ElucidataInc / ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.
https://resources.elucidata.io/elmaven/
GNU General Public License v2.0
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[Fix] Adjusted m/z ignoring global charge #1360

Closed saifulbkhan closed 3 years ago

saifulbkhan commented 3 years ago

When we moved to calculating masses purely using adducts attached to compounds (which is always true for non-isotopes), the global charge stopped affecting the expected m/z values for compounds with formulas or neutral masses. This issue has been resolved.

codecov-io commented 3 years ago

Codecov Report

Merging #1360 (a74131d) into develop (6325183) will decrease coverage by 0.89%. The diff coverage is 48.91%.

@@             Coverage Diff             @@
##           develop    #1360      +/-   ##
===========================================
- Coverage    45.45%   44.55%   -0.90%     
===========================================
  Files           58       42      -16     
  Lines         9889     6513    -3376     
===========================================
- Hits          4495     2902    -1593     
+ Misses        5394     3611    -1783     
Impacted Files Coverage Δ
src/core/libmaven/EIC.h 75.00% <ø> (ø)
src/core/libmaven/Fragment.cpp 11.01% <0.00%> (ø)
src/core/libmaven/Peak.h 40.00% <0.00%> (ø)
src/core/libmaven/PeakGroup.h 42.10% <ø> (-19.44%) :arrow_down:
src/core/libmaven/classifier.cpp 1.35% <ø> (ø)
src/core/libmaven/classifierNeuralNet.cpp 54.08% <ø> (-0.09%) :arrow_down:
src/core/libmaven/datastructures/adduct.cpp 53.57% <ø> (+7.27%) :arrow_up:
src/core/libmaven/datastructures/isotope.cpp 52.63% <ø> (ø)
src/core/libmaven/datastructures/isotope.h 100.00% <ø> (ø)
src/core/libmaven/datastructures/mzSlice.cpp 64.10% <ø> (-17.72%) :arrow_down:
... and 46 more