pymzml / pymzML

pymzML - an interface between Python and mzML Mass spectrometry Files
https://pymzml.readthedocs.io/en/latest/
MIT License
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Return chromatogram as optional; include id_dict option #115

Closed StSchulze closed 5 years ago

StSchulze commented 5 years ago

Currently chromatograms are returned by default. Since they have different properties than specs, this can cause problems in the downstream processing. Therefore, a flag was added to return chromatograms only if 'skip_chromatogram' is False (default True ... could also be the other way around). ALso, 'spectrum._set_params_from_reference_group' was removed for chromatograms, since they don't have the _set_params_from_reference_group attribute.

Furthermore, the id_dict property for specs was included (from the branch id_dict introduced by @MKoesters ) to allow for an easy parsing of .mzML files converted from .wiff files.