WebPDF: a browser-based software application for calculating X-ray pair distribution function

Pair distribution function (PDF) analysis based on X-ray total scattering is a powerful technique for elucidating local and medium-range structure in crystalline, nanocrystalline, and amorphous materials. Several software packages-such as GudrunX, PDFgetX2, and PDFgetX3-along with facility-specific programs developed at synchrotron sites, are widely used for this purpose. However, these tools typically require installation and environment-dependent configuration, which can introduce compatibility issues across operating systems and create conflicts with pre-installed software. To overcome these limitations, we developed a browser-based PDF analysis application implemented using Pyodide and PyScript, allowing it to run entirely in modern web browsers without additional installation. The software provides key functionalities, including Fourier transformation from S(Q) to G(r), calculation of g(r), back-Fourier transformation with cutoff handling, and sequential data processing. Demonstrations on representative samples confirm consistency with established programs. The software supports both synchrotron data and laboratory-based measurements using Ag radiation sources, underscoring its broad applicability. This tool enables environment-independent and consistent analyses, significantly enhancing the accessibility of X-ray total-scattering and PDF techniques.

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Publication Details

Journal
Analytical Sciences
Published
2026-05-01
DOI
https://doi.org/10.1007/s44211-026-00917-x
Primary Topic
X-ray Diffraction in Crystallography
Type
article
Field-Weighted Citation Impact
0.00

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article

WebPDF: a browser-based software application for calculating X-ray pair distribution function

Kengo Nakada, Yoshiharu Uchimoto, Hiroki Yamada, Toshiyuki Matsunaga et al.
Analytical Sciences
X-ray Diffraction in Crystallography
article

WebPDF: a browser-based software application for calculating X-ray pair distribution function

Kengo Nakada, Yoshiharu Uchimoto, Hiroki Yamada, Toshiyuki Matsunaga, Seiya Shimono, Yuki Sada, Takuto Fukuoka, Koji Ohara, Kei Watanabe
article en

Abstract

Pair distribution function (PDF) analysis based on X-ray total scattering is a powerful technique for elucidating local and medium-range structure in crystalline, nanocrystalline, and amorphous materials. Several software packages-such as GudrunX, PDFgetX2, and PDFgetX3-along with facility-specific programs developed at synchrotron sites, are widely used for this purpose. However, these tools typically require installation and environment-dependent configuration, which can introduce compatibility issues across operating systems and create conflicts with pre-installed software. To overcome these limitations, we developed a browser-based PDF analysis application implemented using Pyodide and PyScript, allowing it to run entirely in modern web browsers without additional installation. The software provides key functionalities, including Fourier transformation from S(Q) to G(r), calculation of g(r), back-Fourier transformation with cutoff handling, and sequential data processing. Demonstrations on representative samples confirm consistency with established programs. The software supports both synchrotron data and laboratory-based measurements using Ag radiation sources, underscoring its broad applicability. This tool enables environment-independent and consistent analyses, significantly enhancing the accessibility of X-ray total-scattering and PDF techniques.

Analytical Sciences
Osaka Prefecture University (JP), Shimane University (JP), Kyoto University (JP), Japan Synchrotron Radiation Research Institute (JP), Spring-8 (Japan) (JP)
Shimane University
Openalex Percentile: Top 15%
X-ray Diffraction in Crystallography
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