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michalsta / opentims

Open-source C++ and Python module for opening binary timsTOF data files.
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Support for recalibrated data #15

Open rickhelmus opened 2 years ago

rickhelmus commented 2 years ago

Hello,

First of all, many thanks for all the nice work put in this library! :-)

I was wondering if it would be possible to load data that was recalibrated? I noticed a comment it is not, but am curious as to why and if there are any workarounds.

Thanks, Rick

rickhelmus commented 1 year ago

So it seems it is possible with the DLL/lib from the latest Bruker SDK and using tims_open_v2() instead of tims_open(). According to the documentation, this should also allow pressure stabilization(?). Interestingly, it seems to always use re-calibrated data, regardless of what is passed to the recalibration parameter.

If wanted I could make a small PR, but this will break compatibility with previous SDK versions or perhaps an additional function parameter could be used to specify which tims_open() version should be used.

Thanks, Rick

qduez commented 1 year ago

Hello,

I am trying to load recalibrated data with opentims, and saw this issue raised by Rick. I tried to edit the files in the "opentims++" source code folder according to Rick's PR and reinstall the package. However, the "raw" calilbrated data were still loaded. Am I doing something wrong, or is there another way to load recalibrated data ?

Thanks for the help !