Isotopic Correction incorrect

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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Isotopic Correction incorrect #689

Closed PMSeitzer closed 7 months ago

PMSeitzer commented 8 months ago

Awaiting details from Bryan on this issue. Check with him before closing / filling this out

PMSeitzer commented 8 months ago

Also want the ability to only export selected peaks for isotopes subset. If no peaks are selected, export all peaks. This does not need a new option in the menu - just change the behavior of the existing Isotope Export option.

PMSeitzer commented 7 months ago

reproducible example: X0301, M003B, Malate and glutamate, 41 WT Veh NA injections 1, 2, and 3

only 13C isotopes

PMSeitzer commented 7 months ago

This may be an issue with the msp libraries, not with maven. The problem is probalby related to missing Exact Mass / Precursor m/z fields. Using 20230622-M003A.msp, the problem disappears:

Glutamate

Glutamate Uncorrected

Glutamate Corrected

Malate

Malate Uncorrected

Malate Corrected