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Q value threshold adjustment and bug fix #2426

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trishorts
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@trishorts trishorts commented Oct 15, 2024

This PR changes the threshold used for using the more stringent and correct q-value calculation (D+1)/T to a total of 1000 PSMs. Below that level we use D/T. This will help with top-down files that contain fewer PTMs. It is hoped that in the future, we can eliminate this threshold and use one threshold for all. Some PRs that might help would be paired target-decoy and decoy on the fly using 10X decoys.

An threshold override was also added to FdrAnalysisEngine that enables it to compute PEP when desired for lists of PSMs <1000 used "Reflection"

For reference on the equation please see:

J Proteome Res. 2022 Oct 7;21(10):2412-2420. doi: 10.1021/acs.jproteome.2c00282. Epub 2022 Sep 27.
https://pubmed.ncbi.nlm.nih.gov/36166314/

Traditional Q-Value (D/T) for PSM Count < 1000
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codecov bot commented Oct 16, 2024

Codecov Report

Attention: Patch coverage is 81.81818% with 4 lines in your changes missing coverage. Please review.

Project coverage is 93.69%. Comparing base (b98cfad) to head (ca4fdc5).
Report is 1 commits behind head on master.

Files with missing lines Patch % Lines
...pheus/EngineLayer/FdrAnalysis/FdrAnalysisEngine.cs 78.94% 0 Missing and 4 partials ⚠️
Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##           master    #2426      +/-   ##
==========================================
- Coverage   93.73%   93.69%   -0.04%     
==========================================
  Files         141      141              
  Lines       21873    21883      +10     
  Branches     2998     3001       +3     
==========================================
+ Hits        20502    20504       +2     
- Misses        922      927       +5     
- Partials      449      452       +3     
Files with missing lines Coverage Δ
...pheus/TaskLayer/CalibrationTask/CalibrationTask.cs 89.77% <100.00%> (ø)
...pheus/EngineLayer/FdrAnalysis/FdrAnalysisEngine.cs 92.16% <78.94%> (-5.42%) ⬇️

... and 1 file with indirect coverage changes

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@Alexander-Sol Alexander-Sol left a comment

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the QvalueThresholdOverride property and associated field are a little wonky, I suggest changing it to a property with public get; private set;, then changing it in the relevant tests using reflection. Also, add the non-parallelizable tags

nbollis
nbollis previously approved these changes Oct 30, 2024
elaboy
elaboy previously approved these changes Nov 4, 2024
@trishorts trishorts dismissed stale reviews from nbollis and elaboy via 70705b4 November 4, 2024 19:25
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@Alexander-Sol Alexander-Sol left a comment

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Looks good

@nbollis nbollis merged commit 97d1761 into smith-chem-wisc:master Nov 7, 2024
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4 participants