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Add m/z shift option #24

Merged
merged 3 commits into from
Nov 1, 2024
Merged

Add m/z shift option #24

merged 3 commits into from
Nov 1, 2024

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ajmaurais
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New params.msconvert.mz_shift_ppm option

  • Add an option in MSCONVERT to shift all m/z values in mzML file by by n ppm. This is a useful option if the mass calibration of the files have to be adjusted.
  • Because there is an additional msconvert parameter the path of the storeDir was also adjusted to avoid collisions between different combinations of parameters.
  • Instead of using a new sub-directory for each parameter the storeDir path is now based off a hash combining the string of the msconvert command and the proteowizard docker container. There will be a unique storeDir path for each combination of msconvert parameters and versions of the proteowizard docker container.

Bug fix

  • Add a flag in SKYLINE_RUN_REPORTS to override existing reports in the template document if they conflict with the names of new reports being added in the .skyr file. Without the --report-conflict-resolution=overwrite option, if someone were using a custom template document and the report names conflict they will get an error.

@mriffle mriffle merged commit 32b7b00 into mriffle:main Nov 1, 2024
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@ajmaurais ajmaurais deleted the mz_shift branch November 1, 2024 17:56
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2 participants