CTCycle / ADSORFIT-model-fitting

Streamline the process of adsorption modeling for researchers, by automating the fitting of theoretical adsorption models to empirical isotherm data

ADSORFIT: Automated Adsorption Model Fitting

1. Project Overview

ADSORFIT is designed to streamline the process of adsorption modeling for researchers in the field. By automating the fitting of theoretical adsorption models to empirical isotherm data, this tool helps in accurately extracting crucial adsorption parameters such as adsorption constants and saturation uptakes. The core functionality revolves around minimizing the Least Squares Sum (LSS) discrepancy between observed and model-predicted uptakes, thereby refining the fit and ensuring the model constants reflect true adsorption behavior under given experimental conditions.

2. Installation

The installation process is designed for simplicity, using .bat scripts to automatically create a virtual environment with all necessary dependencies. Please ensure that Anaconda or Miniconda is installed on your system before proceeding.

• The scripts/create_environment.bat file offers a convenient one-click solution to set up your virtual environment.
• Once the environment has been created, run scripts/package_setup.bat to install the app package locally.
• IMPORTANT: run scripts/package_setup.bat if you move the project folder somewhere else after installation, or the app won't work!

3. How to use

Prepare Your Data: ensure your adsorption isotherm data is in the ADSORFIT/resources/adsorption_data.csv file, keeping the header intact to avoid processing errors. The CSV should include columns for experiment, temperature, pressure [Pa], and uptake [mol/g]. Here is a brief summary of the dataset columns:

• experiment: ID or name of the experiment used to group data based on individual experiments
• temperature: This denotes the temperature of the adsorption isotherm, measured in Kelvin
• pressure [Pa]: These are the pressure points of the adsorption isotherm, measured in Pascal
• uptake [mol/g] This column contains the uptake measurements of the adsorption isotherm, expressed in mol/g

Configurations

For customization, you can modify the main script parameters via the ADSORFIT/commons/configurations.py file.

Category	Setting	Description
Model settings	LANGMUIR_GUESS	Initial guess values for Langmuir adsorption model parameters
	LANGMUIR_MAX	Max value of Langmuir adsorption model parameters
	SIPS_GUESS	Initial guess values for Sips adsorption model parameters
	SIPS_MAX	Max value of Sips adsorption model parameters
	FREUNDLICH_GUESS	Initial guess values for Freundlich adsorption model parameters
	FREUNDLICH_MAX	Max value of Freundlich adsorption model parameters
Fitter settings	SEED	Global random seed
	MAX_ITERATIONS	Max number of fitting iterations

License

This project is licensed under the terms of the MIT license. See the LICENSE file for details.