KIPET: Kinetic Parameter Estimation Toolkit

KIPET is a Python package designed to simulate, and estimate parameters from chemical reaction systems through the use of maximum likelihood principles, large-scale nonlinear programming and discretization methods. The software has the following functionality:

• Simulate a reactive system described with DAEs
• Solve the DAE system with collocation methods
• Pre-process data
• Estimate variances of noise from the model and measurements
• Estimate kinetic parameters from spectra or concentration data across 1 or multiple experiments with different conditions
• Estimate confidence intervals of the estimated parameters
• Able to estimate variances and parameters for problems where there is dosing / inputs into the system
• Provide a set of tools for estimability analysis
• Allows for wavelength selection of most informative wavelengths from a dataset
• Visualize results

For more information and detailed tutorials go to our readthedocs website:

https://kipet.readthedocs.io

License

GPL-3

Organization

Directories

• kipet - The root directory for Kipet source code
• documentation - user manual
• kipet/examples - tutorial examples and data files
• kipet/library - all libraries and functions
• kipet/validation - validation/test scripts

Authors

• Kevin McBride - Carnegie Mellon University
• Kuan-Han Lin - Carnegie Mellon University
• Christina Schenk - Basque Center for Applied Mathematics
• Michael Short - University of Surrey
• Jose Santiago Rodriguez - Purdue University
• David M. Thierry - Carnegie Mellon University
• Salvador García-Muñoz - Eli Lilly
• Lorenz T. Biegler - Carnegie Mellon University

Please cite

C. Schenk, M. Short, J.S. Rodriguez, D. Thierry, L.T. Biegler, S. García-Muñoz, W. Chen (2020) Introducing KIPET: A novel open-source software package for kinetic parameter estimation from experimental datasets including spectra, Computers & Chemical Engineering, 134, 106716. https://doi.org/10.1016/j.compchemeng.2019.106716

M. Short, L.T. Biegler, S. García-Muñoz, W. Chen (2020) Estimating variances and kinetic parameters from spectra across multiple datasets using KIPET, Chemometrics and Intelligent Laboratory Systems, https://doi.org/10.1016/j.chemolab.2020.104012

M. Short, C. Schenk, D. Thierry, J.S. Rodriguez, L.T. Biegler, S. García-Muñoz (2019) KIPET–An Open-Source Kinetic Parameter Estimation Toolkit, Computer Aided Chemical Engineering, 47, 299-304.