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26 changes: 7 additions & 19 deletions README.rst
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Expand Up @@ -15,8 +15,8 @@ CADET

- **Website (including documentation):** https://cadet.github.io
- **Forum:** https://forum.cadet-web.de
- **Source:** https://github.com/modsim/cadet
- **Bug reports:** https://github.com/modsim/cadet/issues
- **Source:** https://github.com/cadet/cadet-core
- **Bug reports:** https://github.com/cadet/cadet-core/issues
- **Demo:** https://www.cadet-web.de
- **Newsletter:** https://cadet-web.de/newsletter/

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- Püttmann, A.; Schnittert, S.; Naumann, U.; von Lieres, E.: `Fast and accurate parameter sensitivities for the general rate model of column liquid chromatography <http://dx.doi.org/10.1016/j.compchemeng.2013.04.021>`_, Computers and Chemical Engineering **56** (2013), 46–57.

**Selected applications:**

- Heymann, W.; Glaser, J.; Schlegel, F.; Johnson, W.; Rolandi, P.; von Lieres, E.: `Advanced score system and automated search strategies for parameter estimation in mechanistic chromatography modeling <https://doi.org/10.1016/j.chroma.2021.462693>`_, Journal of Chromatography A **1661** (2022): 462693.

- He, Q.-L.; Leweke, S.; von Lieres, E.: `Efficient numerical simulation of simulated moving bed chromatography with a single-column solver <http://doi.org/10.1016/j.compchemeng.2017.12.022>`_, Computers and Chemical Engineering **111** (2018), 183–198.

- Freier, L.; von Lieres, E.: `Robust multi-objective global optimization of stochastic processes with a case study in gradient elution chromatography <http://doi.org/10.1002/biot.201700257>`_, Biotechnology Journal **13,1** (2018), 1700257.

- Freier, L.; von Lieres, E.: [Multi-objective global optimization (MOGO): `Algorithm and case study in gradient elution chromatography <http://dx.doi.org/10.1002/biot.201600613>`_, Biotechnology Journal **12,7** (2017), 1600613.

- 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 <https://doi.org/10.1016/j.chroma.2017.09.039>`_, Journal of Chromatography A **1525** (2017), 60–70.

- Püttmann, A.; Schnittert, S.; Leweke, S.; von Lieres, E.: `Utilizing algorithmic differentiation to efficiently compute chromatograms and parameter sensitivities <https://doi.org/10.1016/j.ces.2015.08.050>`_, Chemical Engineering Science, **139** (2016), 152–162.

Additionally, to ensure reproducibility of your work, we recommend citing the zenodo doi corresponding to the specific CADET release that you used.

Selected applications that demonstrate the capabilities and use-cases of CADET are highlighted in the `documentation <https://cadet.github.io>`_.

Ongoing Development
-------------------

Expand All @@ -79,7 +67,7 @@ We do our best to provide you with a stable API. However, CADET is actively deve
Bugs
----

Please report any bugs that you find `here <https://github.com/modsim/cadet/issues>`_. Or, even better, fork the repository on `GitHub <https://github.com/modsim/cadet>`_ and create a pull request (PR) with the fix.
Please report any bugs that you find `here <https://github.com/cadet/cadet-core/issues>`_. Or, even better, fork the repository on `GitHub <https://github.com/cadet/cadet-core>`_ and create a pull request (PR) with the fix.

Donations
---------
Expand All @@ -90,11 +78,11 @@ Donations
License
-------

Released under GPL v3. License (see `LICENSE.txt <https://github.com/modsim/CADET/blob/master/LICENSE.txt>`_)::
Released under GPL v3. License (see `LICENSE.txt <https://github.com/cadet/cadet-core/blob/master/LICENSE.txt>`_)::

Acknowledgments
---------------

Please refer to the `list of contributors <https://github.com/modsim/CADET/blob/master/CONTRIBUTORS.md>`_ who helped building and funding this project.
Please refer to the `list of contributors <https://github.com/cadet/cadet-core/blob/master/CONTRIBUTORS.md>`_ who helped building and funding this project.

Copyright (C) 2004-2024 CADET Authors
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Citing
------

To cite CADET please use the following publication:
Citing
------------
The development of CADET has been a collaborative effort, with multiple dedicated individuals contributing their expertise to create a powerful and versatile open-source software tool.
Countless hours of hard work have been invested to provide the scientific community with a valuable resource.
As an open-source project, CADET relies on the support and recognition from users and researchers to thrive.
Therefore, we kindly ask that any publications or projects leveraging the capabilities of CADET acknowledge its creators and their contributions by citing an adequate selection of our publications.

**General:**

- Leweke, S.; von Lieres, E.: `Chromatography Analysis and Design Toolkit (CADET) <https://doi.org/10.1016/j.compchemeng.2018.02.025>`_, Computers and Chemical Engineering **113** (2018), 274–294.

- von Lieres, E.; Andersson, J.: `A fast and accurate solver for the general rate model of column liquid chromatography <https://doi.org/10.1016/j.compchemeng.2010.03.008>`_, Computers and Chemical Engineering **34,8** (2010), 1180–1191.

