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:
GPL-3
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
- Christina Schenk Carnegie Mellon University
- Michael Short Carnegie Mellon University
- Jose Santiago Rodriguez Purdue University
- David M. Thierry Carnegie Mellon University
- Salvador Garcia-Munoz Eli Lilly
- Lorenz T. Biegler Carnegie Mellon University
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, Volume 134, 106716.
Michael Short, Christina Schenk, David Thierry, Jose Santiago Rodriguez, Lorenz T Biegler, Salvador Garcia-Muñoz (2019), KIPET–An Open-Source Kinetic Parameter Estimation Toolkit, Computer Aided Chemical Engineering, 47, 299-304.