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Fix peaks option to remove non-monoisotopic peak groups #748

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PMSeitzer opened this issue Sep 12, 2024 · 3 comments
Open

Fix peaks option to remove non-monoisotopic peak groups #748

PMSeitzer opened this issue Sep 12, 2024 · 3 comments
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bug peakdetector specific to peakdetector

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@PMSeitzer
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In the Peaks dialog, there is an option to determine if a peakgroup is monoisotopic or not ( the "Require Monoisotopic" checkbox).

The algorithm is implemented in PeakGroup::isMonoisotopic() and Scan::isMonoisotopicPrecursor().

This appears to be completely broken, and needs to be reimplemented/revisited.

This was discovered from #746, and the option has been disabled/removed from the dialog.

@PMSeitzer PMSeitzer self-assigned this Sep 12, 2024
@PMSeitzer
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From Neg_standards_yeast_background_30_yeast_07.mzXML:

mono_precursor putative_non_mono

@PMSeitzer
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Clearly, these two peaks are not isotopes of one another (note the shift in RT).

@PMSeitzer
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Once the option is fixed, it would be good to add this option to peakdetector

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Labels
bug peakdetector specific to peakdetector
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