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Truths and Myths of ACD/Structure Elucidator

September 25, 2007

I have returned from SMASH after an enjoyable week in Chamonix. What a truly beautiful place. It was great to be in that atmosphere with many nice people from all over the world. I also must applaud the organizing committee for doing another wonderful job of coordination. I already find myself looking forward to next year’s SMASH conference.

The week kicked off with our Annual SMASH seminar. Several excellent talks and I would specifically like to thank our guest speaks Jack Newton from Chenomx, Patrick Wheeler for Pfizer, and George Crull from BMS. Most of the presentations are available on the ACD/Labs website, and the rest will be added shortly.

On that topic, I want to specifically point you to a presentation given by my colleague Brent Lefebvre entitled, “Uncovering the Truths and Dispelling the Myths Behind ACD/Structure Elucidator

There is a lot of great content in here. The two most important pieces in this presentation in my opinion were:

1) Price/Usage– One thing I think people may not be aware of is that ACD/Structure Elucidator is not just one black box product that only serves one function. In fact, it is made up of a bunch of ACD/Labs software products including ACD/1D and 2D NMR Processor and Manager, HNMR Predictor, CNMR Predictor, 2D NMR Predictor, UV-IR, Chrom, and MS Processor and Manager. In other words, the software can be used for much more that just structure elucidation. In fact it can be used every day to view, process, and database different analytical data types, and predict NMR spectra.

2) The Learning Curve– In my opinion, by far the biggest adjustment a Spectroscopist has to make in order to use Structure Elucidator is to adopt ACD/2D NMR Processor as a processing tool. The data work up and in particular the peak picking process is perhaps the most crucial step for Computer-Assisted Structure Elucidation (CASE). I am certainly not implying that 2D NMR Processor is difficult to use, in fact it is quite the opposite. The issue is that it generally requires a spectroscopist to switch over from their favorite vendor software package. This involves them getting used to a new interface, new shortcuts, and new navigation sometimes after years of use. There is certainly an adjustment period, but the rewards are great. Once a user gets used to 2D NMR Processor, they then have the option to take advantage of databasing and structure elucidation tools.

Check out the rest of the presentation to learn more.

P.S. If you would like to see if Structure Elucidator can handle one of your most difficult  problems, submit your data to the challenge here.


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