Web server based complex mixture analysis by NMR

Analytical Chemistry
Steven L RobinetteRafael Brüschweiler

Abstract

Comprehensive metabolite identification and quantification of complex biological mixtures are central aspects of metabolomics. NMR shows excellent promise for these tasks. An automated fingerprinting strategy is presented, termed COLMAR query, which screens NMR chemical shift lists or raw 1D NMR cross sections taken from covariance total correlation spectroscopy (TOCSY) spectra or other multidimensional NMR spectra against an NMR spectral database. Cross peaks are selected using local clustering to avoid ambiguities between chemical shifts and scalar J-coupling effects. With the use of three different algorithms, the corresponding chemical shift list is then screened against chemical shift lists extracted from 1D spectra of a NMR database. The resulting query scores produced by forward assignment, reverse assignment, and bipartite weighted-matching algorithms are combined into a consensus score, which provides a robust means for identifying the correct compound. The approach is demonstrated for a metabolite model mixture that is screened against the metabolomics BioMagResDatabank (BMRB). This NMR-based compound identification approach has been implemented in a public Web server that allows the efficient analysis of a wide range...Continue Reading

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Citations

Aug 4, 2009·Journal of Chemical Ecology·Fatma KaplanArthur S Edison
Aug 19, 2011·Analytical Chemistry·Kerem Bingol, Rafael Brüschweiler
Nov 11, 2010·Journal of the American Chemical Society·Fengli ZhangRafael Brüschweiler
May 1, 2012·Journal of the American Chemical Society·Kerem BingolRafael Brüschweiler
Aug 11, 2010·Journal of Proteome Research·Kristin E CanoYuan Chen
Feb 13, 2008·The Journal of Chemical Physics·David A SnyderRafael Brüschweiler
Aug 22, 2014·Progress in Nuclear Magnetic Resonance Spectroscopy·Ichrak ToumiBruno Torrésani
Jan 12, 2011·Expert Opinion on Drug Metabolism & Toxicology·Richard H Barton
Mar 25, 2010·Expert Opinion on Drug Discovery·Robert Powers
Nov 26, 2015·Analytical Chemistry·Bo ZhangRafael Bruschweiler
Aug 21, 2014·Analytical Chemistry·Chaevien S ClendinenArthur S Edison
Sep 6, 2011·Accounts of Chemical Research·Steven L RobinetteArthur S Edison
Sep 29, 2012·Analytical Chemistry·Kerem BingolRafael Brüschweiler
Nov 13, 2010·Current Opinion in Chemical Biology·Ry R Forseth, Frank C Schroeder
Jul 15, 2015·Briefings in Bioinformatics·Ahmed MohamedHiroshi Mamitsuka
Apr 25, 2015·Journal of Magnetic Resonance·David A SnyderSaadia Chaudhry
Mar 20, 2015·Frontiers in Bioengineering and Biotechnology·Sean R Johnson, Bernd Markus Lange
Mar 24, 2015·Frontiers in Bioengineering and Biotechnology·Arnald AlonsoAntonio Julià
Feb 17, 2015·Journal of Advanced Research·Engy A Mahrous, Mohamed A Farag
Nov 8, 2013·Analytical Chemistry·Kerem Bingol, Rafael Brüschweiler
Jan 17, 2012·Analytical Chemistry·Laetitia ShintuMarc-Emmanuel Dumas
Aug 28, 2014·Journal of Proteome Research·Alma VillaseñorElaine Holmes
Oct 21, 2016·Journal of Magnetic Resonance·Neil MacKinnonJan G Korvink
May 10, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Pavel KadeřávekFabien Ferrage
Oct 16, 2018·Journal of Cellular Biochemistry·Germana B RonaAnderson S Pinheiro
Jul 2, 2009·Journal of Separation Science·Haleem J IssaqTimothy D Veenstra
Jul 28, 2009·Magnetic Resonance in Chemistry : MRC·Fengli ZhangRafael Brüschweiler
Sep 5, 2009·Magnetic Resonance in Chemistry : MRC·Miroslava Cuperlović-CulfJohn A Walter
Apr 10, 2010·The Analyst·Shucha ZhangDaniel Raftery
Jul 28, 2010·Magnetic Resonance in Chemistry : MRC·Eddy Rocío Rey Castellanos, Julien Wist
Jun 9, 2009·Magnetic Resonance in Chemistry : MRC·Robert Powers
Oct 25, 2017·The Analyst·Jun Kikuchi, Shunji Yamada
Jun 3, 2017·Journal of Biomolecular NMR·Da-Wei LiRafael Brüschweiler
Feb 20, 2018·Frontiers in Oncology·Ana Carolina B Sant'Anna-SilvaFranklin David Rumjanek

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