araskind / MRC2Toolbox

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Set up default MSMS library match re-assignment (entropy score) #11

Open Brady-Anderson opened 2 years ago

Brady-Anderson commented 2 years ago

When reassigning the default library match, it looks like for those features that have the exact same "Score", the top "EScore" feature is not properly being assigned. Everywhere else it looks ok I think.

Bad:

Screen Shot 2022-07-26 at 12 17 12 PM

Good:

Screen Shot 2022-07-26 at 12 16 54 PM
Brady-Anderson commented 2 years ago

Hey Sasha, I found a new issue with the reassignment of IDs when using entropy score and preferred match type.

When using "Set up default MSMS library match re-assignment" and "Prefer normal hits (consider parent M/Z)" selected, it only works if "Use entropy-based score as a quality measure" is unchecked. When that box is checked, if an "InSource" search has a higher entropy score it will be the selected identification. Since it works without the entropy box selected, I'm guessing this code just hasn't been written fully yet for this operation?

An example feature to look at in the dataset "MetIDTracker_2022_0708_HILIC_Fractions_Pos" is "UNK_120.0807_13.181". Ideally with the entropy box checked and preferring regular match type hits over in source hits, I'd expect 2-(14-Methylpentadecanoylamino)-3-phenylpropanoic acid to be the selected ID, but now it is showing the in source hit of N-(3,5-dibromo-4-hydroxyphenyl)benzamide.

Brady-Anderson commented 2 years ago

Another thought came to me that may be useful, when performing a feature search on a project ("IDTracker database search setup") could we add in a filter (similar to only identified features vs all features) to pull only database matches of a specific match type?