Fitting with the API¶
- Integrate raw power curves using Origin or NITPIC, creating files containing heats per shot. A collection of demo heat files are available on github.
- Load heat files.
- Choose model describing experiment.
- Choose the fitter.
- Link individual fit parameters to global parameters.
- Fit the model to the data.
- Evaluate the fit statistics.
- Export the results, which will save a csv file and pdf files showing the fit and corner plot.
We have posted a collection of Jupyter notebooks that demonstrate working with the API: https://github.com/harmslab/pytc-demos. The topics covered are listed below.
- Global fit of a single site model to a blank and experimental titration. 07_simultaneous-fit-blank-experiment.ipynb.
- Global fit of a single site model to a blank and three replicate experimental titrations 06_global-fit-three-replicates-and-blank.ipynb.
- Global connector: fit the same binding reaction measured in different buffers to extract ionization enthalpy and num protons 08_global-fit-with-NumProtons-connector.ipynb.
- Global connector: fit the same binding reaction measured at different temperatures to extract van’t Hoff enthalpy 09_global-fit-for-vant-hoff-enthalpy.ipynb.
- Global connector: implement a custom global connector 10_implement-custom-global-connector.ipynb.