基于拉曼光谱技术的联苯苄唑药物有效成分的快速鉴定和生产溯源研究  

Rapid Identification of Active Ingredient and Geographic Traceability of Bifonazole Drugs by Raman Spectroscopy

作　　者：罗思恒 周志明 黄剑英 潘城 李玲玲 郑淑凤 张志敏[5] 刘国坤 LUO Si-Heng;ZHOU Zhi-Ming;HUANG Jian-Ying;PAN Cheng;LI Ling-Ling;ZHENG Shu-Feng;ZHANG Zhi-Min;LIU Guo-Kun(State Key Laboratory for Physical Chemistry of Solid Surfaces,College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China;State Key Laboratory of Marine Environmental Science,College of the Environment and Ecology,Xiamen University,Xiamen 361102,China;Xiamen Food and Drug Quality Inspection Institute,Xiamen 361102,China;China National Quality Supervision and Testing Center for Processed Food(Fuzhou),Fujian Inspection and Research Institute for Product Quality,Fuzhou 350002;College of Chemistry and Chemical Engineering,Central South University,Changsha 410083,China)

机构地区：[1]厦门大学化工系,固体表面物理化学国家重点实验室,厦门361005 [2]厦门大学环境与生态学院,近海海洋环境科学国家重点实验室,厦门361102 [3]厦门市食品药品质量检验研究院,厦门361102 [4]国家加工食品质量监督检验中心(福州),福建省产品质量检验研究院,福州350002 [5]中南大学化学化工学院,长沙410083

出　　处：《分析化学》2020年第9期1210-1218,I0001,I0002,共11页Chinese Journal of Analytical Chemistry

基　　金：国家重点研发计划项目(No.2018YFC0807201);厦门市科技计划项目(No.3502Z20183002);福建省农业引导性(重点)项目(No.2019N0027)资助。

摘　　要：有效成分的定性和定量分析是药物分析的核心。实际样品测定中,通常需要进行样品前处理,以消除复杂辅料成分的干扰,此过程耗时长,且难度较大。因此,发展快速定性筛查技术,提高药物分析的工作效率非常必要。本研究以联苯苄唑药品作为模型药物,将拉曼光谱技术和主成分分析(Principal components analysis,PCA)和支持向量机(Support vector machine,SVM)等机器学习算法联用,探讨了其用于药物有效成分快速定性分析的可行性。针对不同药品中辅料成分复杂、组成不一,并且其拉曼光谱谱图与低含量(1%)的联苯苄唑分子的谱图存在明显交叠的问题,以原料药的拉曼光谱为基准,利用PCA方法精准定位和提取成品药拉曼谱图中联苯苄唑分子的特征拉曼光谱信息,实现了准确定性分析。本研究无需获得每一种辅料的特征拉曼光谱谱图,根据拉曼谱图中1600和1650 cm^-1等处谱峰的细微差异,采用PCA方法结合SVM分类器策略,实现了药物生产溯源的准确区分和鉴定。本研究为药物分析研究提供了一种无损快速溯源的分析方法。The qualitative and quantitative analysis of the effective components is one of the focus of drug analysis.Normally,during routine measurement,sample pretreatment is always necessary to decrease or eliminate the interference of complex drug excipients,which is time-consuming and hard to handle.Therefore,it is highly demanded to develop rapid screening techniques towards high qualification and high efficiency for drug analysis.In this work,by using the bifonazole medicine as the model target,the rapid qualitative analysis of effective components was realized with the combination of Raman spectroscopy and chemmometric techniques including principal component analysis(PCA)and support vector machine(SVM).To exclude the unavoidable random interference from the complex composition of drug excipients to the qualitative analysis of target with low concentration(1%),the PCA method was used to precisely locate and extract the characteristic Raman signal of bifonazole.Furthermore,PCA combined with SVM classifier was applied to extract the tiny difference of Raman spectra,especially the two peaks at 1600 cm^-1 and 1650 cm^-1,from different manufactories.The result showed that the strategy could successfully distinguish and identify commercial drugs from different manufactories.This research implies that Raman spectroscopy is a very promising nondestructive and fast traceability analysis technique for drug analysis.

关 键 词：拉曼光谱 主成分分析 有效成分鉴定 生产溯源 

分 类 号：O657.37[理学—分析化学] TQ460.72[理学—化学]