CADETProcess.fractionation.FractionationOptimizer.optimize_fractionation#

FractionationOptimizer.optimize_fractionation(simulation_results, purity_required, components=None, use_total_concentration_components=True, ranking=1, obj_fun=None, n_objectives=1, bad_metrics=0, minimize=True, allow_empty_fractions=True, ignore_failed=False, return_optimization_results=False, save_results=False)[source]#

Optimize the fractionation times with respect to purity constraints.

Parameters:

simulation_resultsSimulationResults: Results containing the chromatograms for fractionation.
purity_requiredfloat or array_like: Minimum required purity for components. If is float, the same value is assumed for all components.
componentslist: List of components to consider in the fractionation process.
rankinglist, 1 or None, optional: Weighting factors for individual components. If 1, the same value is assumed for all components. If None, no ranking is used and the problem is solved as multi-objective. The default is 1.
obj_funfunction, optional: Objective function used for OptimizationProblem. If COBYLA is used, must return single objective. If is None, the mass of all components is maximized.
n_objectivesint, optional: Number of objectives returned by obj_fun. The default is 1.
bad_metricsfloat or list of floats, optional: Values to be returned if evaluation of objective function failes. The default is 0.
minimizebool, optional: If True, the obj_fun is assumed to return a value that is to be minimized. The default it True.
allow_empty_fractions: bool, optional: If True, allow empty fractions. The default is True.
ignore_failedbool, optional: Ignore failed optimization and use initial values. The default is False.
return_optimization_resultsbool, optional: If True, return optimization results. Otherwise, return fractionation object. The default is False.
save_resultsbool, optional: If True, save optimization results. The default is False.

Returns:

Fractionator or OptimizationResults: The Fractionator object with optimized cut times or the OptimizationResults object.

Raises:

TypeError: If simulation_results is not an instance of SimulationResults.
CADETProcessError: If simulation_results do not contain chromatograms.
Warning: If purity requirements cannot be fulfilled.

CADETProcess.fractionation.FractionationOptimizer.optimize_fractionation

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CADETProcess.fractionation.FractionationOptimizer.optimize_fractionation#