Ryan's Blog on NMR Software

SMASH 2008-Session on Computer Aided Structure Structure Identification

Speaking of the CASE review article in Progress in NMR, I thought I would take the opportunity to mention the upcoming session on Computer Aided Structure Identification that will take place at the SMASH 2008 Conference in Santa Fe New Mexico in September.

One of the presenters in the session will be none other than Mikhail E. Elyashberg who has made tremendous contributions to this area. In his presentation he plans to lay out the 40 year history of CASE and I am sure it will be a terrific presentation.

8 years ago Mikhail was one member of a team of 4 who received the State Award of the Russian Federation for their pioneering work into the automated analysis of complex compounds. It is great to see Mikhail continue to work, publish, and present on this topic.

Rich Beger from the National Center for Toxicological Research and Richard Newmark will also be presenting in this session.

Not to mention that Gary Martin (another Co-author of the CASE article in Progress in NMR) is slated to speak in the New Experimental NMR Techniques session.

So there's a number of reasons for you to get away from the lab for a few days in September and attend SMASH 2008.

Looking for a Great Weekend Read?

In fact, to borrow a phrase from a colleague, this might be the defacto article on Computer Assisted Structure Elucidation (CASE) for the next decade!

This article written by Mikhail Elyashberg, Antony Williams, and Gary Martin spans across two issues of the review journal, Progress in Nuclear Magnetic Resonance Spectroscopy. 

This article entitled, entitled, "Computer-Assisted Structure Verification and Elucidation Tools in NMR-based Structure Elucidation" is available online and you can review a preview of the content at:

http://dx.doi.org/10.1016/j.pnmrs.2007.04.003

This is a very important and comprehensive review of modern expert CASE systems over many years. It includes specific examples of complex natural product structures that have been automatically elucidated using such systems.

I thank the authors of this publication for their contributions in this area, and the efforts they have now put forth to communicate this story to the scientific community.

Please obtain a copy for yourself, I can promise that it is a very informational and intriguing read for those of you who do NMR regularly.

Time Flies...1 Year Anniversary of Ryan's Blog on NMR Software

I can't believe it has been one full year since my very first blog post. 73 posts 90 comments, >500 subscribers later...here we are.

I hope that over the past year I have accomplished what I set out to do: to provide an updateable resource for people interested in NMR software, more specifically ACD/Labs software.

Instead of attempting to write a meaningful post that would appear fitting, I thought I would reflect back on my favorite 5 (OK, I couldn't resist I had to go with 7!) posts of my rookie year as a blogger:

Here they are, IMO:

7. The Truths and Myths of ACD/Structure Elucidator
6. The Price of NMR Software
5. The Curse of Knowledge
4. Where is the Quality? Assumption vs. Assurance?
3. Fringe Benefits and Knowledge Management
2. NMRShiftDB, ACD/Labs, and Modgraph (This prompted quite a lot of dialog around the web, there's a lot of reading here)
1. The Purgatory Database

A big thank you to all those who have subscribed to my blog and those who have offered comments, emails, etc. that have inspired me to continue on with this endeavor. A blog is only as good as it's followers.

A big thanks to Antony Williams, Gary Martin, Phil Keyes, Rich Apodaca, Wolfgang Robien, Malcolm Beckett, Jeff Seymour, Jean Claude Bradley, Egon Willighagen,  Mark Mowery, Christoph Steinbeck, and Stefan Kuhn for their inspiration, insights, opinions, comments, and overall spreading of the word through the blogosphere and beyond.

I would like to thank Daria Thorp, Antony Williams, Brent Lefebvre, Mark Bayliss, Arvin Moser, Andrew Anderson, and Patrick Wheeler for their internal support.

And of course our NMR Development Project Leaders Sergey Golotovin, Kirill Blinov, and Mikhail Kvasha without of course this blog would not exist.

Here's to another year of NMR Software blogging!

Automated Structure Verification by 1H NMR Only

I've blogged several times about the progress and applications of automated structure verification with the help of ACD/Labs software.

There are really two main approaches right now:

1. Combined verification which includes automatically verifying the correspondence between a proposed chemical structure and the 1D ¹H and 2D HSQC spectra. I've blogged about the publications and applications of this method previously.
2. ¹H only verification. Of course the first approach is preferable from an accuracy standpoint as the additional information gained from the HSQC spectrum increases the selectivity and specificity of the results.

However, I always get questions on how well we perform on ¹H NMR only because in some organizations and environments it is simply not feasible to always run an HSQC in tandem with a routine ¹H NMR analysis.

As mentioned in previous posts, we've already conducted a validation study on this approach and it was published in a 2006 article in MRC. We've continued to investigate and validate this approach and we recently presented our latest results using 1D ¹H NMR data only at ENC 2008.

The poster highlighted a study on the automatic evaluation of over 15,000 Aldrich compounds and spectra from Aldrich NMR Spectra Database.

The results of this study revealed that the software was able to confirm 88%of all spectra as consistent and flagged less than 5% as inconsistent.

One of the more interesting discoveries in this study was that it revealed some truly wrong structures in the Aldrich NMR database.

More information on these as well as shortcomings in prediction, processing, and analysis are provided in the poster that can be downloaded:

http://www.acdlabs.com/download/publ/2008/enc08_aldrich.pdf