中国中药杂志

2015, v.40(18) 3608-3615

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基于改进siPLS法建立5种含CaCO_3中药的拉曼光谱定量模型
Quantitative models of Raman spectroscopy for five kinds of traditional Chinese medicine containing CaCO_3 based on an improved siPLS

陈龙;袁明洋;明晶;刘义梅;黄必胜;陈科力;
CHEN Long;YUAN Ming-yang;MING Jing;LIU Yi-mei;HUANG Bi-sheng;CHEN Ke-li;Key laboratory of Traditional Chinese Medicine Resource and Compound Prescription,Hubei University of Chinese Medicine;Wuhan Hospital of Traditional Chinese Medicine Wuhan Research Institute of Traditional Chinese Medicine State Administration of Traditional Chinese Medicine Level 3 Laboratory of Traditional Chinese Medicine;

摘要(Abstract):

研究探索应用拉曼光谱技术对5种含Ca CO3中药进行快速含量测定。实验采集不同来源的鱼脑石、鹅管石、花蕊石、南寒水石、钟乳石及实验室自制的不同Ca CO3含量的药材配比品,共67批样品的拉曼光谱,以EDTA滴定法测定值为参照,在确定上述5种中药拉曼特征谱段的基础上,采用一种改进的组合区间偏最小二乘法(si PLS)对特征谱段进行优化,确定建模谱段为1 2901 280,7301 280,730714,700714,700690,660690,660650,465650,465460,455460,455445,405445,405385 cm-1,建立Ca CO3定量分析模型,并对模型进行评价及验证。所建定量模型对Ca CO3质量分数在0.465 4385 cm-1,建立Ca CO3定量分析模型,并对模型进行评价及验证。所建定量模型对Ca CO3质量分数在0.465 40.999 7,预测结果良好,模型预测值与参照值的平均相对偏差2.71%,平均回收率100.46%。结果表明:利用改进的si PLS优化所得特征谱段建立的Ca CO3拉曼光谱定量分析模型相对于初始谱段所建模型效果较好,该模型可用于对5种中药的Ca CO3含量的快速测定。
The aim of this paper is to apply Raman spectroscopy technique to develop rapid quantitative models for five kinds of Traditional Chinese Medicine containing Ca CO3. In the experiment,Raman spectras of 67 batch of sample including Otolithum Sciaenae,Galaxeae Os,Ophicalcitum,Calcite,Stalactite and their mixture which had different content of Ca CO3 were collected,and the quantitative models were established by using an improved si PLS to optimize the characteristic spectral bands and using the Ca CO3 contents which were measured by EDTA titration method as references. Compared with the results by EDTA titration,the established quantitative model for Ca CO3 content showed a prediction result that the average relative deviation of the prediction results is 2. 71% and the average recovery rate was 100. 46%,when the content is between 0. 465 4-0. 999 7,and when the characteristic spectral bands of1 290-1 280,730-714,700-690,660-650,465-460,455-445,405-385 cm- 1had been optimized. The result also showed that the model using Raman spectroscopy and based on an improved si PLS can get a rapid determination for contents of 5 kinds of Traditional Chinese Medicine containing Ca CO3.

关键词(KeyWords): 拉曼光谱;CaCO3;siPLS;特征谱段优化;定量模型
Raman spectroscopy;CaCO3;siPLS;optimization of characteristic spectral bands;quantitative model

Abstract:

Keywords:

基金项目(Foundation): 武汉市2012年高新技术产业发展行动计划生物技术与新医药专项(201260523193)

作者(Authors): 陈龙;袁明洋;明晶;刘义梅;黄必胜;陈科力;
CHEN Long;YUAN Ming-yang;MING Jing;LIU Yi-mei;HUANG Bi-sheng;CHEN Ke-li;Key laboratory of Traditional Chinese Medicine Resource and Compound Prescription,Hubei University of Chinese Medicine;Wuhan Hospital of Traditional Chinese Medicine Wuhan Research Institute of Traditional Chinese Medicine State Administration of Traditional Chinese Medicine Level 3 Laboratory of Traditional Chinese Medicine;

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