Check why only larger than 0 RI values can be written to MSP files

RECETOX / RIAssigner

RIAssigner is a python tool for retention index (RI) computation for GC-MS data.

MIT License

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Check why only larger than 0 RI values can be written to MSP files #121

Closed hechth closed 5 months ago

hechth commented 5 months ago

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.