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mwang87 / MetabolomicsSpectrumResolver

Metabolomics Spectrum Resolver/Displayer
https://metabolomics-usi.ucsd.edu/
MIT License
9 stars 1 forks source link

Upload user spectra? #137

Open schymane opened 3 years ago

schymane commented 3 years ago

This might be beyond the scope ... but will you be able to add options for people to upload spectrum 1 and spectrum 2 (or only one of the two) to make their own comparisons? This would be super useful for many people, especially since you report similarity. Example: two spectra from independent libraries not integrated yet ... or one measured spectrum vs one of the libraries you already have integrated ... or one measured spectrum vs a spectrum from an internal library? (I would like to tag this as "enhancement" but don't seem to have the ability to do so). Thanks again for your efforts with this ;-)

bittremieux commented 3 years ago

Imo this isn't really part of our scope. The main functionality is retrieving (and visualizing) spectra from public resources, comparing spectra in a mirror plot is mostly just a nice bonus. Also considering that there are so many different options for preprocessing and transformations prior to spectral matching, there will always be situations where some default similarity is insufficient.

What do you think @mwang87?

mwang87 commented 3 years ago

I broadly agree with @bittremieux. I think it would be better for the system to draw data from external resources.

I'm just curious, do you envision these individuals will have data sitting on their own computers rather than have uploaded for analysis in GNPS, MassIVE, Metabolights, Massbank, MS2LDA?

If there are other cloud platforms, we could pull data from there.