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相关概念视频

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
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Estimation of the Physical Quantities01:05

Estimation of the Physical Quantities

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On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
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NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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¹³C NMR: ¹H–¹³C Decoupling01:04

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The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
1.1K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
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Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
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贝叶斯优化用于从F ENDOR光谱中估计超细合.

H Wiechers1, A Kehl2, M Hiller2

  • 1Felix-Bernstein-Institute for Mathematical Statistics in the Biosciences, Georgia-Augusta-University, Goldschmidtstr. 7, D-37077 Göttingen, Germany.

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概括

这项研究引入了贝叶斯优化来改进电子核双共振 (ENDOR) 频谱分析用于核自旋检测. 这种方法提高了使用-19 (19F) 标签确定生物分子内的距离的准确性.

关键词:
贝叶斯优化是贝叶斯的优化.在EPR中使用EPR.电子核的双重共振是电子的核共振.标签上的.最小的正方形适配.频谱模拟的使用方法

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科学领域:

  • 磁共振光谱学 磁共振光谱学
  • 生物物理化学 生物物理化学
  • 计算化学计算化学

背景情况:

  • 电子核双共振 (ENDOR) 光谱对于检测偏磁中心附近的核旋转及其超细相互作用至关重要.
  • -19 (19F) 核标签为生物分子中基于ENDOR的距离测定提供了潜力,补充了脉冲二极光谱学.
  • 在ENDOR中进行光谱分析是具有挑战性的,原因是参数空间大,共振宽,以及在高EPR频率下从化学转移异性变态扩展的潜力.

研究的目的:

  • 检查一种统计方法来优化19F ENDOR频谱中的参数拟合.
  • 在ENDOR光谱分析中实现贝叶斯优化以实现快速的全球参数搜索.
  • 在初始贝叶斯优化后,使用基于梯度的程序来改进参数拟合.

主要方法:

  • 使用了两个氧化模型系统进行实验性263 GHz 19F ENDOR光谱分析.
  • 应用贝叶斯优化,以获得高效的全局参数搜索,且事先知识最小.
  • 采用基于梯度的拟合程序来改进参数估计.
  • 开发了一种加速模拟程序,用于分析双旋和三旋系统.

主要成果:

  • 证明贝叶斯优化之后以梯度为基础的拟合为氧化物-系统提供了物理上合理的解决方案.
  • 展示了使用密度函数理论 (DFT) 预测区分类似损失函数的最小值的能力.
  • 该方法成功地为确定参数提供了随机错误估计.

结论:

  • 拟议的统计方法,结合贝叶斯优化和梯度基拟合,显著改善了19F ENDOR光谱分析.
  • 这种方法提高了使用19F标签的生物分子距离测定的准确性和可靠性.
  • 未来的工作重点是进一步开发和应用这种优化的ENDOR光谱分析技术.