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Updated: Mar 16, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics
Published on: July 31, 2021
Access to experimentally infeasible spectra by pure-shift NMR covariance
André Fredi1, Pau Nolis1, Carlos Cobas2
1Servei de Ressonància Magnètica Nuclear, Universitat Autònoma de Barcelona, E-08193 Bellaterra, Catalonia, Spain.
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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