深度学习辅助的拉曼光谱分析用于精确区分结构上非常相似的CA系列合成大麻素
Yuwan Du1, Wenlong Li1, Yuan Liu1,2
1Xinjiang Key Laboratory of Trace Chemical Substances Sensing, Xinjiang Joint Laboratory of Illicit Drugs Control, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011, China.
Analytical chemistry
|May 12, 2025
概括
通过拉曼光谱和具有注意力机制的CNN算法,可以准确识别结构相似的合成大麻素 (SC). 这种方法通过关注微妙的结构差异来加强歧视,提高公共安全.
科学领域:
- 法医化学 法医化学
- 分析化学 分析化学
- 频谱学是一种光谱学.
背景情况:
- 精确识别合成大麻素 (SCs) 对于公共健康和安全至关重要,因为它们的结构相似性和低活性化学组.
- 拉曼光谱提供结构指纹信息,但需要对复杂混合物和微妙差异进行算法分析.
研究的目的:
- 使用拉曼光谱数据,开发一种准确的方法来区分密切相关的合成大麻素 (CA系列).
- 利用先进的算法,特别是具有注意力机制的卷积神经网络 (CNN),进行增强的光谱分析.
主要方法:
- 利用拉曼光谱法从CA系列合成大麻素中获得振动光谱数据.
- 开发并应用了CNN算法,其中包含了注意力机制来分析光谱数据.
- 关注机制的重点是确定和加强SCs内部微妙的结构差异的意义.
主要成果:
- 实现了CA系列SC的准确识别和区分,即使那些仅仅以单个化学组相差.
- 注意力机制有效地突出了与特定结构变异相对应的光谱特征.
- 建立了光谱峰和分子结构之间的明确相关性,有助于物质的差异化.
结论:
- 建议的CNN算法与注意力机制提供了一个强大的方法,以Raman光谱为基础,对结构相似的合成大麻素进行分化.
- 这种方法提高了在亚分子水平上对光谱信息的理解.
- 提供了一个有价值的研究范式,用于将先进的AI驱动的光谱分析应用于法医科学和化学识别.
相关概念视频
01:20Raman Spectroscopy: Overview
267
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...
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
267
01:26Raman Spectroscopy Instrumentation: Overview
247
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...
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...
247
01:26Spectroscopy of Carboxylic Acid Derivatives
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Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
2.2K
01:15High-Resolution Mass Spectrometry (HRMS)
1.1K
The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
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01:03IR Frequency Region: Fingerprint Region
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IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
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