Friday, July 06, 2007

Spectral Deconvolution with UsefulChem Data

Tom Shattuck from Colby College just emailed me with the following request:


I would like to request permission to use a part of one of your posted JCAMP spectra as an example spin-spin multiplet. I have set up a silent link to my proposed applet that you can check out for your reference. The applet downloads a JCAMP spectrum for an individual multiplet and does deconvolution and peak picking. I would like to use your spectrum as an example. The actual file is just a small portion of your spectrum. The applet is at
http://www.colby.edu/chemistry/NMR/scripts/deconset.html
When complete the link to this applet will be available from my couse Web page:
http://www.colby.edu/chemistry/NMR/NMR.html
First of all, all of our work is published with a Creative Commons Share-Alike with Attribution license so he didn't really have to ask to use it, as long as he linked to the source.

But I'm glad he did contact me because I was able to learn about the awesome open NMR resources (including spectrum prediction) he uses in his class and add them to our lab links.

I think this is a good example of the integration of research and teaching. This is a real spectrum taken strictly for research then re-purposed for an educational objective. And because the data are open and indexed on popular search engines, this integration was possible between people who did not have a prior collaboration.

This also makes a really good case for the value of Open Notebook Science and the availability of raw NMR data in JCAMP format, especially using a browser-based viewer like JSpecView. This type of information (the full spectrum of a starting material) would likely not have been included in a traditional publication, even in the supplementary information section.

I think we'll be seeing more of this type of re-mixing of scientific information as new vehicles like Nature Precedings get some traction.

Here is an example of Dr. Shattuck's deconvolution code at work:

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