一种使用拉曼光谱与CWT相结合的多种物质定量测定的新方法
Si-Wei Yang1, Yuhao Xie1, Jia-Zhen Liu1
1College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China.
概括
这项研究引入了一种新的工作流程,用于快速识别和测量使用拉曼光谱的混合溶液. 该方法可以准确地预测多种物质的度同时,超越现有的技术.
科学领域:
- 分析化学 分析化学
- 频谱学是一种光谱学.
- 机器学习 机器学习
背景情况:
- 在化学分析中,准确识别和量化混合溶液至关重要.
- 目前的拉曼光谱法与同时多组分度预测有困难.
研究的目的:
- 开发一种新的工作流程,用于快速定性和定量检测混合溶液.
- 用甲醇-乙醇混合物来证明工作流的优越性.
- 通过拉曼光谱来解决同时进行多物质度分析的局限性.
主要方法:
- 使用连续波形变换 (CWT) 将拉曼光谱转换为图像.
- 采用MobileNetV3与增强的多标签和多通道同步用于度预测.
- 利用转移学习和多阶段培训来进行准确的定量分析.
主要成果:
- 在甲醇和乙醇度预测中获得了大于0.999的确定系数 (R2).
- 与传统和其他深度学习模型相比,在平均绝对百分比误差 (MAPE) 和相对标准偏差 (RSD) 中表现出卓越的性能.
- 成功实现了对多种混合物度的同时预测,这是一个显著的进步.
结论:
- 拟议的工作流为混合解决方案提供了卓越的分析能力.
- 这种非破坏性,自动化和高度准确的方法推进了拉曼光谱应用.
- 工作流提供了一个可靠的解决方案,用于同时对多个组件进行定量分析.
相关概念视频
Raman Spectroscopy: Overview
365
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...
365
Raman Spectroscopy Instrumentation: Overview
331
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...
331
High-Resolution Mass Spectrometry (HRMS)
1.3K
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...
1.3K
Mass Spectrometry: Complex Analysis
760
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
760


