哌嗪类新精神活性物质BZP及TFMPP拉曼光谱特性研究  

Study of surface enhanced Raman spectroscopy of 1-benzylpiperazine and 1-(3-trifluoromethyl phenyl) piperazine

作　　者：吴国萍[1,2] 胡辰辰 陆腾 吴元钊 WU Guoping;HU Chenchen;LU Teng;WU Yuanzhao(Department of Criminal Science and Technology,Jiangsu Police Institute,Nanjing 210031,China;Jiangsu Provincial Engineering Research Center for Technical and Criminal Inspection of Food,Drug and Environmental Cases,Nanjing 210031,China;Department of High Performance Computing Technology and Application Development,Computer Network Information Center,Chinese Academy of Sciences,Beijing 100083,China;Key Laboratory of Drug Prevention and Control Technology of Zhejiang Province,Department of Criminal Science and Technology,Zhejiang Police College,Hangzhou 310051,China)

机构地区：[1]江苏警官学院刑事科学技术系,南京210031 [2]江苏省食品药品与环境犯罪检验技术工程研究中心,南京210031 [3]中国科学院计算机网络信息中心高性能计算技术与应用发展部,北京100083 [4]浙江警察学院刑事科学技术系,浙江省毒品防控技术研究重点实验室,杭州310051

出　　处：《分析试验室》2023年第10期1364-1372,共9页Chinese Journal of Analysis Laboratory

基　　金：公安技术“十四五”江苏省重点学科;公安部公安理论及软科学计划(2021LL21);江苏省高等学校基础科学研究面上项目A类(22KJB150001);浙江省毒品防控技术研究重点实验室开放课题(2019001);江苏省食品药品与环境犯罪检验技术工程实验室开放课题(2019年度)资助。

摘　　要：运用密度泛函理论(DFT)优化哌嗪类新精神活性物质1-苄基哌嗪(BZP)和1-(3-三氟甲基苯基)哌嗪(TFMPP)的几何构型,结合实验测得的拉曼谱图对标准品拉曼谱图的振动模式进行指认和归属,并与低浓度样品的表面增强拉曼(SERS)谱图进行比较;使用自制纳米金、NaCl溶液为助剂,优化BZP和TFMPP的SERS检测条件。在最优条件下,BZP和TFMPP的检出限分别为10 ng/mL和1μg/mL;重复性实验中2种样品的主要特征峰强度相对标准偏差(RSD)分别4.5%~14%和4.0%~16%。运用基于Matlab自行开发的设计分子光谱数据分析系统的BP神经网络模块,对模拟未知样品进行预测,30份BZP样品和26份TFMPP样品的预测值与真实值比值的平均值(AVG)分别为1.21和0.99,RSD分别为22%和14%。本文可为BZP和TFMPP的拉曼检测提供理论依据和快检方法。Density functional theory(DFT) was used to optimize and calculate the vibrational wavenumbers of new psychoactive piperazines 1-benzylpiperazine(BZP) and 1-(3-trifluoromethyl phenyl) piperazine(TFMPP),and the samples of BZP and TFMPP were tested by Raman and surface enhanced Raman spectroscopy(SERS).The Raman spectra of standard samples were compared with the surface enhanced Raman spectra of low concentration.The SERS detection conditions of BZP and TFMPP were optimized by using self-made gold nanoparticles and NaCl solution as additives.Under the optimal detection conditions,the detection limits of BZP and TFMPP were 10 ng/mL and 1 μg/mL,and the relative standard deviations(RSDs) of the main characteristic peak intensities were 4.5%-14% and 4.0%-16%,respectively.BP neural network was used to predict the unknown sample concentration.The average values of the ratio between the predicted value and the true value(AVG) of 30 BZP samples and 26 TFMPP samples were 1.21 and 0.99,with the RSDs of 22% and 14%,respectively.In this paper,the theoretical basis and rapid detection methods for BZP and TFMPP were provided.

关 键 词：密度泛函理论 表面增强拉曼光谱 BP神经网络 哌嗪类新精神活性物质 

分 类 号：O657.37[理学—分析化学]