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相关概念视频

X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

4.1K
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...
4.1K
X-ray Crystallography02:18

X-ray Crystallography

24.2K
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...
24.2K

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相关实验视频

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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一个新的机器学习基准,应用于粉末X射线衍射.

Sergio Rincón1,2, 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
PubMed
概括
此摘要是机器生成的。

研究人员开发了模拟粉末X射线衍射开放数据库 (SIMPOD),这是一个用于预测晶体参数的公共数据集. 这种多样化的数据集有助于机器学习模型的开发,用于分析粉末X射线衍射数据.

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High Pressure Single Crystal Diffraction at PX^2
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High Pressure Single Crystal Diffraction at PX^2

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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

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相关实验视频

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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High Pressure Single Crystal Diffraction at PX^2
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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科学领域:

  • 晶体学 晶体学是指结晶学.
  • 材料科学 材料科学 材料科学
  • 机器学习 机器学习

背景情况:

  • 从粉末X射线衍射 (PXRD) 进行晶体参数预测是机器学习越来越感兴趣的领域.
  • 现有的PXRD数据集通常是私有的,缺乏结构多样性,阻碍了模型开发.

研究的目的:

  • 从PXRD.引入一个新的,公开的,结构多样化的数据集,用于PXRD.的晶体参数预测.
  • 促进用于PXRD数据分析的机器学习和计算机视觉模型的开发.

主要方法:

  • 从晶体学开放数据库 (COD) 中为467,861个晶体结构生成模拟粉末X射线衍射 (PXRD) 模式.
  • 创建了单维衍射图和二维辐射图像.

主要成果:

  • 建立了模拟粉末X射线衍射开放数据库 (SIMPOD),这是一个大规模的公共基准数据集.
  • SIMPOD包含467,861个晶体结构及其相应的模拟PXRD模式.

结论:

  • 在PXRD分析中,SIMPOD解决了对公共和多样化的数据集的需求.
  • 该数据集预计将加速使用PXRD进行材料分析的先进模型的开发.