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Topic: Selection of separate Spectral Library (.msp) Files in one Workflow possible? (Read 132 times) previous topic - next topic

Selection of separate Spectral Library (.msp) Files in one Workflow possible?

Hey,

I have a question regarding the creation & selection of MSMS spectral libraries in MS-DIAL.
Is it possible to select several distinct .msp files in one data processing workflow for annotation or is it necessary to have it as one msp-file?

The background of my question is that we are currently creating our Inhouse MSMS spectral library in MS-DIAL. Therefore, we already measured several hundred reference compounds with our LC-QTOF machine.

In general, we prefer to create our own separate msp-file.  However, are you able to select these library as well as the database package of MS-DIAL in one data processing workflow. Or would this mean you have to annotate every data set twice, one time with “our file” and one time with the “MS-DIAL file”?

Thank you.

Best regards
FalcoB

Re: Selection of separate Spectral Library (.msp) Files in one Workflow possible?

Reply #1
Hi FalcoB,

Absolutely you can merge  the in house .msp file and the open source spectral .msp files into  a single .msp file and use just one file for  your annotation purposes!

Follow steps something like this : Steps for Building an Open Source EI-MS Mass Spectral Library for GC-MS -based Metabolomics:https://www.protocols.io/view/steps-for-building-an-open-source-ei-ms-mass-spect-8txhwpn and get it done!

To differentiate between spectra that will be from your "in house" library vs the "OS" for say, "glucose", just "tag them  differently in the "NAME" field in the individual spectra in the .msp files:

NAME: Glucose_inhouse
NAME: Glucose



But if you need an automated R or Python based solution then check out here:http://www.metabolomics-forum.com/index.php?topic=1686.0
Hope it helps!

Thanks,
Biswa