We've completed a NIST connection on our virtual model kit for ir and ms spectra. This is currently only on the ISU server:
http://chemistry.illinoisstate.edu/osrothen/web_molecules/script_page_large.aspx On the Molecular Editor screen, there is an ir button and an ms button that will load the corresponding spectrum in the Jmol window for the model in the window, providing that the spectrum can be found at NIST. One example of this as a lecture tool is the ability to quickly run through a series of compounds (e.g. ethane, ethanol, ethanal, ethanoic acid) and clicking the ir button after each model edit. The response is almost a dynamic ir or ms transition. To my knowledge, NIST does not really have API's to collect this information, so our approach is a bit weird. In the end, we had to rely on ChemSpider, Google, and NIST calls to get the job done. The fact that NIST Web pages differ a bit in exact html structure also required this multi-call approach. I'm interested in performance on various platforms/browsers. Any input related to this would be welcome. Caveats: 1) This script looks all over for the relevant spectrum. Sometimes (rarely, I hope) a NIST spectrum exists, but my script can't find it. When this happens, the script should open a relevant NIST data page (pop-up blockers may be a problem) that points to the spectrum. 2) To maximize NIST spectrum hits, I remove model stereochemistry before making the query. I did this because NIST does not have spectra for all possible stereoisomers. By removing the stereochemistry, NIST gives me what it has. If stereochemistry is relevant it the returned spectrum, this is usually reflected in the spectrum title. 3) Outrageous and possibly nonexistent compound models should return a NIST InChI decoding page as a no spectrum found page - again a pop-up. 4) Because I am "touching" three data sources (ChemSpider, Google, and NIST), server down issues may come up. I hope there are no server errors returned, but I may not have covered all the bases on this yet. This is almost as much fun as the dynamic MEP. Finally, I occasionally have server file permission problems at ISU related to updates changing my file permissions. This NIST stuff requires file writing to the server. Permission issues are rare, but I thought I should warn of the possibility. Bob, thanks for the helpful suggestions on this. Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
