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相关概念视频

Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

1.3K
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...
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Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview01:19

Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview

792
In inductively coupled plasma–mass spectrometry (ICP–MS), an inductively coupled plasma (ICP) torch is used as an atomizer and ionizer. Solid samples are dissolved and volatilized before being introduced into the high-temperature argon plasma, while solution samples are nebulized and passed through the high-temperature argon plasma. Plasma dissociates the analytes and ionizes their component atoms to form a mixture of positive ions and molecular species. The positive ions are then...
792
Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

1.1K
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and signal-to-noise ratio for the analyte. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.
Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called collision-induced...
1.1K
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

825
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
825
Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences01:20

Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences

516
Inductively coupled plasma–mass spectrometry (ICP–MS) is a highly selective and sensitive technique for accurate elemental analysis. Though the analysis of ICP–MS mass spectra is comparatively straightforward, it is affected by spectroscopic and non-spectroscopic interferences. Spectroscopic interferences arise when the plasma contains ionic species with an m/z value the same as the analyte ion. Spectroscopic interference can be categorized as isobaric, polyatomic ions, and...
516
Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

5.4K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass.  One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
5.4K

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ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
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带有羽毛的SANS Spectra:对元推理的实施和应用

Henrique M Cezar1, Michele Cascella1

  • 1Hylleraas Centre for Quantum Molecular Sciences and Department of Chemistry, University of Oslo, PO Box 1033 Blindern, 0315 Oslo, Norway.

Journal of chemical information and modeling
|August 8, 2023
PubMed
概括

这项研究引入了一个新的PLUMED扩展,用于计算小角度中子散射 (SANS),以增强软物质的分子模拟. 该方法改进了结构采样,使模拟能够更准确地匹配实验SANS数据.

科学领域:

  • 软物质物理学 软物质物理学
  • 计算化学计算化学
  • 生物物理学的生物物理.

背景情况:

  • 小角度散射 (SAS) 对于软物质的研究至关重要.
  • 对于SAS数据的详细分析,通常需要分子模拟.
  • PLUMED是用于增强分子模拟的广泛使用的软件.

研究的目的:

  • 在PLUMED中实现一个小角度中子散射 (SANS) 计算.
  • 为了实现软物质系统的增强采样和数据处理.
  • 使用元推理方法将SANS数据与分子模拟集成.

主要方法:

  • 开发一个用于SANS计算的PLUMED扩展.
  • 包含一个分辨率功能,用于涂抹SANS强度.
  • 将元推理方法应用于偏差模拟对实验SANS光谱的应用.
  • 粗粒度模拟β-octylglucoside和dodecylphosphocholine小粒的研究.

主要成果:

  • PLUMED 扩展成功计算了 SANS 强度.
  • 超推理SANS偏差驱动模拟以匹配实验数据.
  • 模拟显示微粒分裂和改变形状,以同意实验参考.

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  • 该方法与全原子模型和粗粒模型兼容.
  • 结论:

    • 新的PLUMED扩展方便准确的SANS数据分析和模拟偏差.
    • 与SANS的元干涉有效地指导软物质系统的模拟.
    • 这种方法增强了用于实验验证的分子模拟的预测能力.