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524D / compareMS2

Compare samples by MS2 spectra
MIT License
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Add 1-to-N and N-to-1 run modes #50

Open magnuspalmblad opened 1 year ago

magnuspalmblad commented 1 year ago

As a way to run compareMS2 for species/tissue ID or quality control analysis, it would be useful to have 1-to-N and N-to-1 run modes, where the user selects a directory of files and a single file, where all files in the directory are compared against the single file. If the latter is also in the directory, the self-comparison should not be made, as the answer is already known.

magnuspalmblad commented 1 month ago

Maybe one could bundle reference data with the compareMS2 utility in a Docker container to mimic the spectra2species server? Or just provide everything together in a zip file?

magnuspalmblad commented 1 month ago

Or build in functionality in compareMS2 to retrieve reference data. We could maintain a directory of reference data sets (defined collections, e.g. for pathogens, cell lines, fish species, cats or whatever) that compareMS2 can then download in the correct format and place in the correct location for compareMS2 to find them?