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rformassspectrometry / CompoundDb

Creating and using (chemical) compound databases
https://rformassspectrometry.github.io/CompoundDb/index.html
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Check msPurity #36

Open jorainer opened 5 years ago

jorainer commented 5 years ago

Check overlaps/redundancy with the msPurity Bioconductor package: https://bioconductor.org/packages/3.9/bioc/html/msPurity.html

lgatto commented 5 years ago

Features like ms purity, or, more specifically, purify/signal to noise or one peak or a region are also of interest to me. If there are new/specific features/functions we need, if might be useful have them in MSnbase or even another dedicated package.

jorainer commented 5 years ago

Yup. Agree. My idea was CompoundDb serves as sort of database backend (with data from Massbank, HMDB etc) and spectra processing/comparison functions needed being added to MSnbase.