All- A while back Henry Rzepa pointed out the very useful fact that Google indexes InChI. Recently, I've been trying to access NIST IR and MS SVG images directly from Jmol. The query URL's for such access are as follows:
http://webbook.nist.gov/cgi/cbook.cgi?Spec=C56406&Index=1&Type=IR&Large=on&SVG=on http://webbook.nist.gov/cgi/cbook.cgi?Spec=C56406&Index=0&Type=Mass&Large=on&SVG=on The "index" values above are still a bit of a confusion to me, but "1" seems to be a pretty good default for IR and "0" seems to be a pretty good default for Mass. These values do, however, need integer adjustment depending on the specific compound. I'm still working on this aspect of the problem. The real problem here, however, is the Jmol SMILES to the Spec= id required above. This id is the CAS number with a leading "C." This problem can be solved (including the irritating multi CAS # issue) by using Google as a resolver with the following URL format: http://www.google.com/search?q=site:webbook.nist.gov "spectrum" 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) The Google InChI search with the above specific key words almost ensures that the first Google page will contain a URL of the following form: webbook.nist.gov/cgi/cbook.cgi?ID=C56406&Type... This URL might have dashes in the CAS # - either way it can be parsed to deal with both. Although the resulting parse is from an html page, it works! The "webbook.nist.gov/cgi/cbook.cgi?ID=C56406" component is always contiguous. After parsing the CAS#, you can construct queries of the NIST webbook types above to hook a Jmol model to an IR or Mass Spec if such a spectrum exists. I have this set up at: http://chemistry.illinoisstate.edu/osrothen/web_molecules/script_page_large.aspx There is no clickable link yet. On the Edit screen, you must enter the following code into the script window and click Run: ~dataConnects(4) The tilde is required! I still have the index issue to deal with, so change the index from 1 to 0 (or other integer!) if you get a NO DATA screen for a compound where NIST actually does have spectrum. Still a lot of work, but this is doable. Otis -- Otis Rothenberger [email protected] 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 [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
