In the provided CADET Process example for bind and elute using the SMA model (figure below), what is the best way to combine the profiles for species A,B and C into a single “total concentration” output that is the additive combination of all 3 components.
For experimental data of more complex feedstocks (e.g. host cell proteins ) where I have multiple species but cannot measure the individual concentration only the additive effect of them all (e.g. a UV profile), I want to generate a simulation result that gives the “total concentration” profile of all my species combined which I can then be used as the object for optimisation against the raw experimental data, assuming the number of components is known.
Hey @Will_m32 and welcome to the forum!
The simplest thing you could to is to use the
It expects a solution object and allows you to specify flags such as
use_total_concentration (which sums up all components) and
components (a list of components you want to sum up).
In your example, this could look something like this:
from CADETProcess.solution import slice_solution
solution_new = slice_solution(simulation_results.solution.column.outlet, use_total_concentration=True, components=['A', 'B', 'C'])
Which produces the following figure:
Note that I excluded the
Salt component for the new solution object.
Also note that both the
Comparator, as well as the
Fractionator already support slicing so you can add the
components list and
use_total_concentration arguments in the corresponding methods.