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 atFirst 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.
When complete the link to this applet will be available from my couse Web page:
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: