I just came into contact with CADET-Process a few days ago and was able to install and run some examples.
I have a setup where I run a reversed-phase analytical chromatography. With this I can know how my sample looks like.
Using the obtained retention time of the target, an empirical scaling-up model calculates a gradient for the preparative scale. This doesn’t work all the time because of the non-linear effects.
My idea is to use CADET to run a test preparative injection and then run simulations to optimise the separation conditions.
However I have never worked with this before, so I don’t know how to start.
I am aware I need to:
1- Run the dextran injection to get the column parameters
2- Select an adsorption isotherm and fit parameters
3- Run simulations to optimise the separations
My questions are:
Are there any other steps to run these simulations?
How do I select an appropriate isotherm and what experiments do I need to run to fit these parameters?
I saw that all experiments require concentration vs time, however the instrument outputs are in absorbance vs time. How you usually convert to the appropriate units?
Great to hear you’re getting started with CADET-Process! The general steps you’ve outlined are correct, though still high-level.
Regarding the choice of isotherm, this depends on your specific experimental setup and the adsorption behavior of your components. CADET itself doesn’t determine the isotherm for you—you’ll need to select an appropriate model based on your system. More details on available isotherms can be found in the CADET-Core documentation.
Converting absorbance to concentration usually requires a calibration experiment. Someone in your lab can likely help you determine the extinction coefficient for your compound.
Until these process-specific decisions are made and the necessary data is gathered on your end, I am afraid there is not much we can do to support implementing your setup into CADET-Process.
If you’re interested in learning more about applying CADET-Process to specific setups and getting hands-on guidance, you could consider joining the next CADET Workshop! It’s a great opportunity to deepen your understanding and ask questions directly.
I would also like to mention the CADET Office hours, where you can always swing by if you find yourself stuck while implementing CADET.