My most colorful NMR publication ever

25 Jul

I’ve had the pleasure of working with my close friend Gary Martin and my old colleagues from ACD/Labs for the past couple of years on a processing technique for NMR called indirect covariance. Our latest publication was just accepted to the Journal of Heterocyclic Chemistry.

Unsymmetrical Indirect Covariance Processing of Hyphenated and Long-​Range Heteronuclear 2D NMR Spectra – Enhanced Visualization of 2JCH and 4JCH Correlation Responses


Recent reports have demonstrated the unsymmetrical indirect covariance combination of discretely acquired 2D NMR experiments into spectra that provide an alternative means of accessing the information content of these spectra. The method can be thought of as being analogous to the Fourier transform conversion of time domain data into the more readily interpreted frequency domain. Hyphenated 2D-​NMR spectra such as GHSQC-​TOCSY, when available, provide an investigator with the means of sorting proton-​proton homonuclear connectivity networks as a function of the 13C chemical shift of the carbon directly bound to the proton from which propagation begins. Long-​range heteronuclear chemical shift correlation experiments establish proton-​carbon correlations via heteronuclear coupling pathways, most commonly across three bonds (3JCH), but in more general terms across two (2JCH) to four bonds (4JCH). In many instances 3JCH correlations dominate GHMBC spectra. We demonstrate in this report the improved visualization of 2JCH and 4JCH correlations through the unsymmetrical indirect covariance processing of GHSQC-​TOCSY and GHMBC 2D spectra.

It’s also one of the most colorful publications, with the most correlation arrows (!) I’ve ever been involved with.


Posted by on July 25, 2008 in General Communications



2 Responses to My most colorful NMR publication ever

  1. Egon Willighagen

    July 26, 2008 at 2:46 am

    Interactive graphics would add so much here… just make all couplings light gray, and when you hover over one of the atoms, all couplings starting from that atom get colored.

  2. tony

    July 26, 2008 at 10:07 pm

    Egon…I agree… but that isn’t possible in a paper publication and this is an image for J Het Chem. I agree it would look good for the online version but the publisher would need to support the technology on their site. In the ACD/Labs NMR software showing the couplings between coupling nuclei was dealt with over a decade ago…


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