ADSORFIT is a powerful tool designed to simplify and enhance adsorption modeling for researchers. It automates the fitting of theoretical adsorption models to experimental isotherm data, enabling accurate extraction of key adsorption parameters such as adsorption constants and saturation uptakes. The core functionality focuses on minimizing the Least Squares Sum (LSS) discrepancy between observed data and model-predicted uptakes. This ensures that the derived model parameters reliably represent the true adsorption behavior under the given experimental conditions. ADSORFIT features an intuitive, user-friendly interface built with NiceGUI, making advanced adsorption modeling accessible to users of all experience levels.
The installation process on Windows has been designed for simplicity and ease of use. To begin, simply run start_on_windows.bat. On its first execution, the installation procedure will automatically start with minimal user input required. The script will check if either Anaconda or Miniconda is installed on your system. If neither is found, it will automatically download and install the latest Miniconda release from https://docs.anaconda.com/miniconda/. After setting up Anaconda/Miniconda, the installation script will proceed with the installation of all necessary Python dependencies. If you'd prefer to handle the installation process separately, you can run the standalone installer by executing setup/install_on_windows.bat.
Important: After installation, if the project folder is moved or its path is changed, the application will no longer function correctly. To fix this, you can either:
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Open the main menu, select Setup and maintentance and choose Install project in editable mode
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Manually run the following commands in the terminal, ensuring the project folder is set as the current working directory (CWD):
conda activate ADSORFITpip install -e . --use-pep517
On Windows, run start_on_windows.bat to launch the main navigation menu and browse through the various options. Alternatively, you can launch the main app file running python ADSORFIT/commons/main.py. Please note that some antivirus software, such as Avast, may flag or quarantine python.exe when called by the .bat file. If you encounter unusual behavior, consider adding an exception for your Anaconda or Miniconda environments in your antivirus settings.
1) Run ADSORFIT UI: launch ADSORFIT to access the main user interface, which is organized into two distinct tabs. The first tab is designed for performing core computational tasks such as fitting adsorption models to isotherm data and preprocessing data. The second tab provides an interface for reviewing and adjusting key adsorption model parameters. Below are snapshots illustrating the layout and functionality of main UI:
2) Setup and Maintenance: execute optional commands such as Install project into environment to run the developer model project installation, update project to pull the last updates from github, and remove logs to remove all logs saved in resources/logs.
3) Exit: close the program immediately
This folder serves as the location for both the source data and the results. The adsorption data to be fitted must be provided as a CSV file named resources/adsorption_data.csv. A default file with the required header names is included in the folder for reference. If automatic column name detection is disabled, the following columns must be present in the file with these exact names and units: experiment, temperature [K], pressure [Pa] and uptake [mol/g].
If the option to automatically detect columns is selected, ADSORFIT will identify target columns based on string pattern matching, and anything even partially matching these keywords will identify the corresponding column:
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experiment: Contains the ID or name of the experiment, used to group multiple measurements from the same experiment
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temperature: holds the temperature of the adsorption isotherm, measured in Kelvin
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pressure: contains the pressure points of the adsorption isotherm, measured in Pascal
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uptake: includes the uptake measurements of the adsorption isotherm, expressed in mol/g
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best fit: collects the best fitting results obtained from different models, if the option is selected during data fitting.
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logs: the application logs are saved within this folder
Each model can be configured using the following settings, where you can set an initial, minimun and maximum value for all parameters.
| Setting | Description |
|---|---|
| MODEL_INITIAL | Initial guess values for the adsorption model parameters |
| MODEL_MIN | Minimun value of the adsorption model parameters |
| MODEL_MAX | Maximum value of the adsorption model parameters |
This project is licensed under the terms of the MIT license. See the LICENSE file for details.