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Access NIST library from R or similar

Does anyone know if there is a way to direct access to the data in the NIST library? I would like to automate some things in R but the NIST library seems to be in some binary format.
Have someone done something similar?
Any hints?
Blog: stanstrup.github.io

Re: Access NIST library from R or similar

Reply #1
Hello Jan,
There is a way to get data out, but it isn't trivial.  NIST provides .dll packages which can be used for third party software integration.  They are available by request from NIST, and are the tools that companies like Waters and Agilent and Thermo incorporate spectral searching of the NIST library into their software.  We used it when we build RAMSearch.  Unfortunately, I did not write that code and I do not know the details of how difficult it is to incorporate.  I do know that the people that did write the code complained about it...  Big caveat - NIST DOES NOT SUPPORT THIS CODE!  They know it works, but they are not going to provide much in the way of advice as to how to use them.  I think that they are also not freely distributable, but I cannot be certain that is the case. 

Corey

Re: Access NIST library from R or similar

Reply #2
Thanks Corey.

I will try to contact NIST and see what they can provide.


Cheers,
Jan.
Blog: stanstrup.github.io

Re: Access NIST library from R or similar

Reply #3
I would like to know what all are the libraries should I consider for GCMS analysis. I cannot procure commercial library so I would like to know what all list of libraries I can use for compiling into one .msp file. Below here there is a some information regarding the list and method of compiling the library. But I would like to know if we need more than this.

Biswapriya Misra 2019. Steps for Building an Open Source EI-MS Mass Spectral Library for GC-MS -based Metabolomics. protocols.io
https://dx.doi.org/10.17504/protocols.io.8txhwpn



Hello Jan,
There is a way to get data out, but it isn't trivial.  NIST provides .dll packages which can be used for third party software integration.  They are available by request from NIST, and are the tools that companies like Waters and Agilent and Thermo incorporate spectral searching of the NIST library into their software.  We used it when we build RAMSearch.  Unfortunately, I did not write that code and I do not know the details of how difficult it is to incorporate.  I do know that the people that did write the code complained about it...  Big caveat - NIST DOES NOT SUPPORT THIS CODE!  They know it works, but they are not going to provide much in the way of advice as to how to use them.  I think that they are also not freely distributable, but I cannot be certain that is the case. 

Corey
Thanks Corey.

I will try to contact NIST and see what they can provide.


Cheers,
Jan.

Warm regards,
Sisu