高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (1): 39.

• 研究论文 • 上一篇    下一篇

中药材三七提取液近红外光谱的支持向量机回归校正方法

瞿海斌, 刘晓宣, 程翼宇   

  1. 浙江大学药物信息学研究所, 杭州 310027
  • 收稿日期:2003-05-28 出版日期:2004-01-24 发布日期:2004-01-24
  • 通讯作者: 程翼宇(1958年出生),男,博士,教授,博士生导师,从事药物分析学及化学信息学研究.
  • 基金资助:

    国家“十五”重大科技攻关项目(批准号:2001BA701A01);国家重点基础研究发展规划项目(批准号:G1999054405,G1999054408)资助

A Method for Analysis of Extracting Solution of Panax Notoginseng Using Near-infrared Spectroscopy and Support Vector Regression

QU Hai-Bin, LIU Xiao-Xuan, CHENG Yi-Yu   

  1. Pharmaceutical Informatics Institute, Zhejiang University, Hangzhou 310027, China
  • Received:2003-05-28 Online:2004-01-24 Published:2004-01-24

PDF (PC)

被引次数

188

摘要： 提出近红外光谱的支持向量机回归校正建模方法.以中药材三七渗漉提取液为实际分析对象,对其近红外光谱数据进行预处理和主成分分析后,用支持向量机回归算法建立人参皂苷Rg1,Rb1和Rd以及三七总皂苷的近红外光谱校正模型.以Rg1,Rb1和Rd的HPLC测定值及三七总皂苷的比色法测定值为参照,将本文方法与偏最小二乘回归和径向基神经网络建模方法相比较,结果表明,本文所建模型的预测准确性优于后两者,可推广应用于中药提取过程的近红外光谱分析.

关键词: 支持向量机, 近红外光谱, 三七分析, 过程分析化学, 多元校正

Abstract: A new method for building near-infrared spectroscopy(NIRS) calibration model using support vector regression(SVR) was proposed. After NIRS data of the extracting solution of Panax notoginseng herb were processed with pretreatment and principal component analysis, NIRS calibration models of ginsenoside Rg1,Rb1, Rd and panax notoginseng saponins(PNS) were built by using SVR. The reference measurements of ginsenoside were performed by HPLC method for ginsenoside Rg1,Rb1, Rd and colourimetric method for PNS. The proposed method was compared with partial least square regression(PLSR) and radial-basis function neural network(RBFNN) modeling methods. The results showed that the predictive accuracy of NIR calibration models built by SVR was much better than that of the models built by PLSR and RBFNN. Therefore, the method could be applied to NIR analysis for extraction process of Chinese medicine.

Key words: Support vector machine, Near infrared spectroscopy, Analysis of Panax notoginseng, Process analytical chemistry, Multivariate calibration

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