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This upgrades the version of mzdata to 0.48.3, which includes more robust parsing of mzML metadata. Compared to the current version, this makes "invalid" values that aren't related to the integrity of spectra and signals warnings, not fatal errors.

It also attempts to make use of the ion mobility accessors that handle things other than timsTOF ion mobility measures. I saw you are handling some other non-standard names, but I don't recognize their origin.

I noticed that you use an unsigned integer type for charge state. In principle, that could lead to overflow when converting a signed integer to unsigned, so I also added an abs call prior to conversion to avoid catastrophic wrap around.

@ypriverol
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This should solve the following Issue CompOmics/ms2rescore#213

@RalfG RalfG self-requested a review March 31, 2025 10:27
@RalfG RalfG merged commit c332087 into CompOmics:main Mar 31, 2025
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3 participants