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Quant Project (WIP)#1000

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Alexander-Sol wants to merge 58 commits into
smith-chem-wisc:masterfrom
Alexander-Sol:QuantProject
Open

Quant Project (WIP)#1000
Alexander-Sol wants to merge 58 commits into
smith-chem-wisc:masterfrom
Alexander-Sol:QuantProject

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@Alexander-Sol

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This PR builds off of Shortreeds PR #993 . First step in addressing Issue #996

@codecov

codecov Bot commented Dec 18, 2025

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Codecov Report

❌ Patch coverage is 79.27107% with 182 lines in your changes missing coverage. Please review.
✅ Project coverage is 81.16%. Comparing base (f3c45fa) to head (42321a4).

⚠️ Current head 42321a4 differs from pull request most recent head 3be08af

Please upload reports for the commit 3be08af to get more accurate results.

Files with missing lines Patch % Lines
mzLib/Quantification/QuantificationEngine.cs 0.00% 87 Missing ⚠️
mzLib/Quantification/QuantMatrix.cs 55.17% 23 Missing and 3 partials ⚠️
mzLib/Omics/BioPolymerGroup/BioPolymerGroup.cs 95.52% 7 Missing and 15 partials ⚠️
mzLib/Quantification/Interfaces/IRollUpStrategy.cs 0.00% 11 Missing ⚠️
...cation/Strategies/Normalization/NoNormalization.cs 0.00% 10 Missing ⚠️
...zLib/Quantification/Strategies/RollUp/SumRollUp.cs 75.00% 7 Missing and 2 partials ⚠️
mzLib/Quantification/QuantificationParameters.cs 0.00% 6 Missing ⚠️
mzLib/Quantification/QuantificationWriter.cs 0.00% 6 Missing ⚠️
...tification/Strategies/RollUp/RollUpStrategyBase.cs 87.50% 2 Missing and 1 partial ⚠️
mzLib/Quantification/QuantificationResults.cs 0.00% 2 Missing ⚠️
Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##           master    #1000      +/-   ##
==========================================
- Coverage   81.20%   81.16%   -0.05%     
==========================================
  Files         279      291      +12     
  Lines       39563    40436     +873     
  Branches     4363     4500     +137     
==========================================
+ Hits        32128    32819     +691     
- Misses       6668     6829     +161     
- Partials      767      788      +21     
Files with missing lines Coverage Δ
...etry/ExperimentalDesign/IsobaricQuantSampleInfo.cs 96.55% <ø> (ø)
mzLib/MassSpectrometry/SpectraFileInfo.cs 95.94% <100.00%> (ø)
mzLib/Omics/BaseSpectralMatch.cs 100.00% <100.00%> (ø)
mzLib/Omics/BioPolymerGroup/IBioPolymerGroup.cs 100.00% <100.00%> (ø)
mzLib/Quantification/QuantificationResults.cs 0.00% <0.00%> (ø)
...tification/Strategies/RollUp/RollUpStrategyBase.cs 87.50% <87.50%> (ø)
mzLib/Quantification/QuantificationParameters.cs 0.00% <0.00%> (ø)
mzLib/Quantification/QuantificationWriter.cs 0.00% <0.00%> (ø)
...zLib/Quantification/Strategies/RollUp/SumRollUp.cs 75.00% <75.00%> (ø)
...cation/Strategies/Normalization/NoNormalization.cs 0.00% <0.00%> (ø)
... and 4 more
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It may be worth moving some of the static Experimental Design methods out of metamorpheus and into mzlib as either static funcctions or interface members.

/// <summary>
/// This will need to be implemented or changed or relocated later. Right now it's just a placeholder.
/// </summary>
public static class QuantificationWriter

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If writing require unique functions, you could possibly do this as an interface and an abstract factory. That way the engine constructor calls a writer factor, passes in quant parameters, and receives either the TMT writer or the LFQ writer.


// 3) Normalize peptide matrix
var peptideMatrixNorm = NormalizationStrategy.NormalizePeptideIntensities(peptideMatrixRaw, ModifiedBioPolymers);

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Will you need to switch between quant types here at all? Or is everything the same and handled by the strategies?

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3 participants