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《中国海洋大学学报：英文版》
>Fast Quantification of the Mixture of Polycyclic Aromatic Hydrocarbons Using Surface-Enhanced Raman Spectroscopy Combined with PLS-GA-BP Network
Fast Quantification of the Mixture of Polycyclic Aromatic Hydrocarbons Using Surface-Enhanced Raman Spectroscopy Combined with PLS-GA-BP Network
To realize the fast and accurate quantitative analysis of the mixture of polycyclic aromatic hydrocarbons(PAHs),surface-enhanced Raman spectroscopy(SERS)coupled with multivariate calibrations were employed.In this study,three kinds of calibration algorithms were used to quantitative analysis of the mixture of naphthalene(Nap),phenanthrene(Phe),and pyrene(Pyr).Firstly,partial least squares(PLS)algorithm was used to select characteristic variables,then the global search capability of genetic algorithm(GA)was used for the determining of the initial weights and thresholds of back propagation(BP)neural network so that local minima was avoided.The PLS-GA-BP model exhibited superiority to quantify PAHs mixture,which achieved R2=0.9975,0.9710,0.9643,ARE=10.07%,19.28%,16.72%and RMSE=13.10,5.40,5.10 nmol L−1 for Nap,Phe,Pyr(in the PAHs mixture)concentration prediction respectively.The forecast error,ARE and RMSE have been reduced more than 50%and 60%respectively compared with the whole spectral BP model.The study indicates that accurate quantitative spectroscopic analysis of the mixture of PAHs samples can be achieved through the combination of SERS technique and PLS-GA-BP algorithm.
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机译：analysis of atmospheric polycyclic aromatic Hydrocarbons and Nitropolycyclic aromatic Hydrocarbons in Gas/particle phases separately Collected by a High-volume air sampler Equipped with a Column packed with XaD-4 Resin
