A small helper for integration of multiple spectra regions in TR-DRIFTS spectra series
This app expects TR-DRIFTS data in multiple *.csv files in a directory. Files are sorted by name (descending) prior to processing.
It outputs integral intensity curves (*.csv) for specified spectrum regions and it also can batch-subtract one spectra from another.
Arguments:
-r --region: integration regions, example-r 1600,1700 2200,2300-d --diff: spectra difference (subtraction), expects spectra indices, example-d 0,2 24,65 50,60, first number is the spectrum to be subtracted, second one is the spectrum to subtract from ("subtract #0 from #2")-f --folder: specify a single folder to process files from. The folder can contain a subfolder namedspectra, in this case the subfolder will be selected for processing instead.-p --path: specify a path for recursive folder processing. Each folder inside specified directory will be processed. Again, each folder can have aspectrasubfolder, and it will be selected if found.-o --output: output file name. If not specified, container folder name (with operation type appended, e.g._int) will be used.-m --method: if this switch is passed, peak heights will be used instead of integration to compute intensity.
Note: baseline for integration or peak finding is assumed to be linear, and is computed using averaged endpoints of the interval. There is a parameter that controls the number of points outside the interval used to compute averaged enpoint heights, but there's no CLI for it yet. Default is 15 points on each side.