The Chromatography Analysis and Design Toolkit (CADET) is developed at the Institute of Bio- and Geosciences 1 (IBG-1) under supervision of Dr. Eric von Lieres. Joel Andersson, Sebastian Schnittert, Andreas Püttmann and Samuel Leweke have made major contributions to the CADET simulator. This web-interface has been created by William Heymann. The core of the CADET software is a fast and accurate solver for the General Rate Model (GRM) of packed bed liquid chromatography, which can be used through this web-interface. The CADET solver covers a wide range of GRM variants, combining different transport and binding models with state-of-the-art mathematical algorithms and scientific computing techniques.
The governing partial differential algebraic equations (PDAE) are discretized in space and time using mass preserving finite volumes (FV) and a backward difference formula (BDF).
The weighted essentially non-oscillatory (WENO) scheme is applied for minimizing numerical dissipation.
Parameter sensitivities are computed using algorithmic differentiation.
The code is parallelized for efficiently utilizing the computational power of modern multicore processors.
The CADET framework also comprises a MATLAB interface and standard routines for parameter estimation, process optimization and experimental design (not accessible through this web-interface). The full version can be downloaded on GitHub. CADET is freely distributed as a contribution to the scientific community. The CADET simulator is documented using doxygen. Additional documentation is provided on the project wiki. If you find it useful for your own work, we would appreciate acknowledgements of the CADET software and citations of our papers.
Leweke, S.; von Lieres, E.: Chromatography Analysis and Design Toolkit (CADET), Computers and Chemical Engineering 113 (2018), 274–294.
He, Q.-L.; Leweke, S.; von Lieres, E.: Efficient numerical simulation of simulated moving bed chromatography with a single-column solver, Computers and Chemical Engineering 111 (2018), 183–198.
Leweke, S.; von Lieres, E.: Fast arbitrary order moments and arbitrary precision solution of the general rate model of column liquid chromatography with linear isotherm, Computers and Chemical Engineering 84 (2016), 350-362.
Püttmann, A.; Schnittert, S.; Leweke, S.; von Lieres, E.: Utilizing algorithmic differentiation to efficiently compute chromatograms and parameter sensitivities, Chemical Engineering Science 139 (2016), 152-162.
Püttmann, A.; Schnittert, S.; Naumann, U.; von Lieres, E.: Fast and accurate parameter sensitivities for the general rate model of column liquid chromatography, Computers and Chemical Engineering 56,13 (2013), 46-57
von Lieres, E.; Andersson, J.: A fast and accurate solver for the general rate model of column liquid chromatography, Computers and Chemical Engineering 34,8 (2010), 1180-1191.
Diedrich, J.; Heymann, W.; Leweke, S.; Kunert, C.; Johnson, W.; Hunt, S.; Todd, B.; von Lieres, E.: Multi-state steric mass-action model and case study on complex high loading behavior of mAb on ion exchange tentacle resin, Journal of Chromatography A 1525 (2017), 60–70.
Freier, L.; von Lieres, E.: Robust multi-objective global optimization of stochastic processes with a case study in gradient elution chromatography, Biotechnology Journal 13,1 (2018), 1700257.
Freier, L.; von Lieres, E.: Multi-objective global optimization (MOGO): Algorithm and case study in gradient elution chromatography, Biotechnology Journal, in press, Biotechnology Journal 12,7 (2017), 1600613.
The CADET Web Interface is developed by William Heymann at the Institute of Bio- and Geosciences 1 (IBG-1) under supervision of Dr. Eric von Lieres. The web interface is written using Django and connects to a PostgreSQL database. The entire system is designed to be easy to extend with new isotherms, graphs and workflows. The web interface can be downloaded on GitHub.