kutukvpavel / drifts-helper

A small helper for integration of multiple spectra regions in TR-DRIFTS spectra series

drifts-helper

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 named spectra, 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 a spectra subfolder, 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.