Skip To Content

New Article on NMR Software!

And no…this one is not about Indirect Covariance 🙂

I am very pleased to inform you that a new article on Automated Structure Verification based on the combined verification algorithms in ACD/Labs NMR software is now available for early view online at:

http://dx.doi.org/10.1002%2Fmrc.2034

This is a follow up to an article that was written last year that evaluated how well the software could automatically confirm the identity of chemical structures using 1H NMR data. That article is also available here:

http://www3.interscience.wiley.com/cgi-bin/abstract/112422887/ABSTRACT

The most recent article is really neat stuff. In a nutshell it outlines our software’s latest performance on automatically  identifying correct and incorrect chemical structures based on their 1H and 2D HSQC NMR data. The key here is not that it simply uses both spectra to determine an answer, but that it combines the algorithms to intelligently make a decision based on the peaks and correlations present in both spectra. While it shouldn’t necessarily come as a surprise that including an HSQC for automatic determination of this dataset improves the results, it is very impressive to see how reliable the software is at identifying correct AND incorrect structures using multiple, real-life datasets.

Unfortunately this work is now the property of John Wiley and Sons, Ltd. so I cannot share copies of the publication on my blog. If you want to learn more about combined verification before purchasing the article, we have presented a couple of posters on this topic over the last year.

From SMASH 2006:

Automated Evaluation of a Chemical Structure with only 1D 1H and 2D 1H-13C HSQC

From ENC 2007:

Validating Automated Structure Confirmation in a Blind Study