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[WIP] Edited FlashLFQ to include option for verbose peaks #785

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FlashLFQ now has the option to encode the entire isotopic envelope in the quantified peaks outputs

This is done using three new columns

Isotope Peak Intensity: Report the intensity of every isotope for every charge state
ex. - "[i0z2: 483938.28125, 2493913, 3555188, 3072931, 804185.4375, 141336.234375, 97940.609375, 147924.265625, 74724.625];[i1z2: 309911.4375, 1654543.625, 2229853, 2131625.75, 523685.3125, 121983.21875, 86103.21875, 36135.3828125, 23342.609375]"
Here, i0 refers to the first monoisotopic peak, and z2 indicates that it is charge state 2. Each intensity value is taken from a sequential MS1 scan. Information for each isotope is enclosed in brackets, different isotopes are delimited using a semi-colon

Isotope Peak m/z: Reports the exact m/z of every isotope peak for every charge state
IsotopePeakRTs: Reports the retention time of each MS1 scan in which an isotopic envelope was observed
peaks.xlsx

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codecov bot commented Jun 4, 2024

Codecov Report

Attention: Patch coverage is 92.47312% with 7 lines in your changes missing coverage. Please review.

Project coverage is 75.31%. Comparing base (cfc2f28) to head (0315587).

Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #785      +/-   ##
==========================================
+ Coverage   75.27%   75.31%   +0.04%     
==========================================
  Files         195      196       +1     
  Lines       30482    30569      +87     
  Branches     3059     3074      +15     
==========================================
+ Hits        22944    23024      +80     
- Misses       7024     7028       +4     
- Partials      514      517       +3     
Files Coverage Δ
mzLib/FlashLFQ/FlashLFQResults.cs 91.89% <100.00%> (+0.04%) ⬆️
mzLib/FlashLFQ/FlashLfqEngine.cs 88.29% <100.00%> (+0.08%) ⬆️
mzLib/FlashLFQ/ChromatographicPeak.cs 89.80% <95.91%> (+1.90%) ⬆️
mzLib/FlashLFQ/VerboseIsotopicEnvelope.cs 82.14% <82.14%> (ø)

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2 participants