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相关概念视频

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...
Atomic Absorption Spectroscopy: Instrumentation01:22

Atomic Absorption Spectroscopy: Instrumentation

An atomic absorption spectrophotometer (AAS) comprises several components: a radiation source, an atomizer, a monochromator, and a detector. The radiation source can be a hollow-cathode lamp (HCL) or an electrodeless-discharge lamp (EDL), both of which provide a narrow emission line of the required wavelength. However, some instruments use continuum sources and high-resolution monochromators to achieve a narrow range of radiation.
The atomizer used in AAS can be either a flame atomizer or an...
Atomic Absorption Spectroscopy: Radiation and Light Sources01:13

Atomic Absorption Spectroscopy: Radiation and Light Sources

Atomic absorption spectroscopy (AAS) relies on the Beer-Lambert law, which requires that the radiation source emits a narrow range of wavelengths to match the absorption characteristics of the analyte atom. The primary criteria for choosing an appropriate radiation source in AAS is to provide a precise and intense emission at specific wavelengths that will allow accurate detection of the analyte.
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...
Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
Atomic Emission Spectroscopy: Instrumentation01:22

Atomic Emission Spectroscopy: Instrumentation

The instrumentation of atomic emission spectrometry (AES) involves various components, including atomization devices that convert samples into gas-phase atoms and ions. There are two main types of atomization devices: continuous and discrete atomizers.  Continuous atomizers, like plasmas and flames, introduce samples in a constant stream, while discrete atomizers inject individual samples using syringes or autosamplers. The most common discrete atomizer is the electrothermal atomizer.
Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...

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相关实验视频

Updated: Jun 19, 2026

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
10:03

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques

Published on: November 11, 2013

从数据库到预测:机器学习用于5f元素的协调,使用动因化X射线实验光谱 (AXES) 收集.

E Gerber1,2, P Zasimov3, A Mitrofanov1,3

  • 1Institute for Artificial Intelligence, Lomonosov Moscow State University, Moscow 119192, Russia.

The Journal of chemical physics
|December 18, 2025
PubMed
概括

乙胺X射线实验光谱 (AXES) 数据库有助于乙胺研究. 一个新的模型使用X射线吸收光谱 (XAS) 数据预测协调,以确定精确度的关键光谱特征.

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Quantifying X-Ray Fluorescence Data Using MAPS
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Biochemical and Structural Characterization of the Carbohydrate Transport Substrate-binding-protein SP0092
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Biochemical and Structural Characterization of the Carbohydrate Transport Substrate-binding-protein SP0092

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Last Updated: Jun 19, 2026

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
10:03

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques

Published on: November 11, 2013

Quantifying X-Ray Fluorescence Data Using MAPS
14:58

Quantifying X-Ray Fluorescence Data Using MAPS

Published on: February 17, 2018

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科学领域:

  • 核化学和材料科学 核化学和材料科学
  • 光谱学和计算机建模

背景情况:

  • 动氨基酸X射线实验光谱 (AXES) 数据库汇编了广泛的X射线吸收光谱 (XAS) 数据,用于动氨基酸.
  • 现有的动因化物研究需要全面的光谱数据集和先进的分析工具来确定结构性质.

研究的目的:

  • 开发一个结构性质模型,用XAS数据预测协调环境.
  • 为了确定影响动因体中的协调数预测的关键光谱区域.

主要方法:

  • 在AXES数据库中编译和规范实验XAS光谱.
  • 在光谱和结构数据上训练的卷积神经网络 (CNN) 模型的开发.
  • 应用沙普利增量解释 (SHAP) 来解释模型预测和识别关键光谱特征.

主要成果:

  • 一个CNN模型成功地被训练来预测不同协调环境中的原子存在.
  • 确定了影响协调数预测的关键光谱区域:边缘和后边缘区域用于六个协调,边缘形状用于八个协调.
  • 该模型显示了增强行为因子协调研究的潜力.

结论:

  • AXES数据库和开发的CNN模型提供了一种强大的方法来进行动因体结构分析.
  • 了解光谱特征的重要性有助于提升动因子协调化学的预测能力.
  • 进一步扩展数据库和转移学习可以提高模型的准确性和可靠性.