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one wide calibration to rule them all #2432

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trishorts
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@trishorts trishorts commented Oct 30, 2024

streamlined calibration tolerance. no longer start with narrow tolerance and move out. instead, start w/ wide tolerance. Two repeat calibrations are performed so long as the results stay the same or improved. When no calibration is performed, we write out a toml w/ optimized tolerances (new feature).
Minimum psms, ms1 points and ms2 points lowered by 20% to improve the number of files that get calibrated.
New precursor tolerances (3X inner quartile range)
New product tolerances (6X inner quartile range)
These tolerances yielded improved results in SOME files (but not always).
Original 4x tolerances are still used for those files that do not calibrate.

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codecov bot commented Oct 30, 2024

Codecov Report

Attention: Patch coverage is 88.88889% with 6 lines in your changes missing coverage. Please review.

Project coverage is 93.64%. Comparing base (97d1761) to head (2fc77a7).
Report is 1 commits behind head on master.

Files with missing lines Patch % Lines
...pheus/TaskLayer/CalibrationTask/CalibrationTask.cs 88.88% 3 Missing and 3 partials ⚠️
Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##           master    #2432      +/-   ##
==========================================
- Coverage   93.69%   93.64%   -0.05%     
==========================================
  Files         141      141              
  Lines       21883    21920      +37     
  Branches     3001     3004       +3     
==========================================
+ Hits        20504    20528      +24     
- Misses        927      935       +8     
- Partials      452      457       +5     
Files with missing lines Coverage Δ
...pheus/TaskLayer/CalibrationTask/CalibrationTask.cs 88.73% <88.88%> (-1.05%) ⬇️

... and 2 files with indirect coverage changes

elaboy
elaboy previously approved these changes Nov 4, 2024
@trishorts trishorts changed the title Soften calibration tolerance one wide calibration to rule them all Nov 8, 2024
@trishorts trishorts merged commit 5463646 into smith-chem-wisc:master Nov 8, 2024
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5 participants