The ChemConnector Blog by Antony Williams

As with most people in the blogosphere I am happily dabbling with different social networking tools and specifically those enabling the scientific community. I have a LinkedIn profile, am starting to participate on ResearchGate and SciLink, as well as others. Tonight I looked at BiomedExperts and created my profile. It’s a very easy to use site, it was simple to bring together my publication history from the past few years and I enjoyed the visualization tools enabling me to see m network (an example shown below). Check it out..

Recently I took delivery of a box of reprints of a review article written with by our team of Mikhail Elyashberg (ACD/labs), Gary Martin (Schering-Plough) and myself. It was a major undertaking and took two years of work to final release. It is a >100 pages typeset article. The title is

“Computer Assisted Structure verification and elucidation tools in NMR-based structure elucidation” (doi:10.1016/j.pnmrs.2007.04.003)

The article outline is posted here.

If anyone would like a copy of the article please send me an email at antonyDOTwilliamsATchemspiderDOTcom. I will ask you to cover the costs of shipping via paypal.

I’ve reviewed the galley proofs for our book chapter in a future book. The chapter is entitled “Automated Identification and Conversion of Chemical Names to Structure Searchable Information” and was co-authored with my friend Andrey Yerin, the project manager for nomenclature products at ACD/Labs. The book is going to be an excellent contribution to this domain and the list of contributing authors includes some of the leaders in this area. I’ll continue to post informationas the book gets close to press. It is going to be a highly recommended volume in my opinion.

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 ²J_CH and ⁴J_CH Correlation Responses

Abstract

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 (³J_CH), but in more general terms across two (²J_CH) to four bonds (⁴J_CH). In many instances ³J_CH correlations dominate GHMBC spectra. We demonstrate in this report the improved visualization of ²J_CH and ⁴J_CH 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.