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MassBank / MassBank-web

The web server application and directly connected components for a MassBank web server
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Develop a spectral match based results view #114

Open tsufz opened 6 years ago

tsufz commented 6 years ago

We definitely need to reinstate the proper search function and I agree it’s a separate issue. However, the quick search functionality offers two chances. (1) by allowing retrieval by InChIKey we allow retrieval of all spectra for a given compound so one can assess the best matching spectrum for a given compound (current approach in one of the MetFrag searches). (2) There is the possibility to do a SPLASH-related similarity search with the quick search option too, similar to InChIKey first block vs entire key, via the first two or three blocks of the SPLASH. splash10-0g4j (top peaks) and splash10-0g4j-6900000000 (top peaks and histogram) vs splash10-0g4j-6900000000-b43d1386f51d229ee0f4 (exact match). This shouldn’t replace the option for a user to enter a spectrum and get search results back, but could/should be additional features.

In relation with #113 and #111, results based on spectral matching rather than on meta data is usefull in order to select the spectra with the best fit.

Treutler commented 6 years ago

Consider implementing a head-to-head visualization of two spectra in SpeckTackle in the spectral match based results view