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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1 290~1 280,730~714,700~690,660~650,465~460,455~445,405~385 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 4~0.999 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。
Study to explore the application of Raman spectroscopy of five kinds of Ca-containing CO 3 Chinese medicine for rapid determination. Experiments were collected from different sources of fish brain stone, goose pipe stone, flower stone, South Han Shuishi, stalactites and laboratory homemade CaCO3 content of different ingredients, a total of 67 batches of samples Raman spectra determined by EDTA titration Value as a reference, based on the determination of the Raman spectral bands of the above five traditional Chinese medicines, an improved combinatorial interval partial least-squares (si PLS) method was used to optimize the characteristic spectral bands, 1 280,730 ~ 714,700 ~ 690,660 ~ 650,465 ~ 460,455 ~ 445,405 ~ 385 cm-1, the quantitative analysis model of CaCO 3 was established, and the model was evaluated and verified. The established model of CaCO3 mass fraction of 0.465 4 ~ 0.999 7, the prediction result is good, the average relative deviation of the model predictive value and the reference value of 2.71%, the average recovery rate of 100.46%. The results show that the CaCO3 Raman spectroscopic quantitative model established by the improved si PLS optimization is better than the initial spectral model. This model can be used for the rapid determination of CaCO 3 content in five kinds of traditional Chinese medicines .