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Spectral Deconvolution of Chemical Mixtures by Covariance NMR
Author(s) -
Zhang Fengli,
Brüschweiler Rafael
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200301073
Subject(s) - deconvolution , principal component analysis , chemistry , covariance , spectral line , nmr spectra database , analytical chemistry (journal) , mixing (physics) , aqueous solution , chemical shift , nuclear magnetic resonance spectroscopy , computational chemistry , chromatography , stereochemistry , physics , mathematics , optics , quantum mechanics , astronomy , statistics
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.