**Numerics:**

- Breuer, J. M.; Leweke, S.; Schmölder, J.; Gassner, G.; von Lieres, E.: `Spatial discontinuous Galerkin spectral element method for a family of chromatography models in CADET <https://doi.org/10.1016/j.compchemeng.2023.108340>`_, Computers and Chemical Engineering **177** (2023), 108340.

- 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 <http://dx.doi.org/10.1016/j.compchemeng.2015.09.009>`_, Computers and Chemical Engineering **84** (2016), 350–362.

- Püttmann, A.; Schnittert, S.; Naumann, U.; von Lieres, E.: `Fast and accurate parameter sensitivities for the general rate model of column liquid chromatography <http://dx.doi.org/10.1016/j.compchemeng.2013.04.021>`_, Computers and Chemical Engineering **56** (2013), 46–57.

Additionally, to ensure reproducibility of your work, we recommend citing the `zenodo doi <https://doi.org/10.5281/zenodo.8179015>`_ corresponding to the specific CADET release that you used.

* Leweke, S.; von Lieres, E.: `Chromatography Analysis and Design Toolkit (CADET) <http://doi.org/10.1016/j.compchemeng.2018.02.025>`_, Computers and Chemical Engineering 113 (2018), 274–294.
* Püttmann, A.; Schnittert, S.; Leweke, S.; von Lieres, E.: `Utilizing algorithmic differentiation to efficiently compute chromatograms and parameter sensitivities <http://doi.org/10.1016/j.ces.2015.08.050>`_, 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 <http://doi.org/10.1016/j.compchemeng.2013.04.021>`_, 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 <http://doi.org/10.1016/j.compchemeng.2010.03.008>`_, Computers and Chemical Engineering 34,8 (2010), 1180–1191.
Selected applications that demonstrate the capabilities and use-cases of CADET are highlighted `here <https://github.com/cadet/CADET-Core/tree/master/doc/publications.md>`_.

Acknowledgments
---------------
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**General CADET-Core:**

- Leweke, S.; von Lieres, E.: `Chromatography Analysis and Design Toolkit (CADET) <https://doi.org/10.1016/j.compchemeng.2018.02.025>`_, Computers and Chemical Engineering **113** (2018), 274–294.

- von Lieres, E.; Andersson, J.: `A fast and accurate solver for the general rate model of column liquid chromatography <https://doi.org/10.1016/j.compchemeng.2010.03.008>`_, Computers and Chemical Engineering **34,8** (2010), 1180–1191.

**CADET-Core numerics:**

- Breuer, J. M.; Leweke, S.; Schmölder, J.; Gassner, G.; von Lieres, E.: `Spatial discontinuous Galerkin spectral element method for a family of chromatography models in CADET <https://doi.org/10.1016/j.compchemeng.2023.108340>`_, Computers and Chemical Engineering **177** (2023), 108340.

- 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 <http://dx.doi.org/10.1016/j.compchemeng.2015.09.009>`_, Computers and Chemical Engineering **84** (2016), 350–362.

- Püttmann, A.; Schnittert, S.; Naumann, U.; von Lieres, E.: `Fast and accurate parameter sensitivities for the general rate model of column liquid chromatography <http://dx.doi.org/10.1016/j.compchemeng.2013.04.021>`_, Computers and Chemical Engineering **56** (2013), 46–57.

**Selected applications and use-cases of CADET-Core:**

- Heymann, W.; Glaser, J.; Schlegel, F.; Johnson, W.; Rolandi, P.; von Lieres, E.: `Advanced score system and automated search strategies for parameter estimation in mechanistic chromatography modeling <https://doi.org/10.1016/j.chroma.2021.462693>`_, Journal of Chromatography A **1661** (2022): 462693.

- He, Q.-L.; Leweke, S.; von Lieres, E.: `Efficient numerical simulation of simulated moving bed chromatography with a single-column solver <http://doi.org/10.1016/j.compchemeng.2017.12.022>`_, Computers and Chemical Engineering **111** (2018), 183–198.

- Freier, L.; von Lieres, E.: `Robust multi-objective global optimization of stochastic processes with a case study in gradient elution chromatography <http://doi.org/10.1002/biot.201700257>`_, Biotechnology Journal **13,1** (2018), 1700257.

- Freier, L.; von Lieres, E.: [Multi-objective global optimization (MOGO): `Algorithm and case study in gradient elution chromatography <http://dx.doi.org/10.1002/biot.201600613>`_, Biotechnology Journal **12,7** (2017), 1600613.

- 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 <https://doi.org/10.1016/j.chroma.2017.09.039>`_, Journal of Chromatography A **1525** (2017), 60–70.

- Püttmann, A.; Schnittert, S.; Leweke, S.; von Lieres, E.: `Utilizing algorithmic differentiation to efficiently compute chromatograms and parameter sensitivities <https://doi.org/10.1016/j.ces.2015.08.050>`_, Chemical Engineering Science, **139** (2016), 152–162.

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