angelolab / angelolab/maldi-tools

Library matching to more than one peak for an adduct

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enhancement
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Python
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Descrizione

The output of library matching sometimes matches more than one peak to an adduct.
![image](https://github.com/angelolab/maldi-tools/assets/138833572/b5dafd16-de11-4730-88b0-3152876b710e)
See above example, where glycan H6N6 matched to two peaks 2231.6257 and 2231.79307, and the latter has a much smaller mass error to the accurate mass of H6N6.

Would be great if a function could be added that checks for whether more than one peak is matched to an adduct, and if so, take the peak with a smaller mass error as the matched peak. Thanks!

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