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[FEATURE] Assign peaks to database #24

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AlanRace opened this issue Jul 27, 2020 · 1 comment

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AlanRace commented Jul 27, 2020

Allow matching of accurate mass (with some tolerance) of a selected ion image (or peak) to database(s).

The parser must define which databases are appropriate for the style of data loaded
Must implement Database class which handles downloading of database (if necessary) as well as performing a query
Must allow selection of a tolerance (e.g. ppm) for narrowing down the results
Optionally allow matching against adducts and isotopes for improved confidence in assignment (scoring)

AlanRace added the enhancement label

AlanRace self-assigned this

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AlanRace commented Aug 3, 2020

From discussions with Kenny Robinson:

Deisotoping peaks for the assignments list
Isotope ratio to inform assignments
Ability to add in custom adducts, e.g Ag or Cs.
Ability to add in custom chemical formulae, e.g. deuterated compounds etc
Preview of peak for quality checking
Ion image preview for peak
Filter your assignment list by column, e.g. filtering out kingdom or by pathway

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