Re: [Jmol-users] Google as an InChI to CAS Resolver for NIST Spectra

[Robert H. <ha...@st...>]

I have to say, that's pretty wild.

Why don't you start a conversation with NIST and see if they could add an
InChI interface. Explain how nearly impossible it is to user their current
interface with the CAS numbers and how this would benefit the world.

Also, there are only 16,000 compounds there for IR. We could almost just
catalog them. Maybe Markus can add them to the Resolver.

Do you need an introduction?

Bob


On Tue, Jul 3, 2012 at 2:07 PM, Otis Rothenberger <osr...@ch...>wrote:

> Bob,
>
> Almost, but not quite. ACS makes money from CAS numbers, so there are
> several (often many) CAS numbers for a given compound. As far as unique
> identification is concerned, this is irritating. NIST seems to use one of
> these numbers for a given compound. NIST, therefore, seems to use a single
> CAS number uniquely inside NIST.
>
> By making Google do the resolution, I'm picking up Google hits exclusive
> to the NIST site, thus the captured CAS number is the one that NIST
> uniquely uses. So, here's what I'm doing:
>
> 1) ChemSpider InChI API for SMILES to InChI
> 2) Advanced Google Search using InChI, "spectrum", and NIST web site
> 3) Parse the CAS Number from the returned search HTML page - painful, but
> doable with consistent results because the extracted info is a URL - not
> broken up in the HTML.
>
> With the NIST CAS number, I can construct the proper image URL, except for
> the spectrum index= query.
>
> At first, I though I could go directly to NIST with the InChI to parse the
> CAS #. Unfortunately, such a query often returns an intervening options
> page that has no CAS numbers.
>
> Otis
>
> --
> Otis Rothenberger
> ot...@ch...
> http://chemagic.com
>
>
>
>
> On Jul 3, 2012, at 2:49 PM, Robert Hanson wrote:
>
> Interesting. OK, so with NIH resolver you can get the  CAS number from a
> SMILES, as used in Jmol with:
>
> $ show chemical cas
> 71701-02-5
> 95789-13-2
> 58-08-2
>
> or
>
> x = script("show chemical cas")
>
> or
>
> var jsvar = Jmol.evaluate(appid, "script('show chemical cas')")
>
>
>
> And then you  can just use that, I think. Right?
>
>
> Bob
>
> On Tue, Jul 3, 2012 at 12:25 PM, Otis Rothenberger <osr...@ch...>wrote:
>
>> All-
>>
>> 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."
>
>
>
> --
> 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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-- 
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