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Topic: MSP (Read 150 times) previous topic - next topic

MSP

thanks to the developers to make our work easier and more efficient.
I have three questions about spectral library management.
1) on the site (http://prime.psc.riken.jp/compms/msdial/main.html#MSP) there are the new databases, Last edited in Aug.14th, 2020. If I try to open, for example, "All public MS/MS (12,879 unique compounds) MS/MS Negative 36,848 records" in MS-Lima I get a long line of errors. why?
2) Wouldn't it be very useful and simpler if MSDIAL could integrate the search on different MSP files at the same time, without having to do any merging of the different db? Keeping the public MSP file fixed, downloadable from prime.psc.riken.jp, I could integrate it with small, new, and customized libraries!
3) in case I want to merge two MSPs what is the procedure?
thanks for your work
Andrea

Re: MSP

Reply #1
1) these are not "errors" - these are warnings about the MSP file contents. different chemical formulas for same compound, different endings of inchikeys, RT differences - it is for your information. decide for your self how you deal with it - you can simply ignore or spends days for curation. and what else do you expect when tens of thousands of records are pooled from different sources?
2) and 3) copy-paste the msp library of your needs/dreams and save as text file with .msp ending ;) (I recommend notepad++ for such task)

Re: MSP

Reply #2
thank you very much