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Messages - Ahmed Serag

1
MS-DIAL / Re: Problem with converting NIST library to MS-DIAL
Hi

>>I am really interested in converting the main library which  contains the EI GC-MS data.
For this, unfortunately, there is no way to convert mainlib to msp. NIST protects this actually.
When I was a master course student (8 years ago), Wiley 10, another very big EI-MS library provider could be converted to msp by lib2nist.

Hiroshi

Thanks Hiroshi for your reply. I have some updates. I manged to export 20000 compound from NIST into .msp format and then I used R package called  "webchem" to retrieve their retention indices and till now it is working.
Kind Regards
Ahmed
3
MS-DIAL / Re: Problem with converting NIST library to MS-DIAL
Hello Hiroshi and Biswapriya,

Thank you for your comments and contributions in the field. I tried your suggestions and it worked well for converting my NIST 08 MS/MS library into MSP using LIB2NIST. But I am really interested in converting the main library which  contains the EI GC-MS data. Unfortunately, I did not find any file for the mainlib to be converted. Also, I tried to export a selected spectrum from the ms search as Biswapriya suggested but it did not contain the retention index data and I think this approach can not be implemented for the whole library (batch export). Any ideas or tips to integrate the NIST GC-MS library (compiled EI-spectra with their retention indices)  with MS-DIAL.
Thanks a lot for your help.

Ahmed Serag, PhD
Assistant Professor
Department of Analytical Chemistry
Al-Azhar University School of Pharmacy