Access to experimentally infeasible spectra by pure-shift NMR covariance

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Title: Access to experimentally infeasible spectra by pure-shift NMR covariance
Authors: André Fredi, Pau Nolis, Carlos Cobas, Teodor Parella
Date: 2016/10/07
Reference: Journal of Magnetic Resonance. Volume 270, September 2016, Pages 161–168
DOI: http://dx.doi.org/10.1016/j.jmr.2016.07.010
Download link: http://www.sciencedirect.com/science/article/pii/S1090780716301197

 

ABSTRACT

Covariance processing is a versatile processing tool to generate synthetic NMR spectral representations without the need to acquire time-consuming experimental datasets. Here we show that even experimentally prohibited NMR spectra can be reconstructed by introducing key features of a reference 1D CHn-edited spectrum into standard 2D spectra. This general procedure is illustrated with the calculation of experimentally infeasible multiplicity-edited pure-shift NMR spectra of some very popular homonuclear (ME-psCOSY and ME-psTOCSY) and heteronuclear (ME-psHSQC-TOCSY and ME-psHMBC) experiments. 

 

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