Multi-State Steric Mass Action with CADET

This repository contains an example simulation of the elution of a monoclonal antibody (mAb) on the tentacle resin Fractogel EMD SO₃⁻ using CADET-Process and CADET-RDM. A General Rate Model (GRM) and a Multi-State Steric Mass Action binding model are used to simulate how the mAb in the mobile phase is able to bind to the stationary phase in two different states.

This example reproduces part of the case study from:

• "Multi-state steric mass action model and case study on complex high loading behavior of mAb on ion exchange tentacle resin" Diedrich J, Heymann W, Leweke S, et al. Journal of chromatography. A vol. 1525 (2017): 60-70 doi:10.1016/j.chroma.2017.09.039

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Authors

• Katharina Paul
• Ronald Jäpel
• Hannah Lanzrath

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Running the Example Simulation

1. Clone this repository.

2. Set up the environment using the environment.yml file.

3. Run the simulation:

   python main.py

The results will be stored in the src folder inside the output directory.

Note: Running cadet-rdm requires Git LFS, which needs to be installed separately.

• Ubuntu/Debian:

  sudo apt-get install git-lfs
  git lfs install

• macOS (with Homebrew):

  brew install git-lfs
  git lfs install

• Windows: Download and install from https://git-lfs.com

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Output Repository

The output data for this case study can be found here: Link to Output Repository