Support for recalibrated data

[rickhelmus]

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]

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]

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 !

[michalsta]

Hi,

After we got permission to use the newer lib and some preparatory work this is now merged, in v1.1.0b1

You need to explicitly enable pressure compensation, like this:

from opentimspy import OpenTIMS, pressure_compensation_strategy

with OpenTIMS(data_path, pcs=pressure_compensation_strategy.PerFramePressureCompensation) as ot:
    ...

We're still discussing whether to keep the default behaviour being NoPressureCompensation (as it is now and for backward compatibility) or whether to enable it by default in 1.1.0.