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Fixed bug which caused isofiltr to fail is some subsection of input has no isotope pairs #43

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merged 6 commits into from
Aug 15, 2024

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@hechth hechth commented Aug 12, 2024

During the isotope filtering, if there is a chunk where no pairs of matching isotopic and monoisotopic peaks are detected, the program currently fails.

This should not happen and if no pairs are found, just all peaks in that chunk should probably be considered as monoisotopic.
This bugfix introduces this functionality as well as additional test-cases with input data where this behaviour is observed.

@hechth hechth requested a review from zargham-ahmad August 13, 2024 06:15
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looks good to me!

@hechth hechth merged commit 79e56fc into master Aug 15, 2024
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