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PRINSAS 2.0: a Python-based graphical user interface tool for fitting polydisperse spherical pore models in
Phung Nhu Hao Vu1, Andrzej P Radlinski2, Tomasz Blach3
1School of Materials Science and Engineering UNSW Sydney Sydney New South Wales2052 Australia.
Journal of Applied Crystallography
|August 6, 2025
Summary
PRINSAS 2.0 simplifies small-angle scattering (SAS) data analysis for porous materials. This Python tool offers an accessible graphical interface for accurate pore size distribution fitting, benefiting geoscience researchers.
Area of Science:
- Materials Science
- Geoscience
- Physics
Background:
- Small-angle scattering (SAS) and ultra-small-angle scattering (USAS) are powerful techniques for characterizing porous materials.
- Existing SAS data analysis software presents challenges in accessibility and complexity, hindering broader adoption.
- Accurate pore size distribution analysis is crucial in fields like geoscience for understanding material properties.
Purpose of the Study:
- To introduce PRINSAS 2.0, a portable and user-friendly Python-based software for SAS/USAS data analysis.
- To enable efficient fitting of the polydisperse spherical pore model, particularly for geoscience applications.
- To provide theoretical and numerical foundations for the software to ensure transparency and support future development.
Main Methods:
- Development of PRINSAS 2.0, a Python tool featuring a graphical user interface (GUI).
- Implementation of the polydisperse spherical pore model fitting algorithm.
- Validation using experimental SAS data from diverse geological and engineered porous samples across multiple neutron scattering facilities.
- Testing with synthetic datasets and comparison against established pore size distribution fitting tools.
Main Results:
- PRINSAS 2.0 demonstrates robust performance in recovering predefined pore size distributions from both experimental and synthetic data.
- The software ensures that fitting results align closely with the underlying theoretical models.
- Validation across various neutron scattering facilities confirms broad compatibility with different SAS datasets.
Conclusions:
- PRINSAS 2.0 significantly enhances accessibility to advanced SAS data analysis for non-specialist users.
- The tool provides a reliable and accurate method for characterizing pore size distributions in porous materials.
- PRINSAS 2.0 integrates with larger Python frameworks while functioning effectively as a standalone application.
