Rapid Qualitative and Quantitative Analysis Method of Multi-Component Polycyclic Aromatic Hydrocarbons in Groundwater Using CNN and 3DEEM

Ming Gao; Ruifang Yang; Nanjing Zhao; Gaofang Yin; Liang Wang; Yuxi Jiang; Hengxin Song; Xiaowei Chen

doi:10.3788/AOS241279

Acta Optica Sinica, Volume. 45, Issue 6, 0630001(2025)

Rapid Qualitative and Quantitative Analysis Method of Multi-Component Polycyclic Aromatic Hydrocarbons in Groundwater Using CNN and 3DEEM

Ming Gao1...2,3, Ruifang Yang2,3,*, Nanjing Zhao1,2,3,**, Gaofang Yin2,3, Liang Wang2,3,4, Yuxi Jiang2,3,5, Hengxin Song2,3,4, and Xiaowei Chen23 |Show fewer author(s)

Author Affiliations

¹Institutes of Physical Science and Information Technology, Anhui University, Hefei 230601, Anhui , China

²Key Laboratory of Environmental Optics and Technology, Chinese Academy of Sciences, Anhui Institute of Optics and Fine Mechanics, Hefei Institutes of Physics Science, Chinese Academy of Sciences, Hefei 230031, Anhui , China

³Key Laboratory of Optical Monitoring Technology for Environment of Anhui Province, Hefei 230031, Anhui , China

⁴School of Biology, Food and Environment, Hefei University, Hefei 230601, Anhui , China

⁵University of Science and Technology of China, Hefei 230026, Anhui , China

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Figures & Tables(16)

Fig. 1. CNN qualitative and quantitative analysis method

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Fig. 2. Fluorescence fingerprint characteristics and linear correlation regions. (a) Anthracene; (b) phenanthrene; (c) pyrene; (d) naphthalene; (e) chrysene; (f) fluoranthrene; (g) benzo [a] pyrene; (h) benzo [b] fluoranthrene

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Fig. 3. Relationship between mass concentration of benzo [a]pyrene solution and fluorescence intensity

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Fig. 4. Three representative samples of incorrect predictions. (a) No. 267 sample; (b) No. 291 sample; (c) No. 301 sample

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Fig. 5. Comparison of predicted mass concentration by proposed method and actual mass concentration. (a) Actual mass concentration; (b) predicted mass concentration

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Fig. 6. Error in predicting mass concentration of PAHs. (a) Relative error; (b) absolute error

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Fig. 7. Fluorescence background of actual underground water. (a) RS1; (b) RS2

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Fig. 8. Error of RS1 quantitative analysis. (a) Actual mass concentration; (b) predicted mass concentration; (c) relative error; (d) absolute error

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Fig. 9. Results of RS2 qualitative analysis

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Fig. 10. Error of RS2 quantitative analysis. (a) Actual mass concentration; (b) predicted mass concentration; (c) relative error; (d) absolute error

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Table 1. Summary of 3DEEM spectral data
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Table 1. Summary of 3DEEM spectral data
Componentof PAHs PAHs-STDS PAHs-EDS PAHs-RealS
RS1 RS2
Total 330 11000 70
0 16 820 1 1
1 144 3796 16 16
2 120 2452 14 14
≥3 50 3932 0 8

Table 2. Evaluation results of qualitative model
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Table 2. Evaluation results of qualitative model
Metrics Accuracy /% True number Total number
Sample 98.2 324 330
Component 99.8 2634 2640

Table 3. Actual component of predicted error samples by qualitative model
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Table 3. Actual component of predicted error samples by qualitative model
Samplenumber Anthracene Phenanthrene Pyrene Naphthalene Chrysene Fluoranthrene Benzo ［a］ pyrene Benzo ［b］ fluoranthrene
267 1 1
268 1 1
291 1 1
301 1 1
305 1 1
306 1 1

Table 4. Predicted error sample data of qualitative model
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Table 4. Predicted error sample data of qualitative model
Sample
number
Anthracene Phenanthrene Pyrene Naphthalene Chrysene Fluoranthrene Benzo ［a］ pyrene Benzo ［b］ fluoranthrene
267 1 1 1
268 1 1 1
291 1
301 1
305 1
306 1

Table 5. Evaluation results of quantitative model
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Table 5. Evaluation results of quantitative model
Standard True number Component number A_Component
M₁ 2585 330×8 0.979
M₂ 2440 330×8 0.924
M₃ 2183 330×8 0.827

Table 6. Mass concentration range of samples in the test set

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Table 6. Mass concentration range of samples in the test set

Sample	Anthracene	Phenanthrene	Pyrene	Naphthalene	Chrysene	Fluoranthrene	Benzo ［a］ pyrene	Benzo ［b］ fluoranthrene
PAHs-STDS	1.0‒10.0	8.0‒112.1	1.0‒12.2	8.0‒120.7	20.0‒373.4	20.0‒324.6	20.0‒400.0	16.0‒400.0
RS1	0.6‒1.1	7.9‒15.8	0.9‒1.8	10.5‒21.0	33.2‒66.4	15.4‒30.8	38.4‒76.8	13.1‒26.1
RS2	1.5‒4.4	41.9‒125.7	4.0‒12.0	58.4‒175.3	99.7‒299.0	32.5‒97.4	158.4‒475.1	42.5‒127.5

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Ming Gao, Ruifang Yang, Nanjing Zhao, Gaofang Yin, Liang Wang, Yuxi Jiang, Hengxin Song, Xiaowei Chen. Rapid Qualitative and Quantitative Analysis Method of Multi-Component Polycyclic Aromatic Hydrocarbons in Groundwater Using CNN and 3DEEM[J]. Acta Optica Sinica, 2025, 45(6): 0630001

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