Pure Shift NMR Covariance


Novel pure shift NMR experiments

Pure shift NMR experiments is a current topic of high interest in NMR spectroscopy. Since the pioneer work done by Zangger and Sterk [1] a myriad of significant improvements has been recently developed [2].

At Mestrelab, we are delighted to have played our small part to the further development of new pure shift NMR experiments.

In collaboration with the research group of Dr. Teodor Parella (http://sermn.uab.cat/) and Dr. Gary Martin, we have developed novel pure shift NMR experiments based on the application of the so-called Generalized Indirect Covariance processing technique developed by David A. Snyder and Rafael Brüschweiler [3].

The new pure shift NMR experiments, which are fully supported in Mnova 11, are described in the following articles:

  • Exploring the use of Generalized Indirect Covariance to reconstruct Pure Shift NMR Spectra: Current Pros and Cons. [4]
  • Access to experimentally infeasible spectra by pure-shift NMR covariance [5]

The first application was also presented by André Fredi at at 8th GERMN/5th Iberian NMR Meeting. See presentation here.

You can read a tutorial on how to apply this technique with Mnova as well as watching this video.
Pure shift

Other Pure Shift NMR Experiments

Mnova 11 also supports other pure shift NMR experiments. In order to get a 1D Pure Shift spectrum, for both, Zangger-Sterk and PSYCHE methods, the spectrum is acquired as a pseudo-2D with multiple FIDs. To process such spectra a reconstruction routine should be applied to create a single FID combining the parts of the FIDs from the pseudo-2D FID set. Mnova 11 automatically detects major pseudo-2D Pure Shift experiments and seamlessly applies reconstruction routine, so 1D Pure Shift spectra can be loaded as any standard experiments. Bruker and Varian/Agilent formats are supported so far.


[1] "Homonuclear Broadband-Decoupled NMR Spectra"

Zangger, K.; Sterk, H. J. Magn. Reson. 1997, 124 (2), 486–489.  DOI: 10.1006/jmre.1996.1063

[2] "Broadband 1H homodecoupled NMR experiments: recent developments, methods and applications"

Castañar, L.; Parella, T. Magn. Reson. Chem. 2015, 53 (6), 399–426. DOI: 10.1002/mrc.4238

[3] "Generalized Indirect Covariance NMR Formalism for Establishment of Multidimensional Spin Correlations"

Snyder, D. A.; Brüschweiler, R. J. Phys. Chem. A 2009, 113 (46), 12898–12903. DOI: 10.1021/jp9070168

[4] "Exploring the use of Generalized Indirect Covariance to Reconstruct Pure shift NMR Spectra: Current Pros and Cons"

Fredi, A.; Nolis, P.; Cobas, C.; Martin, G. E.; Parella, T. J. Magn. Reson. 2016, 266, 16–22. DOI: 10.1016/j.jmr.2016.03.003

[5] “Access to experimentally infeasible spectra by pure-shift NMR covariance”

Fredi, A.; Nolis, P.; Cobas, C.; Parella, T. J. Magn. Reson. 2016, 270, 161–168. DOI:  10.1016/j.jmr.2016.07.010


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