Make inv_ion_mobility a spectra variable and drop empty spectra

rformassspectrometry / MsBackendTimsTof

Spectra backend supporting TimsTOF data files using the opentimsr package.

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Closed jorainer closed 2 years ago

jorainer commented 2 years ago

This PR:

makes inv_ion_mobility a spectra variable (issue #13 ) returned by either spectraData or be$inv_ion_mobility. In addition it can still be retrieved with peaksData(be, "inv_ion_mobility") which will however return one value for each peak.
drop empty spectra at backendInitialize.

jorainer commented 2 years ago

Thanks for the quick review Andrea! I will merge and test the parallel vs for loop version next.