how to import massbank spectra into CompoundDiscoverer mzValut?

[ynliu62]

Dear all, I know nothing about coding. I am trying to import the massbank spectra data into the Thermo Fisher CompoundDiscoverer mzValut. However, I have no idea what to do with the downloaded files before "importing". I do not actually know whether should I downloaded all the files or only one of the 5 uploaded there. Could anyone help? or if not by using the database via the CompoundDiscoverer, how could i use the spectra data offline? what do i do with the downloaded files?

[tsufz]

Dear @ynliu62, IMHO, mzVault can import MassBank record files. You may download the zipped files and extract it to your computer. The second option might be to use the msp file. The msp is the text NIST format, and it should be possible to use it like a NIST library.

I hope this answers your question.

Best wishes,
Tobias

[sneumann]

Hi @ynliu62 once you succeed, could you pass some stepwise instructions and screenshots that we can add to the user documentation ? Thanks, Steffen

[ynliu62]

Thanks@tsufz I get it down! As he said, just simply download the zipped files and extract it to your computer. The spectral files produced by different contributors were stored in different folders in the .txt form. Open mzVault, click import, select the spectral files you'd like to use, and then select the destination folder --which is the folder in Compound Discoverer used to store all database files, the path in my computer is C:\ProgramData\Thermo\Compound Discoverer 3.2\ServerFiles (took quite a while for me to find it). Click "OK", you'll see the spectral is importing... All set!

[tsufz]

@ynliu62 Thanks a lot for your feedback. Great that the import was rather easy. I will write a short notice in the documentation.

[meowcat]

Hi, cf #181 this would provide a readymade mzVault db where compounds are collapsed (i.e. one compound entry per InChIKey, not one compound entry per spectrum).