蒙特卡罗无信息变量消除法和支持向量回归法联合太赫兹时域光谱(THz-TDS)定量测定红参中掺假蔗糖

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2022-02-27 DOI:10.1155/2022/5847819
Shubao Pan, Huo Zhang, Zhi Li, Tao Chen, Xianhua Yin
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引用次数: 4

摘要

本文介绍了用太赫兹光谱法测定红参中掺假物蔗糖含量的方法。采用太赫兹时域光谱法(THz-TDS)对6种掺假浓度的红参进行了检测。分别利用主成分分析(PCA)和蒙特卡罗无信息变量消去法(MCUVE)提取太赫兹光谱曲线信息,然后分别利用偏最小二乘回归(PLSR)和支持向量回归(SVR)进行定量分析。由于考虑了红参样品太赫兹光谱曲线中的非线性线因子,MCUVE-SVR具有较高的相关系数(>0.99)和预测偏差比(>7.4),偏差均方根误差(<1.2%)和偏倚(<0.05%)。结果表明,MCUVE-SVR可作为太赫兹光谱检测红参中蔗糖含量的一种理想的定量分析方法。
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Quantitative Determination of Sucrose Adulterated in Red Ginseng by Terahertz Time-Domain Spectroscopy (THz-TDS) with Monte Carlo Uninformative Variable Elimination (MCUVE) and Support Vector Regression (SVR)
This paper introduces a method to detect the content of sucrose, an adulterant of red ginseng, based on terahertz spectroscopy. Experiments were carried out on red ginseng with 6 levels of adulterated concentrations using terahertz time-domain spectroscopy (THz-TDS). We separately extracted the information of the terahertz spectral curve by principal component analysis (PCA) and Monte Carlo uninformative variable elimination (MCUVE) and then separately performed quantitative analysis by partial least squares regression (PLSR) and support vector regression (SVR). Because the nonlinear line factor in the terahertz spectral curve of red ginseng samples is considered, the MCUVE-SVR has high correlation coefficient (>0.99) and ratio prediction to deviation (>7.4), low root means square error of deviation (<1.2%), and Bias (<0.05%). The results prove that MCUVE-SVR can be regarded as an ideal quantitative analysis method in the detection of sucrose incorporation in red ginseng by terahertz spectroscopy.
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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