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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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NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

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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...
1.5K
NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences01:17

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

807
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.
807
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

213
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
213
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...
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Applications Of NMR In Biology01:25

Applications Of NMR In Biology

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Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics  for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.
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加速纯转移NMR光谱与深度学习

Haolin Zhan1,2, Jiawei Liu1, Qiyuan Fang1

  • 1Department of Biomedical Engineering, Anhui Province Key Laboratory of Measuring Theory and Precision Instrument, School of Instrument Science and Optoelectronics Engineering, Hefei University of Technology, Hefei 230009, China.

Analytical chemistry
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概括
此摘要是机器生成的。

深度学习 (DL) 通过快速可靠地重建高分辨率光谱来加速纯转移核磁共振 (NMR) 光谱学. 这种方法克服了长时间的实验时间,并减少了对更广泛的化学应用的硬件需求.

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科学领域:

  • 分析化学 分析化学
  • 频谱学是一种光谱学.
  • 计算化学的计算化学

背景情况:

  • 纯转移核磁共振 (NMR) 光谱为化学分析提供了至关重要的高光谱分辨率.
  • 传统的纯转移核磁共振方法通常需要长时间的实验时间,这限制了它们的实际应用.
  • 在NMR中加速获取对于增加化学研究的吞吐量至关重要.

研究的目的:

  • 证明深度学习 (DL) 的可行性,以快速高质量重建纯转移NMR光谱.
  • 开发一个DL协议,能够减轻 undersampling 文物和解决距离很近的峰值.
  • 为了能够加速获取纯转移NMR数据而不会损害光谱质量.

主要方法:

  • 实施一个深度学习 (DL) 协议,用于纯转移NMR光谱重建.
  • 在模拟数据上训练一个轻量级的神经网络,以尽量减少计算资源需求.
  • 使用M-to-S策略来增强DL模型的概括能力.

主要成果:

  • 在重建的纯转移NMR光谱中成功消除了亚样本化人工物.
  • 改进了分辨率,可以区分具有密切化学转移的峰值.
  • 在标准个人电脑上展示令人满意的重建性能,减少对广泛训练数据和高性能硬件的需求.

结论:

  • 深度学习提供了一种可行的方法,可以加速纯转移NMR采集并提高光谱质量.
  • 开发的轻量级DL模型为常规化学分析提供了一个实用的解决方案,即使使用有限的计算资源也可以使用.
  • 这项研究代表了在NMR光谱学中广泛采用DL的重大进展,用于各种化学应用.