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相关概念视频

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

350
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...
350
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

321
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...
321
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

737
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...
737
Quantitative Analysis01:12

Quantitative Analysis

267
Quantitative analysis is a technique for measuring the amount of specific constituents in a sample. When the sample's composition is unknown, qualitative analysis is performed first to identify its components, which ensures that the correct substances are measured during the quantitative phase.
In quantitative analysis, two key measurements are made: the sample quantity and a property proportional to the amount of the analyte (the substance being analyzed). This forms the basis of the...
267
Classification of Titrimetric Analysis Based on Reaction Types01:01

Classification of Titrimetric Analysis Based on Reaction Types

738
Titrimetric analysis in solution chemistry involves measuring the volume of solutions and is often called volumetric analysis. The standard solution of known concentration in the burette is called the titrant, whereas the solution of unknown concentration in the flask is called the analyte, or titrand. Titrimetric analyses can be classified into four types based on the reactions between the titrant and analyte.
Titrations between an acid and a base lead to neutralization reactions that form...
738
Sample Preparation for Analysis: Advanced Techniques01:08

Sample Preparation for Analysis: Advanced Techniques

312
Accurate analysis of complex samples often requires advanced preparation techniques to achieve reliable and reproducible results. Samples containing inorganic or organic materials can be challenging to dissolve or decompose effectively. Standard sample preparation methods include acid digestion, fusion, dry ashing, and wet digestion.
Acid digestion with strong acids is commonly used to dissolve inorganic materials that are insoluble (do not dissolve) in water. This method can be useful for...
312

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相关实验视频

Updated: Jun 18, 2025

Resolving Water, Proteins, and Lipids from In Vivo Confocal Raman Spectra of Stratum Corneum through a Chemometric Approach
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XGBoost算法使用拉曼光谱学辅助多组件定量分析.

Qiaoyun Wang1, Xin Zou2, Yinji Chen2

  • 1College of Information Science and Engineering, Northeastern University, Shenyang, Liaoning Province 110819, China; Hebei Key Laboratory of Micro-Nano Precision Optical Sensing and Measurement Technology, Qinhuangdao 066004, China.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
|August 2, 2024
PubMed
概括
此摘要是机器生成的。

一种新的 eXtreme Gradient Boosting (XGBoost) 预处理方法增强了对葡萄糖,甘油和乙醇混合物的拉曼光谱分析. 这种方法提高了预测准确度,减少了文物,超过了传统方法.

关键词:
葡萄糖是一种葡萄糖.线性回归是一种线性回归.多层感知器多层感知器拉曼光谱法 拉曼光谱法在XGBoost中使用.

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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.
  • 机器学习 机器学习

背景情况:

  • 拉曼光谱对于分析化学混合物至关重要.
  • 预处理对于减少文物和提高光谱数据预测准确度至关重要.
  • 现有的预处理方法可能无法完全解决多组分光谱的复杂性.

研究的目的:

  • 为拉曼光谱开发和评估一种 eXtreme Gradient Boosting (XGBoost) 预处理方法.
  • 在混合溶液中定量分析葡萄糖,甘油和乙醇度.
  • 评估XGBoost预处理与线性回归 (LR) 和多层感知器 (MLP) 模型相结合时的性能提升.

主要方法:

  • 开发了一种用于拉曼光谱的 eXtreme Gradient Boosting (XGBoost) 预处理技术.
  • 集成的XGBoost预处理与线性回归 (X-LR) 和多层感知器 (X-MLP) 模型.
  • 通过比例图利用超参数调整,并使用R2,RMSEC和RMSEP指标评估模型.

主要成果:

  • XGBoost预处理方法显著提高了预测性能,并减少了拉曼光谱中的工件.
  • 两种X-LR和X-MLP模型都表现出增强的准确性和概括能力.
  • 对于LR和MLP模型,XGBoost预处理的性能优于其他测试方法.

结论:

  • 开发的XGBoost预处理方法为拉曼光谱分析提供了强大而可靠的方法.
  • 这种技术有效地提高了葡萄糖,甘油和乙醇混合物的定量分析.
  • XGBoost预处理代表了化学传感应用的光谱数据分析的重大进步.