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$X-ray Diffraction of Biological Samples$ 01:10

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...

X-ray Crystallography

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...

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Related Experiment Video

Updated: Sep 16, 2025

$X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects$

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects

Published on: June 8, 2016

A new benchmark for machine learning applied to powder X-ray diffraction.

Sergio Rincón^1,2, Gabriel González², Mario A Macías¹

¹Crystallography and Chemistry of Materials, CrisQuimMat, Department of Chemistry, Universidad de los Andes, Bogotá, 111711, Colombia.

Scientific Data

|July 10, 2025

Summary

This summary is machine-generated.

Researchers developed the Simulated Powder X-ray Diffraction Open Database (SIMPOD), a public dataset for crystal parameter prediction. This diverse dataset aids machine learning model development for analyzing powder X-ray diffraction data.

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Last Updated: Sep 16, 2025

$X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects$

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Published on: August 22, 2017

Area of Science:

Crystallography
Materials Science
Machine Learning

Background:

Crystal parameter prediction from powder X-ray diffraction (PXRD) is a growing area of interest for machine learning.
Existing PXRD datasets are often private and lack structural diversity, hindering model development.

Purpose of the Study:

To introduce a new, public, and structurally diverse dataset for crystal parameter prediction from PXRD.
To facilitate the development of machine learning and computer vision models for PXRD data analysis.

Main Methods:

Generated simulated powder X-ray diffraction (PXRD) patterns for 467,861 crystal structures from the Crystallography Open Database (COD).
Created both one-dimensional diffractograms and derived two-dimensional radial images.

Main Results:

Established the Simulated Powder X-ray Diffraction Open Database (SIMPOD), a large-scale, public benchmark dataset.
SIMPOD contains 467,861 crystal structures and their corresponding simulated PXRD patterns.

Conclusions:

SIMPOD addresses the need for public and diverse datasets in PXRD analysis.
The dataset is expected to accelerate the development of advanced models for materials analysis using PXRD.