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相关概念视频

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

632
The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
632
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

544
A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
544
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

826
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
826
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

1.3K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.3K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

34.0K
sp3d and sp3d 2 Hybridization
34.0K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

47.6K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
47.6K

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相关实验视频

Updated: Sep 19, 2025

Gradient Echo Quantum Memory in Warm Atomic Vapor
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使用半经验量子化学的转移学习深度拉曼模型.

Jawad Kamran1,2, Julian Hniopek1,2, Thomas Bocklitz1,2

  • 1Institute of Physical Chemistry, Friedrich Schiller University Jena, Helmholtzweg 4, 07743 Jena, Germany.

Journal of chemical information and modeling
|June 18, 2025
PubMed
概括

研究人员生成模拟的拉曼光谱来预训练深度学习模型,克服生物光子学中的数据限制. 这种方法提高了模型的概括性,并降低了光谱分析的计算成本.

科学领域:

  • 生物光子学 生物光子学
  • 频谱学是一种光谱学.
  • 计算化学计算化学

背景情况:

  • 拉曼光谱在最小的样本准备过程中提供了特定的分子信息.
  • 它的应用广泛,通常由化学测量,机器学习 (ML) 和深度学习 (DL) 增强.
  • 一个关键的挑战是缺乏大型的,独立的拉曼光谱数据库,阻碍了模型训练和通用性.

研究的目的:

  • 为了解决拉曼光谱中的数据稀缺问题,深度学习模型培训.
  • 利用合成数据开发一个可扩展的光谱分析框架.
  • 提高深度拉曼模型的概括性和降低计算成本.

主要方法:

  • 使用半经验量子化学方法生成模拟的振动光谱.
  • 在大型合成光谱数据集上预训练深度学习模型.
  • 在较小的实验细菌拉曼光谱数据集上微调预训练模型.
  • 使用转移学习技术.

主要成果:

  • 合成数据使深度学习模型的高效预训练成为可能.
  • 转移学习实现了与从头开始训练的模型可比的性能.
  • 这种方法显著降低了计算成本.

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  • 验证了合成数据对于深度拉曼模型开发的实用性.
  • 结论:

    • 合成数据生成是深度拉曼模型预训练的可行策略.
    • 转移学习为光谱分析提供了一个可扩展和具有成本效益的框架.
    • 这种方法在生物光子学中对资源有限的环境特别有益.