PRINSAS 2.0: a Python-based graphical user interface tool for fitting polydisperse spherical pore models in small-angle scattering analysis of porous materials.

Abstract

Despite the growing use of small- and ultra-small-angle scattering (SAS/USAS) across various fields, data processing remains challenging due to the complexity of SAS analysis and the limited accessibility of existing analysis software. These issues are addressed with PRINSAS 2.0, a portable Python-based tool with an intuitive graphical user interface. It enables efficient fitting of the polydisperse spherical pore model to SAS data and is specifically designed for porous materials often encountered in geoscience. This paper outlines the scientific and mathematical foundations of the software, along with its numerical implementation, to provide users with theoretical context and to support future development. The software was tested and validated using data from a range of geological and engineered porous samples measured at various neutron scattering facilities, ensuring broad compatibility. Additional validation using synthetic data sets, along with comparisons with existing pore size distribution fitting tools, confirmed its robustness in recovering predefined pore size distributions. PRINSAS 2.0 offers wide accessibility while ensuring that the fit results adhere closely to the underlying theoretical model, making it a practical tool for non-specialist users of SAS techniques. It also integrates seamlessly with larger Python-based SAS analysis frameworks, while remaining fully functional as a standalone application.