decomposition of Ethoxyethynyl(trimethyl)tin - Studied by 119Sn and 13C NMR Spectroscopy

1999 ◽  
Vol 54 (6) ◽  
pp. 705-708 ◽  
Author(s):  
Bemd Wrackmeyer ◽  
Sergei V. Ponomarev
Keyword(s):  
Chemical Shifts ◽  
Acid Ethyl Ester ◽  
13C Nmr Spectroscopy ◽  
Major Product ◽  
Coupling Constants ◽  
Data Sets ◽  
Thermally Induced ◽  
Nmr Data ◽  
Induced Decomposition ◽  
A Minor

The thermally induced decomposition of ethoxyethynyl(trimethyl)tin (1) was studied by 119Sn NMR which revealed the formation o f bis(trimethylstannyl) ketene (2) as the major product, bis(trimethylstannyl) acetic acid ethyl ester (3) as a minor product, and a small amount o f tetramethyltin (4). Full NMR data sets, including coupling constants and isotope induced chemical shifts 1Δ12/ 13C(119Sn) are provided for 1-3 . The first example o f ultra-high resolution 119Sn NMR is shown

Two-dimensional Fourier transform of arbitrarily sampled NMR data sets

2006 ◽  
Vol 179 (2) ◽  
pp. 323-328 ◽  
Author(s):  
Krzysztof Kazimierczuk ◽  
Wiktor Koźmiński ◽  
Igor Zhukov
Keyword(s):  
Fourier Transform ◽  
Data Sets ◽  
Two Dimensional ◽  
Nmr Data

Statistical Total Correlation Spectroscopy Editing of1H NMR Spectra of Biofluids: Application to Drug Metabolite Profile Identification and Enhanced Information Recovery

2009 ◽  
Vol 81 (15) ◽  
pp. 6458-6466 ◽  
Author(s):  
Caroline J. Sands ◽  
Muireann Coen ◽  
Anthony D. Maher ◽  
Timothy M. D. Ebbels ◽  
Elaine Holmes ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Metabolite Profile ◽  
Correlation Spectroscopy ◽  
Information Recovery ◽  
Total Correlation ◽  
Drug Metabolite

Moving Window Two-Dimensional Correlation Spectroscopy and Determination of Signal-To-Noise Threshold in Correlation Spectra

2003 ◽  
Vol 57 (8) ◽  
pp. 996-1006 ◽  
Author(s):  
Slobodan Šašić ◽  
Yukihiro Ozaki
Keyword(s):  
Large Data ◽  
Correlation Spectroscopy ◽  
Data Matrix ◽  
Data Sets ◽  
Complex Data ◽  
Moving Window ◽  
Two Dimensional ◽  
Complex Data Sets ◽  
Coexisting Species ◽  
Definition Of

In this paper we report two new developments in two-dimensional (2D) correlation spectroscopy; one is the combination of the moving window concept with 2D spectroscopy to facilitate the analysis of complex data sets, and the other is the definition of the noise level in synchronous/asynchronous maps. A graphical criterion for the latter is also proposed. The combination of the moving window concept with correlation spectra allows one to split a large data matrix into smaller and simpler subsets and to analyze them instead of computing overall correlation. A three-component system that mimics a consecutive chemical reaction is used as a model for the illustration of the two ideas. Both types of correlation matrices, variable–variable and sample–sample, are analyzed, and a very good agreement between the two is met. The proposed innovations enable one to comprehend the complexity of the data to be analyzed by 2D spectroscopy and thus to avoid the risks of over-interpretation, liable to occur whenever improper caution about the number of coexisting species in the system is taken.

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