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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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Compute FWHM from Merged EIC of full peak group, avoid sample-specific issues #750

Open PMSeitzer opened 4 hours ago

PMSeitzer commented 4 hours ago
quant_inconsistency_v2 EIC_FWHM

What should the FWHM of this peak be? Currently, EIC:getPeakPositionsD() can't calculate either the rtminFWHM or rtmaxFWHM, just setting them both to 0. Downstream, trying to quantify on these values leads to reextracted area of 0.

Need to decide if it's more sensible to leave this as 0 (e.g., cannot be calculated), or try to actually calculate something here.

Discovered as a part of https://github.com/calico/mass_spec/issues/1447

PMSeitzer commented 4 hours ago

The cleaned solution is probably just to leave everything as it is, an implement a new approach, using the FWHM calculated from the overall merged EIC peaks, instead of the individual peaks. These values can probably even be re-calculated. --> new RT Extraction approach