At the BCCE we demonstrated two features that I've written about previously. Recently, we've made some real progress with one of these - the NIST connection. NIST Webbook is not set up with API's to allow application connectivity, so you really have to wing in. Today Tom Newton tested our approach by searching 178 compounds (mono-functional with 5 carbons or less). Where spectra actually existed (147 cases), we only missed one (a CAS # problem). While the display process is not automatically dynamic, background spectra can be displayed quickly enough to be pedagogically useful as e.g. propane is converted to acetone:
MEPS display is, of course, fully dynamic:
Of course, a virtual model kit would not be worth spit if it couldn't make a decent Ethanol Puppy:
Sorry about the initial YouTube ad on these videos. It seems that if you go the Twitter route, you can't eliminate this. Just click it away.
Bob, thanks for all the suggestions for the NIST connection. The lowest CAS number suggestion made at BCCE turned out to be important. There is also enough information in the NIST compound page to ID the proper spectrum index. The identifier route here is Jmol SMILES to Resolver CAS # to NIST Spectrum. It's that simple.
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