RECETOX / RIAssigner

RIAssigner is a python tool for retention index (RI) computation for GC-MS data.
MIT License
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Add the option to remove retention indices before initializing them from the comment #120

Closed hechth closed 2 months ago

hechth commented 3 months ago

This function could be implemented in multiple ways:

Problem is, that RI values which don't represent actual values are not written by the package, so it is actually not possible to remove RI values with the package. This does not concern the pandas data. The current implementation of the write function of the MatchMSData class doesn't support writing the value if it is smaller 0.

If we want to allow resetting values etc., we should remove the RI key if the value is 0. The RI values for spectra where there is non numeric information stored is currently set to 0. So this means removing the key from the spectrum in the _assign_ri_values function.

TLDR