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COMF

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.

Installation

Clone this repository using GitHub

git clone https://github.com/vasilogi/COMF.git

This app has been developed in Python 3.8.8.

In the main directory run

pip install -r requirements.txt

Usage

git clone https://github.com/vasilogi/COMF.git

CSV data format

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

Run

python main.py

The app will run on your local server http://127.0.0.1:8050/

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

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a web application to model solid-state reactions

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