Ryan's Blog on NMR Software

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

How to Deploy NMR Software and Train Chemists- A Customer's View

A general theme on this blog over the last couple of weeks has involved sharing presentations that our customers have given on their applications with ACD/Labs NMR software (here, here, and here).

Here's another one for you. Unfortunately, I was not at the Research Triangle Park (RTP) User's Meeting this year so I didn't experience these presentations first hand, but I think there is some really interesting stuff in here so I will share:

Darryl Leblanc, from a contract research organization called SCYNEXIS, Inc. shared his experiences using NMR Processor in an open access environment over the years. Here's a link to the abstract, and a presentation download:

http://www.acdlabs.com/publish/publ07/rtp07_nmr_processor.html

Deploying Software:

Darryl talks a little bit about how SCYNEXIS has deployed NMR Processor in way that provides all 70 chemists with desktop access to the software without purchasing 70 copies. He mentions that a ratio of 1:4 seems to be the right balance for his group when considering cost and access. Check out his recommendations in slides 10 and 11 in his presentation.

Training Chemists:

Darryl also provides some excellent advice on how to train chemists with the software. He mentions not to go overboard with details in the orientation session, only discuss the ideas and possibilities. I think this is an excellent approach. There are a lot of features in the software, and going through each one-by-one with a chemist will take longer than a day, and they probably won't retain much useful information at the end of the session. 

Following that initial orientation he encourages spectroscopists to push the envelope and to hold occasional specialized training sessions down the road. Once again, I agree with Darryl. This is actually a fairly common practice in the industry to hold these specialized sessions. Pizza or free lunch usually helps in regards to attendance ;) The point is, you are not going to win over every chemist with that initial orientation session. I think these specialized sessions are very important, and I think for the most part, you will find something that will make each chemist's job a little easier. Sometimes it's the simplest thing.

The point is that there are many chemists with varying interest, needs, and desires around NMR software. Some will want it only to view their spectra on screen and zoom in and zoom out. Others will want to get really specific and use 60% of the features in there. I really don't think there is a foolproof way to train such a broad audience in a 2 hour introductory session.

Darryl then concludes his presentation by talking about the usefulness of macros and reporting templates to reduce the amount of time chemists spend on NMR data workup. Certainly worth checking out.

In the end, an excellent presentation from Darryl and a must read if you are interested in deploying NMR software out to your chemists (or if you already have and are hoping to get more out of it).

I'll end this post with a quote from Darryl's conclusion:

"Using ACD NMR Processor allows SCYNEXIS chemists to spend more time running reactions"

That's the goal isn't it?

Thanks Darryl.