A modular, fast, and accurate simulation framework for (column) liquid chromatography
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README.md

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Chromatography Analysis and Design Toolkit

The Chromatography Analysis and Design Toolkit (CADET) is developed at the Institute of Bio- and Geosciences 1 (IBG-1) of Forschungszentrum Jülich (FZJ) under supervision of Dr. Eric von Lieres. The core of the CADET software is a fast and accurate solver for the General Rate Model (GRM) of packed bed liquid chromatography. 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 CADET framework also comprises a MATLAB interface and standard routines for parameter estimation, process optimization and experimental design. CADET is freely distributed (under the terms of the GPLv3) as a contribution to the scientific community. If you find it useful for your own work, we would appreciate acknowledgements of the CADET software and citations of our papers (see the BibTeX citations):

Features

  • Fast and accurate solution of the partial differential algebraic equations (PDAE) based on the finite volume method and the WENO scheme
  • Computation of derivatives with respect to model parameters by a forward sensitivity approach combined with algorithmic differentiation (AD)
  • Shared memory parallelization using Intel TBB
  • Native MATLAB interface (MEX) with many examples for rapid development
  • Modular design allows for easy experimenting with the code (e.g., adding a new binding model or unit operation)
  • Supports XML and HDF5 as data formats
  • Multi-platform: Works on Windows, Linux, and Mac OS X

Get CADET

Download the latest release for your platform. Check the tutorials on how to install CADET.

Requirements and Dependencies

CADET has been successfully built and run on the following platforms:

  • MS Windows 7
  • Linux (Ubuntu 12.04, Ubuntu 16.04, SLES11 SP3, SLES12)
  • Mac OS X (10.6.8 Snow Leopard, 10.9 Mavericks).

What you need to build CADET:

  • A C++11 capable compiler (e.g., GCC >= 4.7, Clang >= 3.3, MS Visual Studio >= 2015)
  • CMake >= 3.6.0
  • IDAS of the SUNDIALS package
  • A LAPACK implementation (e.g., LAPACK, CLAPACK, Intel MKL, or a native one provided by your operating system)
  • HDF5
  • MATLAB (R2010b or higher, optional but highly recommended for interfacing the simulator)

Tutorials and Instructions

Please find instructions on how to build, install, or use CADET in the Wiki.

For example, there are tutorials on

Online Simulator

Try CADET in the browser using the online simulator web service.

Commercial software using CADET

For commercial software built on top of CADET and designed for experimentalists, KBI has built Reveal Chromatography.

Ongoing Development

Since CADET is actively developed, do not expect a stable API. Breaking changes and extensive restructuring may occur in any commit and release. For non-developers it is recommended to upgrade from release to release instead of always working with the most recent commit.

Donations

Donations for helping to host, maintain and further develop the CADET project are highly appreciated.