近红外光谱结合不同偏最小二乘法测定乳块消片醇沉液中丹参素和橙皮苷含量  

Determining Danshensu and Hesperidin in Rukuaxiaopian Using Near-Infrared Spectroscopy

作　　者：刘冰[1] 毕开顺[1] 孙立新[1] 史新元[2] 乔延江[2] 刘珍清[2] 

机构地区：[1]沈阳药科大学药学院,沈阳100106 [2]北京中医药大学中药信息工程中心,北京100102

出　　处：《世界科学技术-中医药现代化》2009年第3期388-394,共7页Modernization of Traditional Chinese Medicine and Materia Medica-World Science and Technology

基　　金：北京市科技计划课题资助项目(D02050040040111):乳块消片生产过程质量控制体系的研究与建立;负责人:乔延江

摘　　要：目的:应用近红外分析技术结合化学计量学方法建立中药乳块消片醇沉液中丹参素和橙皮苷含量测定的新方法。方法:采用Sample set Partitioning based on jointx-ydistance(SPXY)法对训练集样本和预测集样本进行划分,应用不同的偏最小二乘方法进行有效波段范围选择以及建立定量校正模型,分别比较了间隔偏最小二乘算法(interval partial least squares,iPLS),组合间隔偏最小二乘算法(Synergy interval partial least squares,SiPLS),向后间隔偏最小二乘算法(backward interval partial least squares,BiPLS),窗口移动偏最小二乘算法(moving window partial least squares,MWPLS)。结果:丹参素采用SiPLS三个区间组合、橙皮苷采用SiPLS四个区间组合建立的回归模型性能最好,预测相关系数(R)分别为0.9956和0.9940,交互验证误差均方根(RMSECV)分别为0.0096和0.0083,预测误差均方根(RMSEP)为0.0062和0.0074。结论:该近红外光谱法对丹参素和橙皮苷含量预测结果较好,且方便快捷、无前期预处理和无污染,为中药生产过程的在线检测提供了依据。This study works on a new approach to determine the content of Danshensu and hesperidin in Rukuaxiaopian, a traditional Chinese medicine, using the combined near-infrared and ChemoMetrical techniques. Both training set samples and predicted set samples were partitioned using SPXY technique （Sample set Partitioning based on joint x-y distance）. Different interval partial least square （iPLS） schemes were employed to define the valid wavelengths and to set up a quantitative calibration model. A comparison was made between interval partial least squares, Synergy interval partial least squares （SiPLS）, backward interval partial least squares （BiPLS）, and moving window partial least squares （MWPLS）. Study results show that the 3-SiPLS combination and g-SiPLS combination are most desirable for Danshensu and hesperidin respectively in regression performance. The predicted correlation coefficient （R） sat at 0.9956 and 0.9940 respectively, with RMSECV at 0.0096 and 0.0083, and RMSEP at 0.0062 and 0.0074. It is concluded that the near-infrared technique is useful for predicting the content of Danshensu and hesperidin in a simple, fast, and environment friendly manner. It provides evidences for online TCM tests.

关 键 词：近红外光谱法 丹参素 橙皮苷 SPXY法 偏最小二乘法 在线检测 

分 类 号：R284.1[医药卫生—中药学] R971.1[医药卫生—中医学]