基于PCA及PLS-DA算法分析决明子炒制前后化学成分的变化  

Analysis of changes of chemical components in Semen cassiae before and after frying based on PCA and PLS-DA algorithms

作　　者：邹妍 鄢海燕 ZOU Yan;YAN Hai-yan(School of Chemical Science and Technology,Pharmacy School of Yunnan University,Yun-nan Kunming 650091,China;Pharmacy School of Wannan Medical College,Anhui Wuhu 241002,China)

机构地区：[1]云南大学化学科学与工程学院药学院,云南昆明650091 [2]皖南医学院药学院,安徽芜湖241002

出　　处：《中国医院药学杂志》2018年第19期2027-2030,共4页Chinese Journal of Hospital Pharmacy

摘　　要：目的:分析决明子炒制前后化学成分的变化规律,筛选影响决明子炒制前后主要差异的物质基础。方法:采用HPLC-PDAD技术建立决明子及炒决明子的化学指纹图谱,利用《中药色谱指纹图谱相似度评价系统》进行Mark峰匹配,以SIMCA-P11.0统计软件进行主成分分析(principal component analysis,PCA)及偏最小二乘判别分析(partial least-squares discriminant analysis,PLS-DA),建立决明子及炒决明子PCA模型和PLC-DA模型,获取得分图和载荷图及Variable Importance(VIP)值,筛选并分析影响决明子炒制前后主要差异的物质基础。结果:构建了决明子及炒决明子的PCA(R2X=0.844,Q2=0.667)和PLC-DA(R2Y=0.944,Q2=0.861)模型,筛选出VIP值大于1的7个色谱峰。与决明子相比,炒决明子的色谱峰的峰面积均增大,且有显著性差异(P<0.01),其中保留时间为54.189 min,VIP值为1.395 6的色谱峰为大黄素。结论:决明子炒制前后化学成分的含量发生改变。保留时间为58.252,62.825 min的成分(待分离鉴定)和大黄素为影响决明子炒制前后差异的主要物质基础。OBJECTIVE To analyze the variation law of chemical components in Semen Cassiae before and after frying,and to screen the material basis for the main difference of Semen Cassiae before and after frying.METHODS The chemical fingerprints of Semen Cassiae and fried Semen Cassiae were established by HPLC-PDAD,the peaks matching data were retrieved by using the similarity evaluation system for chromatographic fingerprints of traditional Chinese Medicine,to establish the PCA model and the PLC-DA model of Semen Cassiae and fried Semen Cassiae by using SIMCA-P11 statistical software for principal component analysis（PCA）and partial least squares discriminant analysis（PLS-DA）,and to get the score chart,load chart and importance variable（VIP）value,thus to screen and analyze the material basis affecting the main differences of Semen Cassiae before and after frying.RESULTS The PCA（R2 X=0.844,Q2=0.677）model and PLS-DA（R2 Y=0.944,Q2=0.861）model were established,and 7 chromatographic peaks with VIP value〉1 were screened out.Compared with Semen Cassiae,the peak area of the chromatographic peaks of fried Semen Cassiae all increased significantly（P〈0.01）.Among them,emodin had a chromatographic peak with retention time of 54.189 min and VIP value of 1.395 6.CONCLUSION The content of chemical components in Semen Cassiae before and after frying has changed.The components with retention time at 58.252 min and 62.825 min（to be separated and identified）and emodin are the main material basis affecting the difference of Semen Cassiae before and after frying.

关 键 词：主成分分析法 偏最小二乘判别分析法 决明子 炒决明子 化学成分 

分 类 号：R927[医药卫生—药学]