基于SERS与PCA-SLR实现乙基对氧磷定量检测  

Quantitative Detection of Ethyl Paraoxon Based on SERS and PCA-SLR

作　　者：翁士状[1,2] 陈晟[1,2] 曾新华[2] 李盼[1,2] 郑守国[2] 尤聚军[1,2] 李淼[2] 朱泽德[1,2] 

机构地区：[1]中国科学技术大学,安徽合肥230026 [2]中国科学院合肥智能机械研究所,安徽合肥230031

出　　处：《光谱学与光谱分析》2013年第9期2438-2442,共5页Spectroscopy and Spectral Analysis

基　　金：国家高技术研究发展计划("863计划")项目(SS2013AA100302)资助

摘　　要：利用表面增强拉曼光谱(SERS),结合主成分分析(PCA)与分段线性回归(SLR)算法实现乙基对氧磷的定量检测。首先采集820～1 630cm-1乙基对氧磷溶液SERS,并对820～1 630cm-1(全范围)与845～875cm-1(特征范围)光谱分别进行标准正态变换(SNV)、多元散射校正(MSC)、一阶导数绝对值、二阶导数等预处理;然后经PCA降维后利用SLR建立乙基对氧磷溶液浓度预测模型。通过对比不同模型的预测准确度,发现特征范围光谱采用MSC预处理后所建立的模型为最优,总体预测均方误差值(RMSEP)为0.33,满足乙基对氧磷定量检测的需要。In the present paper,the surface-enhanced Raman spectroscopy（SERS）was used to build the model for the quantitative detection of ethyl paraoxon by the principal component analysis and segmented linear regression（PCA-SLR）.Firstly,SERS in 820～1 630cm^-1 of ethyl paraoxon solution were measured and the spectra in 820～1 630cm^-1（complete range）and 845～ 875cm^-1（characteristic range）of ethyl paraoxon solution were preprocessed by standard normal transformation（SNV）,multiplicative scatter correction（MSC）,the absolute values of first derivative and the second derivative respectively.Additionally,the number of dimensions of the spectra was reduced by PCA.Finally,the models were established by SLR.It was found that the model developed with MSC preprocessed spectroscopy of characteristic range performed best（RMSEP：0.33）by comparing the predictive accuracy of the different models.The result could meet with the needs in the quantitative detection of ethyl paraoxon.

关 键 词：乙基对氧磷 表面增强拉曼光谱 主成分分析 分段线性回归 

分 类 号：O657.3[理学—分析化学]