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eugenemel / maven

Maven GUI: Metabolomics Analysis and Visualization Engine
https://github.com/eugenemel/maven/releases
GNU General Public License v3.0
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Natural Abundance Correction revisit #656

Closed PMSeitzer closed 9 months ago

PMSeitzer commented 1 year ago

Revisit the natural abundance correction implemented in MAVEN, compare to existing approaches (like IsoCorrectR).

PMSeitzer commented 10 months ago

MainWindow::isotopeC13Correct() should also be revisited.

PMSeitzer commented 9 months ago

Note the existence of mzUtils::naturalAbundanceCorrection(int nC, std::vector<double>& M), as well as float naturalAbundanceError = abs(observedAbundance-expectedAbundance)/expectedAbundance*100.0f; in the original maven one computation.

PMSeitzer commented 9 months ago

Calculation looks reasonable - after some work, finally understand how to isotopic values are working. Key is MassCalculator::getNaturalAbundanceCorrectedQuantValue(), which will be used downstream.