Spectral deconvolution of chemical mixtures by covariance NMR.
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.
Zhang
Fengli
F
Carlson School of Chemistry and Biochemistry, Clark University 950 Main Street, Worcester, MA 01610-1477, USA.
Brüschweiler
Rafael
R
D000596:Amino Acids / Q000737:chemistry*; D002021:Buffers; D003903:Deuterium / Q000737:chemistry; D018698:Glutamic Acid / Q000737:chemistry; D007930:Leucine / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D025341:Principal Component Analysis; D014633:Valine / Q000737:chemistry
D000596:Amino Acids; D002021:Buffers; D018698:Glutamic Acid; D003903:Deuterium; D007930:Leucine; D014633:Valine