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Updated: Feb 8, 2026

NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
Published on: June 4, 2021
Spectral deconvolution of chemical mixtures by covariance NMR
Fengli Zhang1, Rafael Brüschweiler
1Carlson School of Chemistry and Biochemistry, Clark University 950 Main Street, Worcester, MA 01610-1477, USA.
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.
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