Chinese Journal of Lasers, Volume. 46, Issue 3, 0311005(2019)
Surface-Enhanced Raman Spectroscopy Quantitative Analysis of Polycyclic Aromatic Hydrocarbons Based on Support Vector Machine Algorithm
Figures & Tables(10)
Fig. 1. SERS and Raman spectra of pyrene, phenanthrene and their mixed solution. (a) Blank substrate; (b) SERS spectrum of pyrene and phenanthrene mixed solution; (c) SERS spectrum of phenanthrene solution; (d) Raman spectrum of solid phenanthrene; (e) SERS spectrum of pyrene solution; (f) Raman spectrum of solid pyrene
Fig. 2. SERS and Raman spectra of mixed solution of internal standard and measured samples. (a) Raman spectrum of solid KSCN; (b) SERS spectrum of mixed solution of internal standard and pyrene; (c) SERS spectrum of mixed solution of internal standard and phenanthrene
Fig. 3. SERS spectra of different concentrations of pyrene after addition of internal standard. (a) Blank substrate; (b) 1×10-9 mol·L-1; (c) 1×10-8 mol·L-1; (d) 1×10-7 mol·L-1
Fig. 4. SERS spectra of different concentrations of phenanthrene after addition of internal standard. (a) Blank substrate; (b) 1×10-9 mol·L-1; (c) 1×10-8 mol·L-1; (d) 1×10-7 mol·L-1
Fig. 5. Comparison between predicted and true values of pyrene based on three methods. (a) GS-SVR; (b) GA-SVR; (c) PSO-SVR
Fig. 6. Predicted and true values of mixed solution of pyrene and phenanthrene based on GS-SVR. (a) Pyrene; (b) phenanthrene
Table 1. Main Raman peak position and symbol of pyrene and phenanthrene
View tableTable 1. Main Raman peak position and symbol of pyrene and phenanthrene
PAH Raman shift /cm-1 SERS shift /cm-1 Mode Symbol 408 406 C—C—C bending Pyr1 592 586 C—C—C bending Pyr2 Pyrene (Pyr) 1066 1058 C—C stretching, C—H rocking Pyr3 1242 1229 C—C stretching Pyr4 1405 1399 C—C stretching Pyr5 henanthrene (Phe) 410 406 C—C—C bending Phe1 548 544 C—C—C bending Phe2 711 702 C—C—C bending Phe3 1037 1029 C—C stretching, H—C—C bending Phe4 1200 1200 C—C stretching, H—C—C bending Phe5 1246 1240 H—C—C bending Phe6 1350 1349 C—C stretching, H—C—C bending Phe7 1439 1429 C—C stretching, H—C—C bending Phe8
Table 2. Normalized input variables of measured samples
View tableTable 2. Normalized input variables of measured samples
PAH Normalized input variable Pyr N 1=I Pyr1/I KSCN,N 2=I Pyr2/I KSCN,N 3=I Pyr3/I KSCN,N 4=I Pyr4/I KSCN,N 5=I Pyr5/I KSCNPhe N 1=I Phe1/I KSCN,N 2=I Phe2/I KSCN,N 3=I Phe3/I KSCN,N 4=I Phe4/I KSCN,N 5=I Phe5/I KSCN,N 6=I Phe6/I KSCN,N 7=I Phe7/I KSCN,N 8=I Phe8/I KSCN
Table 3. Predicted results of pyrene and phenanthrene obtained by SVR with three parameter optimization methods
View tableTable 3. Predicted results of pyrene and phenanthrene obtained by SVR with three parameter optimization methods
PAH Method Best C Best g RMSE /(10-9 mol·L-1) R 2ARE /% GS-SVR 181.0193 0.0110 0.1365 0.99611 7.54 Pyr GA-SVR 99.9605 0.0925 0.1181 0.99416 7.21 PSO-SVR 100 0.0174 0.0941 0.99500 7.15 GS-SVR 238.8564 0.0156 0.3261 0.99560 10.93 Phe GA-SVR 99.8262 0.7225 0.3437 0.99508 11.12 PSO-SVR 100 0.7761 0.3714 0.99513 11.29
Table 4. Prediction results of pyrene and phenanthrene mixed solution obtained based on GS-SVR
View tableTable 4. Prediction results of pyrene and phenanthrene mixed solution obtained based on GS-SVR
PAHs Best C Best g RMSE /(10-9 mol·L-1) R 2ARE /% Pyr 256 0.0473 1.023 0.98614 14.97 Phe 181.019 0.25 1.0984 0.94674 16.69
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Yang Chen, Xia Yan, Xu Zhang, Xiaofeng Shi, Jun Ma. Surface-Enhanced Raman Spectroscopy Quantitative Analysis of Polycyclic Aromatic Hydrocarbons Based on Support Vector Machine Algorithm[J]. Chinese Journal of Lasers, 2019, 46(3): 0311005
Paper Information
Category: spectroscopy
Received: Oct. 22, 2018
Accepted: Dec. 18, 2018
Published Online: May. 9, 2019
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