OpenMS / pyopenms-docs

pyOpenMS readthedocs documentation, additional utilities, addons, scripts, and examples.
https://pyopenms.readthedocs.io
Other
46 stars 56 forks source link

Documentation about Ionic mobility #404

Open PierreSnell opened 1 year ago

PierreSnell commented 1 year ago

When reading the documentation, I couldn't find anything about Ionic Mobility.

I got mzML data that I would like to load but the "classic/documentation" approach:

from pyopenms import MSExperiment, MzMLFile

exp: MSExperiment = MSExperiment()
mz_loader = MzMLFile()
mz_loader.load(str("/my/file/with/ims/file_hdmse.mzML"), exp)
exp.get_df(long=True)

Which is weird because it gives me the same rt and mass meaning that ionic mobility is here I just miss the column.

    RT      |   mz      | inty
0  8.615000 | 49.977417 | 0.0
1  8.615000 | 49.977417 | 0.0

only gives me rt, m/z and intensity (without the ionic mobility).

Looking at the get_df function, we would need to add a column for ionic mobility.

However, I couldn't find any getMobility like/related function from the docs...

Thanks in advance for any help, Have a great day

jpfeuffer commented 1 year ago

See my comment in https://github.com/OpenMS/OpenMS/issues/4842

We can keep that issue open for a doc sprint. If you want you can edit the docs once you figured out how to do it reliably.

The functions are available in the API docs (though pretty much undocumented) but no doc section exist.

timosachsenberg commented 9 months ago

@jcharkow: can you add some documentation?