Bob,
On our end, this all started with a request from one of Tom's
colleagues. He's using the VMK in a service outreach lecture series to
discuss, among other things, how chemists know what molecules "look
like." We thought it would be neat to be able to discuss this with a
series of edited molecules in the VMK window - ethane, ethene, ethyne,
ethanol, ethanal, etc. The ability to instantaneously display the IR's
of these molecules would allow a discussion of peak meaning.
Since the technical details of the IR methodology were not a real issue
in the non-major discussion, we wanted the presentational power of
"wham, here's the IR spectrum" for each model used in the lecture. This
is the reason that I wanted to load the SVG directly:
http://webbook.nist.gov/cgi/cbook.cgi?Spec=C56406&Index=1&Type=IR&Large=on&SVG=on
I plan to display them on our image panel right next to the
corresponding model.
I knew that the indexes were a zero based system. After some extensive
playing, however, I noticed that there was no pattern. Evidently, the
zero and other indexes can disappear. I guess a deleted spectrum does
not lose it's index number. It's just eliminated from display. Still,
I'm convinced I can make some sense out of the indexes for our purposes.
A while back, we moved our db search operations for the virtual model
kit to our AKA application, and what you suggest is a good idea for the
NIST IR on the AKA page. For presentational "neat," however, I'm going
to take a closer look at getting the direct display of the NIST SVG
files under control - just like NMRDB.ORG display.
Otis
On 7/4/2012 5:26 PM, Robert Hanson wrote:
Otis,
What about this?
http://webbook.nist.gov/cgi/cbook.cgi?Mask=80&InChI=1S/C2H5NO2/c3-1-2%284%295/h1,3H2,%28H,4,5%29
That's the escaped INCHI there, or:
[
http://webbook.nist.gov/cgi/cbook.cgi?Mask=80&InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
<http://webbook.nist.gov/cgi/cbook.cgi?Mask=80&InChI=1S/C2H5NO2/c3-1-2%284%295/h1,3H2,%28H,4,5%29>
]
Mask=80 says you want the IR spectrum information.
* Not specified, most likely a prism, grating, or hybrid
spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
<http://webbook.nist.gov/cgi/cbook.cgi?ID=C56406&Type=IR-SPEC&Index=0#IR-SPEC>
* SOLID (MULL, KBr DISC) $$INACTIVE KBr PLATES AROUND 300-200 CM^-1
; PERKIN-ELMER 521 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH
I) FROM HARD COPY; 2 cm^-1 resolution
<http://webbook.nist.gov/cgi/cbook.cgi?ID=C56406&Type=IR-SPEC&Index=1#IR-SPEC>
So there's your "index 0 and index 1" business.
I'm not sure how much more than that we could expect from NIST. I
don't think you want to be blindly using those indexes.
Bob
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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