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相关概念视频

Spectrophotometry: Introduction01:16

Spectrophotometry: Introduction

3.0K
Spectrophotometry is the quantitative measurement of the absorption, reflection, diffraction, or transmission of electromagnetic radiation through a material as a function of the intensity and wavelength of the radiation. A spectrophotometer is a device used to measure the change in the radiation intensity caused by its interaction with the material.
The essential components of a spectrophotometer include a source of electromagnetic radiation, a slot for placing a material to be analyzed, and a...
3.0K
IR Spectrometers01:25

IR Spectrometers

1.1K
There are two main infrared (IR) spectrophotometers: dispersive IR spectrometers and Fourier transform infrared (FTIR) spectrometers. In a dispersive IR spectrometer, a beam of infrared radiation produced by a hot wire is divided into two parallel equal-intensity beams using mirrors. One beam passes through the sample, while another is a reference beam. The beams then move through the monochromator, which separates the radiations into a continuous spectrum of different frequencies. The...
1.1K
Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation01:26

Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation

208
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....
208
Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

1.2K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
To...
1.2K
UV–Vis Spectrum01:30

UV–Vis Spectrum

1.1K
When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
1.1K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

998
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
998

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介绍SpectraFit:一个开源工具,用于交互式光谱分析.

Anselm W Hahn1, Joseph Zsombor-Pindera2,3, Pierre Kennepohl2

  • 1Max Planck Institute for Chemical Energy Conversion, Stiftstraße 34-36, Mülheim an der Ruhr 45470, Germany.

ACS omega
|June 10, 2024
PubMed
概括

SpectraFit是用于化学光谱分析的新开源工具,使用分布和线性函数简化了峰值适配. 它的集成文件锁定系统提高了光谱学研究的数据准确性和可重复性.

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科学领域:

  • 化学 化学 化学
  • 频谱学是一种光谱学.
  • 计算化学计算化学

背景情况:

  • 峰值适配对于从光谱中对化学成分和电子结构进行定量分析至关重要.
  • 目前的方法可能是低效的,妨碍可重现性和数据共享.

研究的目的:

  • 介绍SpectraFit,这是一个开源软件工具,旨在简化光谱峰值配件.
  • 通过集成的输出文件锁定系统来提高数据的准确性,透明度和可重复性.

主要方法:

  • 开发了SpectraFit作为命令行接口 (CLI) 和Jupyter笔记本工具,用于Linux,Windows和MacOS.
  • 实现了一个输出文件锁定系统,以整合输入数据,结果和配套模型.
  • 使用铁硫二次体的X射线吸收光谱 (XAS) 证明了应用,同时适应多个数据集.

主要成果:

  • SpectraFit提供了一个用户友好的界面,用于高效的光谱数据拟合.
  • 文件锁定系统确保数据完整性,并促进透明度.
  • 该工具同时作为黑盒和白盒解决方案,用于高级数据处理.

结论:

  • SpectraFit显著简化了光谱峰值适配过程.
  • 提供了一个标准化的平台来共享配合模型,提高光谱学中的透明度和可重复性.
  • 鼓励在化学分析领域的合作和创新.