Overview

KIPET is an open-source Python package developed through a partnership between Eli Lilly and Company and Carnegie Mellon University. The package is primarily used for the estimation of kinetic parameters from spectral/concentration data. It can also be used to preprocess data, simulate reactive systems, estimate data variances, obtain confidence intervals of the kinetic parameters obtained, and do estimability analysis. This is all possible through a unified framework based on maximum likelihood principles, robust discretization methods, and large-scale nonlinear optimization. In this documentatation the capabilities of KIPET are described and examples and tutorials are given so that a user with basic programming knowledge can use the toolkit for their own purposes.

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Fig. 1 Visualization of a multi-wavelength spectroscopic dataset

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Fig. 2 Example of the decomposition of the spectra in single component absorbance and concentration profiles (absorbance)

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Fig. 3 Example of the decomposition of the spectra in single component absorbance and concentration profiles (concentration)

Additionally, KIPET can be used to obtain a better understanding of a chemical reaction system through inclusion of functionalities that allow for the simulation and optimization of reactive systems that are described by differential algebraic equations (DAEs). The following functionalities are included within the KIPET package:

  • Simulation of a reactive system described with DAEs

  • Solve DAE systems with collocation methods

  • Pre-process data

  • Estimability analysis

  • Estimate data variances

  • Estimate kinetic parameters

  • Estimate confidence intervals of the estimated parameters

  • Obtain the most informative wavelength set to obtain minimal lack-of-fit

  • Tools for system analysis (SVD, PCA, lack of fit, etc.)

  • Visualize results

In the sections that follow, this document provides guidelines on how to make use of KIPET. A detailed installation guide, a getting started section, and many examples are provided.

KIPET is made available under the GNU General Public License, GPL-3. For more details on this license please review the terms on the Github page. The KIPET team involves Salvador Garcia-Munoz (Eli Lilly), Santiago Rodriguez (Purdue University), Christina Schenk (Basque Center for Applied Mathematics), Michael Short (University of Surrey), Lorenz T. Biegler, David M. Thierry, Kevin McBride, and Kuan-Han Lin (all Carnegie Mellon University).

Citing KIPET

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.