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Related Concept Videos

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...
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...
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...
Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation01:26

Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation

Inductively coupled plasma (ICP) is the common plasma source used in atomic emission spectroscopy (AES), a technique that detects and analyzes various elements in a sample. This method is often called inductively coupled plasma atomic emission spectroscopy (ICP-AES).
There are three main types of inductively coupled plasma atomic emission spectroscopy  (ICP-AES) instruments: sequential, simultaneous multichannel, and Fourier transform instruments, with the latter being less commonly used.
X-ray Imaging01:24

X-ray Imaging

German physicist Wilhelm Röntgen (1845–1923) was experimenting with electrical current when he discovered that a mysterious and invisible "ray" would pass through his flesh but leave an outline of his bones on a screen coated with a metal compound. In 1895, Röntgen made the first durable record of the internal parts of a living human: an "X-ray" image (as it came to be called) of his wife’s hand. Scientists worldwide quickly began their own experiments with X-rays, and by 1900, X-ray was widely...
Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and unsymmetrical carbonyl vibration.
In the...

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Spectroscopy-informed XANES-PXRD framework for multi-property prediction and structure inference.

Yang Wang1, Siyuan Zhao1, Man Luo1

  • 1State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China Hefei Anhui 230026 China ldbin@ustc.edu.cn hyan@ustc.edu.cn jiangj1@ustc.edu.cn.

Chemical Science
|May 28, 2026
PubMed
Summary

This study integrates X-ray absorption near-edge structure (XANES) and powder X-ray diffraction (PXRD) spectroscopy to predict material properties and infer crystal structures without prior crystallographic data. The novel framework enables efficient materials characterization and structure mining from spectral data alone.

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Area of Science:

  • Materials Science
  • Spectroscopy
  • Computational Chemistry
  • Crystallography

Background:

  • Accelerating materials discovery is hindered by the reliance of computational screening on pre-existing crystallographic knowledge, which is unavailable for novel materials.
  • X-ray absorption near-edge structure (XANES) provides element-specific electronic state information, while powder X-ray diffraction (PXRD) reveals long-range atomic order.
  • Bridging the gap between spectral data and structural/property information is crucial for advancing materials characterization and design.

Purpose of the Study:

  • To develop a unified spectroscopic framework that bypasses the need for a priori crystallographic data in materials characterization.
  • To infer crystal structure, chemical formulas, and predict physical properties of inorganic compounds directly from spectroscopic signatures.
  • To enable structure mining and accelerate the rational design of functional materials using spectroscopy-informed approaches.

Main Methods:

  • Integration of X-ray absorption near-edge structure (XANES) and powder X-ray diffraction (PXRD) into a unified spectroscopic representation.
  • Machine learning framework trained on over 100,000 simulated spectra from 34,929 inorganic compounds.
  • Development of a composition-aware partial-measurement strategy using only transition-metal edges for reduced experimental burden.

Main Results:

  • The framework accurately predicts key physical properties (band gap, magnetism, density) and infers local chemical environments (oxidation states, coordination numbers, crystal systems).
  • A partial-measurement strategy using transition-metal XANES achieves accuracy comparable to all-element models, significantly reducing experimental requirements.
  • The model reconstructs charge-balanced formulas and retrieves structural templates, achieving a top-1 accuracy exceeding 0.80 across diverse chemical systems.
  • Experimental validation on eight representative samples confirms the framework's predictive power for both single-phase compounds and heterogeneous composites.

Conclusions:

  • Spectroscopy can serve as a quantitative and interpretable medium for decoding complex structure-property relationships in materials.
  • This spectroscopy-informed approach offers a practical pathway for materials characterization and structure mining without prior structural knowledge.
  • The developed framework significantly accelerates the discovery and design of novel functional materials by overcoming traditional crystallographic bottlenecks.