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improve export -->import consistency #579

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florian-huber opened this issue Nov 23, 2023 · 1 comment
Open

improve export -->import consistency #579

florian-huber opened this issue Nov 23, 2023 · 1 comment

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@florian-huber
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We should check if we can export data to a file and import it again without larger losses.
Currently, of I export spectra to mgf files and load them again, parent_mass entries will become a string.
This is not ideal, because it inhibits things like:

  • save partly-processed data as mgf.
  • start again from this data and run further cleaning steps

This will often fail, for instance if I first run default cleaning steps and later want to run REQUIRE_COMPLETE_ANNOTAION, this will fail in require_parent_mass_match_smiles, where the line mass_difference = parent_mass - smiles_mass won't work anymore.

@florian-huber
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florian-huber commented Nov 23, 2023

The question here is:

  • should such type handling be part of the importing functions
  • or should it be in Metadata (where we now already have this for a few fields?

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