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rformassspectrometry / MsBackendTimsTof

Spectra backend supporting TimsTOF data files using the opentimsr package.
https://rformassspectrometry.github.io/MsBackendTimsTof/
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Check that data provided from backend is OK #13

Open jorainer opened 2 years ago

jorainer commented 2 years ago

Would be nice if you @chufz and @michaelwitting could have a look at the backend to see whether the data provided by the backend makes sense. Best to start with the vignette.

From the opentimsr package we get the inv_ion_mobility variable as a feature of each single MS peak, which does not seem to make much sense to me. Maybe that should be provided as a spectraVariable instead - but I've never worked wit TimsTOF data, so your input would be required here.

chufz commented 2 years ago

Hi, i just had a first quick look, i think inv_ion_mobility and retention_time seems more useful as a variable in the header of the Spectra, similar like CE

jorainer commented 2 years ago

Thanks! That's what I also thought - just strange that opentimsr returns the value that way. OK, I'll think of a way to get this as a spectraVariable instead.

jorainer commented 2 years ago

@chufz , can you please have another look if the backend would now be useful? ion mobility can be accessed as a spectra variable with sps$inv_ion_mobility (or using spectraData).