fix imputation bug on single peak mass traces

[timosachsenberg]

Description

Might fix: #5678

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[jpfeuffer]

To be honest, after looking into the code, I am not sure if this will solve the problem:

OpenMS/src/openms/source/ANALYSIS/OPENSWATH/PeakPickerMRM.cpp

Line 54 in 2c5d584

defaults_.setValue("peak_width", -1.0, "Force a certain minimal peak_width on the data (e.g. extend the peak at least by this amount on both sides) in seconds. -1 turns this feature off.");

It does not stop the picking or invalidates the transition group. It just makes sure that it at least picks up a peaks in a certain range around the "center" peak.

OpenMS/src/openms/source/ANALYSIS/OPENSWATH/PeakPickerMRM.cpp

Line 200 in 2c5d584

|| (peak_width_ > 0.0 && std::fabs(chromatogram[min_i - k].getRT() - central_peak_rt) < peak_width_))

Did you check this?

[timosachsenberg]

I made the change based on @hroest comment:
Also currently MRMTransitionGroupFinder::createMRMFeature uses a min_peak_width_ so in principle this can be prevent there by setting this to non-zero

[jpfeuffer]

Ah sorry, didnt check the header. There is another usage of the member:
https://github.com/OpenMS/OpenMS/blob/develop/src/openms/include/OpenMS/ANALYSIS/OPENSWATH/MRMTransitionGroupPicker.h#L277

Ok should be fine

[timosachsenberg]

ok thanks for checking.
Maybe one could even be stricter using the information here:
https://github.com/OpenMS/OpenMS/blob/develop/src/openms/include/OpenMS/ANALYSIS/OPENSWATH/MRMTransitionGroupPicker.h#L237-L238
to check if we have e.g. at least 3 non-zero peaks in the chromatogram - or similar