COMF is a web application that helps the end user to interact, and model isothermal kinetic data obtained by isothermal thermogravimetric analyzers (TGA).
COMF is a Python-based web application to obtain kinetic information from thermogravimetric analysis (TGA) data to characterize solid materials, particularly of pharmaceutical, petrochemical, food and environmental interest. It basically provides a full kinetic analysis of these data, including the determination of the reaction model and calculation of the activation enthalpy for isothermal solid-state reactions. It can be used to investigate physicochemical phenomena, such as phase transitions, desolvation/dehydration of pharmaceutical solvates/hydrates, absorption, adsorption and desorption, thermal decomposition, and solid-gas reactions, e.g. oxidation or reduction.
The application is based on the work of Y. Vasilopoulos et al.. The algorithm of the publication has been corrected without loss of generality and the relative error of residuals is used as the main metrics.
Clone this repository using GitHub
git clone https://github.com/vasilogi/COMF.gitThis app has been developed in Python 3.8.8.
In the main directory run
pip install -r requirements.txtgit clone https://github.com/vasilogi/COMF.git
Add your data to the data directory in a CSV format. The CSV file must include at least 6 columns, namely mass, mass units, time, time units, temperature, temperature units. conversion is optional. Filenames do not matter but headers do. To properly prepare your csv data file check out the existing example and below:
| mass | mass units | conversion | time | time units | temperature | temperature units |
|---|---|---|---|---|---|---|
| 9.86114426 | mg | 0.077142078 | 17.27410444 | min | 320 | Kelvin |
| 9.856718586 | mg | 0.079600786 | 18.43308332 | min | 320 | Kelvin |
| 9.835847846 | mg | 0.091195641 | 19.59206219 | min | 320 | Kelvin |
| 9.842446253 | mg | 0.08752986 | 20.75104107 | min | 320 | Kelvin |
python main.pyThe app will run on your local server http://127.0.0.1:8050/
Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.