chemical_kinetics

A python module to load, fit and plot chemical kinetics data. In particular, it can be used to extract reaction time constants from experimental data. This data should at least describe the evolution of some of the species concentration over time. Optionally, if an electrochemical measurement was performed, the fit can also include the charge passed over time in order to improve the fit of the model parameters.

Installation

Using pip:

pip install chemical-kinetics

Or download the chemical_kinetics folder on Github and add it to your python path.

Examples

• Simple theoretical example: demonstrates the fit of species concentration evolution over time.
• Example using real experimental data: demonstrates the simultaneous fit of the species concentrations and charge passed evolution over time in an electrochemical experiment.

Dependencies

This code relies on the use of the scipy, numpy, pandas and matplotlib packages. It also uses the lmfit package (Matt Newville et al., LMFIT: Non-Linear Least-Square Minimization and Curve-Fitting for Python).

License

Licensed under the MIT License.

Content

• Simple example
  • Kinetic model
  • Loading and plotting the dataset
  • Fitting and displaying the fit results
• Advanced example
  • Kinetic model
  • Load concentrations and charge passed evolution over time
  • Fitting
  • Fit results
• Code documentation
  • Loading data - data.py
  • Fitting - fit.py
  • Plotting - plot.py