Access to experimentally infeasible spectra by pure-shift NMR covariance. André Fredi, Pau Nolis, Carlos Cobas and Teodor Parella. Journal of Magnetic Resonance, Volume 270, September 2016, Pages 161-168. DOI: 10.1016/j.jmr.2016.07.010
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.
Continue reading Access to experimentally infeasible spectra by pure-shift NMR covariance
Title: Exploring the use of Generalized Indirect Covariance to Reconstruct Pure shift NMR Spectra: Current Pros and Cons.
Authors: André Fredi, Pau Nolis, Carlos Cobas, Gary E. Martin and Teodor Parella.
ABSTRACT: The current pros and cons of a processing protocol to generate pure chemical shift NMR spectra using Generalized Indirect Covariance are presented and discussed. The transformation of any standard 2D homonuclear and heteronuclear spectrum to its pure shift counterpart by using a reference DIAG spectrum is described. Continue reading Exploring the use of Generalized Indirect Covariance to Reconstruct Pure shift NMR Spectra: Current Pros and Cons.
Some of our last research works has been presented by Núria Marcó at the annual meeting of the SmallMolecule NMR Conference (SMASH) that has been taken place in Baveno (Italy) from 20thto 24thSeptember 2015.
Find below a summary of our contributions.
Continue reading SeRMN at the SMASH NMR 2015 Conference
“Efﬁcient and fast sign-sensitive determination of heteronuclear coupling constants” by Josep Saurí, Pau Nolis and Teodor Parella. Journal of Magnetic Resonance 236 (2013) 66–69. DOI: http://dx.doi.org/10.1016/j.jmr.2013.08.013
Two complementary 1D NMR approaches for the fast and easy determination of the magnitude and the sign of heteronuclear J(XH) coupling constants are proposed: Continue reading Efficient and fast sign-sensitive determination of heteronuclear coupling constants