1. Fall 2015 Course
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Discussion

Damon Ridley's picture
Damon Ridley | Fri, 02/24/2017 - 09:44

Bob

You can of course do this on Reaxys. For example I searched for 1-alkanols with the structure search ALH-C-O (As drawn) and in the IR Spectroscopy subfield (solvent) I entered the term: gas* Then Search (Substances) gave an answer set with Hit Data (the rows of information that listed "gas" in the Solvent subfield. Then I Exported into Excel and obtained the 80-odd records.

I shall send the download to you by email and you can then upload it.

Damon

Otis Rothenberger's picture
Otis Rothenberger | Fri, 02/24/2017 - 09:26

Amita,

You can also go directly the Webbook search page:

http://webbook.nist.gov/chemistry/

But here’s some fun: Google does a pretty good job of indexing InChI for Webbook. Here’s an advanced Google Search URL to search Webbook IR images directly:

https://www.google.com/search?as_st=y&tbm=isch&as_q=&as_epq=1S/CH4/h1H4&as_oq=infrared+mass+uv+visible&as_eq=&cr=countryUS&as_sitesearch=webbook.nist.gov&safe=images&tbs=ctr:countryUS,isz:m,iar:w,ift:png

That URL is long! Make sure you copy the entire URL. Let me know if you have a problem. I can get you to this URL another way.

Don’t forget that the Webbook is only a subset of NIST’s more complete holdings.

Robert Belford's picture
Robert Belford | Fri, 02/24/2017 - 09:21

Hi Amita,

Please do use Reaxys, and as many other resources as you can find, as the more you know of what is out there, the better.

Stuart may be able to better explain this, but the Webbook does not appear to be indexed by spectra, but by compound, so using the name/formula/identifier options opens a page, like this one for chemical name, http://webbook.nist.gov/chemistry/name-ser.html. and click the appropriate radio button.

I do not know how one would get a list of compounds for which there are specific spectra for, which would be a nice thing to know. Does anyone know how to do that.

But also try other resources, and learn what is out there.
Cheers,
Bob

Damon Ridley's picture
Damon Ridley | Fri, 02/24/2017 - 09:14

Amita,

Have you tried Reaxys? If from the home (entry) page you enter: ir spectroscopy of then click Enter/Search you should get an answer set: Substances. Click View Results and then Hit Data and you should go directly to the IR records.

However, this depends on whether you know a trivial name that Reaxys recognises for the substance.

Reaxys also has a specific subfield for gas phase IR spectra, but there are very few substances listed in this subfield.

Let me know how you get on. If you don't have any success, then please get back to me and let me know the substance in which you are interested.

Damon

Olcc S14 | Fri, 02/24/2017 - 08:56

I am trying to find out the gas phase IR spectra of some organic compound on NIST webbook but I am unable to do that. Can anybody tell me how to get IR spectra from NIST webbook?

Amita

Robert Belford's picture
Robert Belford | Thu, 02/23/2017 - 14:03

I will shortly set up a project page for this project, and all interested participants can communicate by subscribing to it. I will try and get that up by tomorrow.

Robert Belford's picture
Robert Belford | Thu, 02/23/2017 - 14:03

I will shortly set up a project page for this project, and all interested participants can communicate by subscribing to it. I will try and get that up by tomorrow.

OLCC S22 | Thu, 02/23/2017 - 13:42

Hi, I am the other faculty working on this project. Would you mind send me an email to kedan.he at centre.edu?