chromasurr.metrics module

Extract chromatographic performance metrics from CADET SimulationResults.

chromasurr.metrics.extract(sim, chromatogram_index=0)[source]

Compute FWHM, retention time, and number of theoretical plates.

Parameters:

  • sim (SimulationResults) – The results from Cadet().simulate(process).

  • chromatogram_index (int, optional) – Index of chromatogram to use (default is 0).

Returns:

  • peak_width (float) – Full width at half maximum (FWHM).

  • retention_time (float) – Time at peak maximum.

  • num_plates (float) – Theoretical number of plates (efficiency).

Raises:

ValueError – If chromatogram_index is out of bounds.