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October 19, 2007

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Chris Singleton

I wholeheartedly agree with Ryan's comment that 'CASE is not simply about piling a bunch of data in a piece of software and getting the answer out the other end'. Many people I have talked with were under the impression that CASE software is data in, structure out, and don't realize there is a whole host of parameters to input. A lack of understanding of them can result in no structure, or worse, an incorrect structure (though this is alleviated somewhat by ranking structures by their deviation from predicted CNMR). I get the feeling that there are those that think the software has a big red button that you push, and poof! Your results come out.

Ryan Sasaki

Thanks for your comments Chris and re-iterating my point from your own perspective.

Unfortunately, as we try and stress this as much as possible, it naturally turns people off from using software because it labels it as hard to use, or too time intensive.

I won't lie, the software is not easy to use, there is a learning curve and an adjustment period in using this software.

However on that note it doesn't need to be used for every elucidation. If it's an easy problem...don't use the software. Why bother enlisting in the help of software, if you can do it faster by hand? I think it's those difficult cases where the software really reaps rewards.

Of course this being said, the software isn't just elucidation software. So just because you aren't using the elucidation algorithms every time, you have access to NMR predictions (1H, 13C, and 2D), 1D and 2D NMR, MS, UV-IR, Chrom Processing and databasing, etc. to use to help with other verification and elucidation problems.

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