Spectral deconvolution of chemical mixtures by covariance NMR

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Fengli Zhang, Rafael Brüschweiler

Abstract

A method is presented for the deconvolution of the NMR spectrum of a chemical mixture without requiring physical separation of its components. The method, which is termed "Demix", is based on a principal component analysis of a series of one-dimensional (1D) spectra that are statistically modulated during preparation and TOCSY mixing periods. The largest principal components correspond to the 1D NMR spectra of the scalar J-coupled spin networks of the individual components of the mixture. The method is demonstrated for aqueous mixtures of the amino acids Glu, Leu, Lys, and Val.

Citations

Feb 13, 2008·The Journal of Chemical Physics·David A SnyderRafael Brüschweiler
Aug 22, 2014·Progress in Nuclear Magnetic Resonance Spectroscopy·Ichrak ToumiBruno Torrésani
Mar 6, 2007·Angewandte Chemie·Fengli Zhang, Rafael Brüschweiler
Sep 19, 2008·Magnetic Resonance in Chemistry : MRC·Gary E MartinAntony J Williams
Jul 28, 2010·Magnetic Resonance in Chemistry : MRC·Eddy Rocío Rey Castellanos, Julien Wist
Jul 28, 2009·Magnetic Resonance in Chemistry : MRC·Fengli ZhangRafael Brüschweiler
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May 23, 2019·Faraday Discussions·Stefan KuhnRicardo Moreira Borges
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