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相关概念视频

NMR Spectrometers: Overview01:20

NMR Spectrometers: Overview

1.1K
NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
1.1K
NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences01:17

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

752
A pulse is a short burst of radio waves distributed over a range of frequencies that simultaneously excites all the nuclei in the sample. Upon passing a radio frequency pulse along the x-axis, the nuclei absorb energy corresponding to their Larmor frequencies and achieve resonance. This shifts the net magnetization vector from the z-axis toward the transverse plane. This angle of rotation of the magnetization vector, or the flip angle, is proportional to the duration and intensity of the pulse.
752
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

664
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
664
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

1.4K
The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
1.4K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.2K
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...
1.2K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
1.0K

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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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模拟器:一个跨平台,面向对象的软件包,用于快速固态NMR光谱模拟和分析.

Deepansh J Srivastava1, Matthew Giammar2, Maxwell C Venetos3

  • 1Hyperfine, Inc., Guilford, Connecticut 06437, USA.

The Journal of chemical physics
|December 2, 2024
PubMed
概括
此摘要是机器生成的。

MRSimulator是一个新的Python包,用于快速和多功能的核磁共振 (NMR) 光谱模拟. 它通过将复杂的旋转系统简化为个别的过渡路径来有效计算光谱.

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科学领域:

  • 固态核磁共振 (NMR) 光谱学
  • 计算机化学和光谱学.
  • 材料科学和特征的描述.

背景情况:

  • 核磁共振 (NMR) 光谱是确定分子结构和动态的强大技术.
  • 准确的NMR光谱模拟对于解释实验数据至关重要,特别是在固态NMR中.
  • 现有的模拟方法可能是计算密集型和范围有限的.

研究的目的:

  • 介绍MRSimulator,这是一个开源的Python包,用于模拟NMR光谱.
  • 为各种NMR条件 (静态,魔力角度,可变角度) 提供快速,多功能和可扩展的工具.
  • 为了实现高效的光谱分析,包括最小正方形的适配.

主要方法:

  • 开发一个名为MRSimulator的开源Python包.
  • 利用对称路径形式主义来简化旋转系统模拟.
  • 假设弱双极合和无旋转共振,以提高计算效率.
  • 限制连贯性转移到特定的旋转操作或人工混合以进一步优化.

主要成果:

  • 在光谱模拟中,MRSimulator 实现了很高的基准.
  • 该套件能够模拟一维和更高维的NMR光谱.
  • 实施的方法对于大多数常见的固态NMR技术是有效的.
  • 提供了使用最小正方形匹配的示例代码和光谱分析.

结论:

  • MRSimulator为NMR光谱模拟提供了一个易于使用,快速,多功能和可扩展的解决方案.
  • 该套件的效率源于利用对称路径和优化连贯传输.
  • 模拟器促进了先进的光谱分析,适用于广泛的固态NMR实验.