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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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Small and Wide Angle X-Ray Scattering Studies of Biological Macromolecules in Solution
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WebPDF: a browser-based software application for calculating X-ray pair distribution function.

Hiroki Yamada1,2,3, Takuto Fukuoka4, Kei Watanabe1

  • 1Japan Synchrotron Radiation Research Institute/SPring-8, Kouto 1-1-1, Sayo-cho, Sayo-gun, Hyogo, 679-5198, Japan.

Analytical Sciences : the International Journal of the Japan Society for Analytical Chemistry
|May 1, 2026
PubMed
Summary
This summary is machine-generated.

A new browser-based tool simplifies pair distribution function (PDF) analysis using X-ray total scattering. This accessible software eliminates installation issues, enabling consistent structural analysis for various materials.

Keywords:
SoftwareX-ray diffractionX-ray pair distribution functionX-ray total scattering

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Crystallography

Background:

  • Pair distribution function (PDF) analysis is crucial for understanding material structures at local and medium ranges.
  • Existing software requires complex installation and has cross-platform compatibility issues.
  • Accessibility challenges limit the widespread adoption of X-ray total scattering techniques.

Purpose of the Study:

  • To develop a user-friendly, browser-based application for PDF analysis.
  • To overcome installation and environment-dependency limitations of current software.
  • To enhance the accessibility of X-ray total scattering and PDF analysis.

Main Methods:

  • Developed a web application using Pyodide and PyScript for in-browser execution.
  • Implemented core PDF analysis functionalities: Fourier transformation, g(r) calculation, and back-Fourier transformation.
  • Validated the software using representative samples and comparing results with established programs.

Main Results:

  • Successfully created an install-free, browser-based PDF analysis tool.
  • Demonstrated consistency with existing, widely-used PDF analysis software.
  • Confirmed broad applicability for both synchrotron and laboratory X-ray scattering data.

Conclusions:

  • The developed browser-based tool significantly enhances the accessibility of PDF analysis.
  • Environment-independent and consistent analyses are now achievable, broadening user base.
  • Facilitates wider adoption of X-ray total scattering for materials structure elucidation.