Accessing NIST GCMS Library From Xojo?

Databases
1

Not sure if this is a database question or not and it is VERY specialized… Maybe one of the other Chemists here have looked into this…

I have an idea for an app for work which would need to pull out chemical information (and Ideally structures) from the standard NIST library provided with GCMS software. If this does not mean anything to you, then I’m sorry for wasting your time…

But if you do know what I am talking about, have you looked into doing it? Right now I am pulling some of that info from the web (ChemSpider and PubChem which define API’s for doing that) but the NIST library is more complete and also has the Kovats indices which I want and can’t get. If NIST has the SMILES strings for the compounds I would REALLY love that!

I am NOT trying to get the spectra and do my own ID, just do some specialized reporting on the compounds found (and use Kovats Index values to chose the most likely compound from the best MS matches.)

Thanks for any help!

  • Karen
2

Sounds intriguing… do you know anything about the file format?

3

you mean this ?
https://www.nist.gov/srd/nist-standard-reference-database-1a-v14
seems like getting your hands on it from a distributor would be the first step
I do wonder if reverse engineering whatever data format would run into legal issues though

EDIT:Very likely since they do go out of their way to point out copyright on https://www.nist.gov/srd/public-law

4

[quote=301377:@Norman Palardy]you mean this ?
https://www.nist.gov/srd/nist-standard-reference-database-1a-v14
seems like getting your hands on it from a distributor would be the first step
I do wonder if reverse engineering whatever data format would run into legal issues though

EDIT:Very likely since they do go out of their way to point out copyright on https://www.nist.gov/srd/public-law[/quote]

At work we own 2 licenses.

I was just talking to the designer/coder/maintainer for a 3rd party package (19K!) we are considering getting that searches it… That software does not do everything I want , so I was looking for a way to supplement it’s capabilities with my own app.

  • Karen
5

Do they actually store the data in a database ?
If so what kind ?
Poking around in a DB should be straight forward enough
If it’s something else thats going to be a lot harder for anyone without a license & copy to poke at to help with

Which means I’m out of the running for more advice

6

[quote=301437:@Norman Palardy]Do they actually store the data in a database ?
If so what kind ?
Poking around in a DB should be straight forward enough
If it’s something else thats going to be a lot harder for anyone without a license & copy to poke at to help with

Which means I’m out of the running for more advice[/quote]

Thanks Norm,
I was hoping someone here had tackled this before and could point me in the right direction.

Given there is extensive information on 242,477 unique chemical compounds in the library that needs to be searched for compound ID, I would assume it is a database… but it might not be.

I also read that there is a another twist … the libraries get converted to specific equipment vendor formats to use with their software, so the Library I got from my equipment vendor may not be in the same format as the standalone package.

  • Karen