Possible to extract hit mass spec from NIST to blob table?

Ask or learn about how to use the software or troubleshoot problems
Post Reply
sundberg
Posts: 6
Joined: February 27th, 2017, 5:03 am

Possible to extract hit mass spec from NIST to blob table?

Post by sundberg » October 25th, 2019, 5:03 am

I'm working on some external data mining scripts for GCxGC data, and wonder if it's possible to extract more information from the NIST library than the blob table shows? Ideally I would like to have the library hit mass spectra in string format. Would also be interesting to have access to the InChiKey.

Thanks!

qtao
Posts: 149
Joined: October 7th, 2011, 10:16 am

Re: Possible to extract hit mass spec from NIST to blob table?

Post by qtao » October 25th, 2019, 9:04 am

No, hit spectra are not directly available. When viewing a blob spectrum, the software retrieves the hit spectra from NIST library on the fly. It could be done by a custom plugin, or searching NIST MS Search program again in your own program. Both are time-expensive operations. The plugin would be faster because the software has a direct interface to NIST library.

The InChiKey is not retrieved by the software right now. It is on our TODO list. We have an implementation, but haven't completed the testing yet.

sundberg
Posts: 6
Joined: February 27th, 2017, 5:03 am

Re: Possible to extract hit mass spec from NIST to blob table?

Post by sundberg » October 31st, 2019, 8:15 am

Thanks for the reply,
Is there some sort of documentation on how to access NIST from a custom plugin?
I've tried to call nistms$.exe from my data processing script before, but the only result I can obtain from the resulting SRCRESLT.TXT is ;
Hit 1 : <<(1S,14S)-Bicyclo[12.10.0]-3,6,9,12,15,18,21,24-octaoxatetracosane>>;<<C16H30O8>>; MF: 681; RMF: 794; Prob: 22.60; CAS:136982-93-9; Mw: 350; Lib: <<mainlib>>; Id: 41672.

So it does not include the library MS either... Read the NIST manual multiple times, but cannot figure out how to get that informtaion. The search seems to generaty a lot of files, but all are binary. :)

cheble
Posts: 7
Joined: June 12th, 2013, 10:43 am

Re: Possible to extract hit mass spec from NIST to blob table?

Post by cheble » October 31st, 2019, 1:58 pm

Hello sundberg. I don't know of any way to get the library spectrum nor InChiKey from NIST via the nistms$.exe command line options. In the GC Image software we get the blob hitlist library spectra on the fly as qtao said. This is done through a private NIST MS dll interface in the software.

If you contact us directly, we may be able to create a custom plugin for you that fits your needs.

Post Reply