x3cflux.compute_ed_criteria

class x3cflux.compute_ed_criteria(simulator, free_parameters: ndarray, substrate_mixtures: List[List[ConstantSubstrate]], criterion: str | Callable = 'D', batch_size: int = 1)

Compute experimental design statistics on a grid of tracer mixtures, potentially from different substrates.

Parameters:

• simulator – Simulator for labeling experiments (supports only one configuration)

• free_parameters – A vector of valid free parameters.

• substrate_mixtures – Grid of mixed tracer species, generated by compute_mixture_samples.

• criterion – Criterion to be computed upon the Fisher information matrix (FIM), either as string (supported: “D”, “A”, “C” and “E”). Alternatively, a custom function can be specified taking the jacobian of the measurements and standard deviations.

• batch_size – Number of mixtures for which criteria are computed simultaneously. The actual batch size used might slightly deviate if batch_size does not divide num_ticks.

Returns:

List of tuples that associates fractional content of all mixture components (according to the specified order) with the criteria values.