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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...
1.0K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.3K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.3K
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

666
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
666
NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences01:17

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

798
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.
798
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

705
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
705
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

692
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...
692

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Updated: Jun 30, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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尽快:为拥挤的多维固态NMR光谱提供一个自动顺序分配程序.

Bo Chen1

  • 1Department of Physics, University of Central Florida, Orlando 32816, USA.

Journal of magnetic resonance (San Diego, Calif. : 1997)
|March 24, 2024
PubMed
概括
此摘要是机器生成的。

我们开发了一个自动序列分配程序 (ASAP),以简化复杂的固态NMR (ssNMR) 频谱. 这种工具有助于为缺乏晶体秩序的大型蛋白质分配信号,加速研究.

关键词:
多维光谱学多维光谱学这是NMR的NMR.顺序的分配分配 顺序的分配

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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科学领域:

  • 生物物理学的生物物理.
  • 结构生物学 结构生物学
  • 核磁共振光谱学 核磁共振光谱学

背景情况:

  • 固态NMR (ssNMR) 光谱对于确定不能结晶的蛋白质的结构至关重要.
  • 在拥挤的ssNMR光谱中分配信号是结构分析中的一个重要瓶.
  • 不完整的侧链共振检测和光谱重叠使准确的ssNMR信号分配变得复杂.

研究的目的:

  • 在ssNMR频谱中开发一个用于序列信号分配的自动化程序.
  • 为了应对频谱拥堵和ssNMR中不完整的共振数据所带来的挑战.
  • 使用ssNMR加速大型非晶体蛋白质的结构分析.

主要方法:

  • 开发了一个自动顺序分配程序 (ASAP).
  • ASAP将自动残留类型分配策略 (ARTIST) 与蒙特卡洛模拟回火 (MCSA) 集成在一起.
  • 输入包括来自NCACX光谱,NCOCX峰值列表和蛋白质序列的残留物类型分配 (RTA).

主要成果:

  • ASAP在ssNMR频谱的信号分配方面表现出强的表现.
  • 该程序有效地克服了来自光谱拥堵和不完整的侧链共振的挑战.
  • ASAP显著加快了对大型蛋白质 (>200个残留物) 的信号分配.

结论:

  • 在具有挑战性的ssNMR频谱中,ASAP为自动化信号分配提供了强大的解决方案.
  • 这种方法提高了对难以结晶的大型蛋白质的结构确定效率.
  • 开发的程序有助于ssNMR在结构生物学中的更广泛应用.