基于SIC算法的丹参醇提过程近红外定量模型更新研究  

SIC algorithm based model updating for near infrared analysis of Salvia miltiorrhiza alcohol extraction process

作　　者：贾帅芸 徐冰[1,2] 杨婵[1] 崔向龙 史新元[1,2] 乔延江[1,2] 

机构地区：[1]北京中医药大学中药信息工程研究中心,北京100029 [2]中药生产过程控制与质量评价北京市重点实验室,北京100029

出　　处：《中国中药杂志》2016年第5期823-829,共7页China Journal of Chinese Materia Medica

基　　金：北京市自然科学基金项目(7154217);中药生产过程控制与质量评价北京市重点实验室2015年度科技创新基地培育与发展专项(Z151100001615065);北京中医药大学自主课题(2015-JYB-XS063)

摘　　要：以丹参醇提过程为研究载体,采用离线方式采集过程样品的近红外光谱,并以HPLC测定值为参考值,采用偏最小二乘法建立丹参酮ⅡA的定量校正模型,对丹参提取过程进行监测。由于原药材批次间的质量差异性,会危及原有模型稳健性,基于此,该文首次将简单区间计算法(simple interval calculation,SIC)应用于中药提取过程近红外定量模型更新,且与random selection(RS)更新方法进行比较。基于SIC算法的更新结果:RMSECV,RMSEP,RPD分别为0.006 8 g·L-1,0.005 4 g·L-1,3.14;基于RS方法的更新结果:RMSECV,RMSEP,RPD分别为0.006 4 g·L-1,0.006 8 g·L-1,2.50。结果表明SIC比RS更优,为今后中药提取过程的质量控制与监测提供了研究基础。The near-infrared（ NIR） spectroscopy for offline monitoring of alcohol extraction process of Salvia miltiorrhiza was investigated,with high performance liquid chromatography（ HPLC） determination of value for reference. The partial least squares method was adopted to establish the tanshinone ⅡAquantitative calibration model,so as to detect extraction process of Salvia miltiorrhiza. Because the differences between batches of raw materials may endanger the robustness of the original model,the simple interval calculation（ SIC） was applied in updating the near-infrared quantitative model for traditional Chinese medicine extraction process for the first time,and compared with Random Selection（ RS） method. SIC＇s final updating results showed that root mean square with cross validation（ RMSECV）,root mean square error of prediction（ RMSEP） and residual predictive deviation（ RPD） of tanshinone ⅡAwere0. 006 8 g·L-1,0. 005 4 g·L-1and 3. 14,respectively; but RS＇ final updating results showed that RMSECV,RMSEP and RPD were 0. 006 4 g·L-1,0. 006 8 g·L-1and 2. 50,respectively. This study suggested that SIC is superior to RS,and provided a research foundation for quality control and monitoring of S. miltiorrhiza extraction process in the future.

关 键 词：丹参醇提过程 近红外 模型更新 SIC算法 偏最小二乘法 

分 类 号：R284.2[医药卫生—中药学]