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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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Implement IsotopicEnvelopeAdjuster::condenseTheoreticalIsotopes() #688

Closed PMSeitzer closed 3 months ago

PMSeitzer commented 8 months ago

Make this available in the GUI

For this first version, try combining isotopes entirely on resolving power (not dataset-based).

The list of isotopes should automatically contain this combination.

Naming should be name_1 / name_2 - e.g., slash separator to combine existing names. Existing names in theoretical m/z order.

PMSeitzer commented 8 months ago

Trying out a data-based isotopic correction instead of theoretical adjustment #691

PMSeitzer commented 3 months ago

Prefer data-specific correction #691