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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

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.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal crystal...

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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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Computational methods for automated center determination in electron diffraction patterns.

Pavlina Sikorova1,2, Miroslav Slouf3, Tomas Molnar4

  • 1Institute of Scientific Instruments Kralovopolska 147 Brno 61200 Czechia.

Journal of Applied Crystallography
|June 3, 2026
PubMed
Summary
This summary is machine-generated.

Accurate electron diffraction center detection is crucial for crystallographic analysis. This study compares automated methods, finding phase cross-correlation best for rings and pseudo-Voigt fitting for spots, enhancing data quality.

Keywords:
center detectioncenter determinationelectron diffractionfour-dimensional scanning transmission electron microscopynanocrystals

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Area of Science:

  • Materials Science
  • Crystallography
  • Data Analysis

Background:

  • Accurate center detection in electron diffraction patterns is essential for reliable crystallographic analysis.
  • Automated processing of diffractograms requires robust and efficient center determination techniques.

Purpose of the Study:

  • To evaluate and compare various automated center detection algorithms for electron diffraction patterns.
  • To provide guidance on selecting appropriate methods for different types of diffraction data (polycrystalline vs. single-crystal).

Main Methods:

  • Comparison of maximum intensity detection, phase cross-correlation, autocorrelation-based detection, pseudo-Voigt profile fitting, and Hough-transform-based detection.
  • Evaluation based on accuracy, robustness, speed, preprocessing needs, and applicability to diverse materials.
  • Implementation and testing within the open-source Python package EDIfF.

Main Results:

  • Phase cross-correlation demonstrated high performance for polycrystalline diffractograms with diffraction rings.
  • Pseudo-Voigt profile fitting proved most effective for single-crystal diffractograms with discrete diffraction spots.
  • All tested algorithms were integrated into the EDIfF package for automated diffractogram processing.

Conclusions:

  • The study offers practical recommendations for choosing center detection techniques in automated electron diffraction analysis.
  • The findings contribute to improved data quality and reliability in crystallographic studies.
  • The EDIfF package provides a flexible and automated solution for diffractogram center detection.