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主成分-线性判别法对大气易挥发性有机化合物的预警

Alarm on Volatile Organic Compounds in the Atmosphere with Principal Component Analaysis-Linear Discriminat Analysis

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【作者】 胡兰萍张琳李燕张黎明王俊德

【Author】 Hu Lan-Ping1, 2, Zhang Lin1, Li Yan1, Zhang Li-Ming1, Wang Jun-De*1 1(Laboratory of Advanced Spectroscopy, Nanjing University of Science & Technology, Nanjing 210014) 2(Laboratory of Analytical Chemistry, School of Chemistry and Chemical Engineering, Nantong University, Nantong 226006)

【机构】 南京理工大学现代光谱研究室南通大学化学化工学院分析化学实验室 南通226006南京210014

【摘要】 应用遥感傅里叶变换红外光谱,采用主成分提取-线性判别分析(PCA-LDA)技术,对丙酮、二氯甲烷、甲苯、苯、氯仿和甲醇等六组分的任意混合体系进行定性鉴别。被选用的这6种大气有毒有机化合物的红外光谱图相互间存在着严重的混叠,并和反向传播人工神经网络(BP-ANN)的预测结果进行了比较。PCA-LDA的鉴别判对率达92.2%,识别率94.4%,误判率7.8%;BP-ANN分别为91.1%、95.6%和8.9%。结果表明PCA处理克服了LDA对多变量数据预测的局限性,预测性能和BP-ANN相当。鉴于BP-ANN计算耗时和繁琐,PCA-LDA模型被确定为建立VOCs预警模型最适当的方法。

【Abstract】 The system, which contained one to six components including acetone, methylene chloride, toluene, benzene, chloroform and methanol, was analyzed qualitatively with the combination of principal component analasis-linear discriminate analysis(PCA-LDA) and remote sensing FTIR technique. There are FTIR spectra overlap ped seriously each other for the six air toxic organic compounds selected, The prediction results of PCA-LDA and BP-ANN were compared. The ratio of correct recognition ratio, recognition ratio and error recognition ratio of PCA-LDA were 92.2%, 94.4% and 7.8% respectively. The corresponding values of BP-ANN were 91.1%, 95.6% and 8.9%, respectively. The results demonstrated that limitations of LDA were overcome with PCA and then the performance of LDA was improved by PCA. The prediction performance of PCA-LDA was comparable to BP-ANN. Considering time-consuming and fussy operation of BP-ANN, PCA-LDA was determined as the suitable method for the alarm on volatile organic compounds in the atmosphere.

【基金】 国家自然科学基金(No.20175008);中国博士后科学基金(No.2003034386);南通市科技项目基金(No.K2006007)资助
  • 【文献出处】 分析化学 ,Chinese Journal of Analytical Chemistry , 编辑部邮箱 ,2007年03期
  • 【分类号】X831
  • 【被引频次】15
  • 【下载频次】307
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