Spectroscopy and Spectral Analysis, Volume. 41, Issue 2, 592(2021)
A Study on the Screening of Anti-Inflammatory Drug Diclofenac Sodium in Dietary Supplements by Near Infrared Hyperspectral Imaging
Figures & Tables(7)
Fig. 1. Mean original spectra of Diclofenac Sodium, Anti-inflammatory dietary supplements (KB), different concentrations of diclofenac sodium compounds (No.1—20) in inflammation-reducing dietary supplements
Fig. 2. Hyperspectral images of 0.01%~20% Diclofenac sodium in anti-inflammatory dietary supplements (KB), anti-inflammatory dietary supplements and Diclofenac sodium (Diclofenac) at 1 675 nm
Fig. 3. Selection of the optimal spectral bands by weight ratio of
Table 1. PLSR model based on full spectral wavelength
View tableView in ArticleTable 1. PLSR model based on full spectral wavelength
Model Pretreatment Calibration Validation Prediction Lvs R 2RMSEC R 2RMSECV R 2RMSEP SEP Bias PLSR RAW 6 0.980 4 0.009 4 0.972 9 0.011 1 0.946 8 0.012 9 0.012 6 0.003 8 Moving Average 6 0.979 6 0.009 5 0.973 1 0.011 1 0.933 2 0.014 5 0.013 3 0.006 2 Gaussian Filter 6 0.980 2 0.009 4 0.973 5 0.011 0 0.892 6 0.013 4 0.012 7 0.004 5 Median Filter 6 0.980 0 0.009 5 0.974 5 0.010 9 0.947 3 0.012 9 0.012 7 0.003 0 SG-Smoothing 6 0.979 8 0.009 5 0.975 3 0.010 8 0.943 3 0.013 4 0.013 1 0.004 0 Normalize 4 0.988 0 0.007 3 0.983 9 0.008 4 0.971 2 0.009 5 0.008 2 0.005 0 Baseline 6 0.981 8 0.009 0 0.976 0 0.010 7 0.949 9 0.012 6 0.012 2 0.003 8 SNV 5 0.984 0 0.008 5 0.978 4 0.009 9 0.956 9 0.011 7 0.011 0 0.004 4 MSC 5 0.984 2 0.008 4 0.979 6 0.009 7 0.957 3 0.011 6 0.010 9 0.004 3
Table 2. PCR model based on full spectral wavelength
View tableView in ArticleTable 2. PCR model based on full spectral wavelength
Model Pretreatment Calibration Validation Prediction Lvs R 2RMSEC R 2RMSECV R 2RMSEP SEP Bias PCR RAW 5 0.955 0 0.014 2 0.953 7 0.014 9 0.907 3 0.018 0 0.018 2 0.001 5 Moving Average 5 0.953 0 0.014 5 0.947 8 0.015 3 0.897 0 0.019 9 0.019 3 0.006 2 Gaussian Filter 5 0.954 5 0.014 3 0.951 8 0.015 0 0.874 2 0.018 4 0.018 5 0.002 4 Median Filter 5 0.954 4 0.014 3 0.949 4 0.015 1 0.892 6 0.018 2 0.018 2 0.003 1 SG-Smoothing 5 0.953 5 0.014 4 0.948 0 0.015 3 0.894 6 0.018 5 0.018 8 0.001 1 Normalize 4 0.985 1 0.022 6 0.984 2 0.023 4 0.891 4 0.024 4 0.024 7 0.000 0 Baseline 4 0.952 4 0.014 6 0.946 8 0.015 6 0.811 6 0.018 4 0.018 6 0.001 8 SNV 4 0.962 5 0.013 0 0.957 5 0.013 8 0.892 0 0.018 7 0.019 0 0.000 6 MSC 5 0.992 3 0.016 0 0.991 8 0.016 9 0.888 7 0.018 4 0.018 2 0.004 1
Table 3. MLR model based on optimal spectral band
View tableView in ArticleTable 3. MLR model based on optimal spectral band
Model pretreatment Calibration Validation Prediction R 2RMSEC R 2RMSECV R 2(Pearson)RMSEP SEP Bias MLR RAW 0.998 0.004 0.991 8 0.006 1 0.987 1 0.006 4 0.006 5 0 Moving Average 0.998 5 0.003 6 0.993 3 0.005 4 0.972 1 0.023 7 0.011 9 0.020 6 Gaussian Filter 0.998 3 0.003 9 0.992 0 0.006 0 0.984 1 0.008 9 0.007 2 0.005 3 Median Filter 0.999 4 0.002 2 0.997 0 0.003 7 0.983 5 0.007 2 0.007 4 0 SG-Smoothing 0.998 6 0.003 5 0.992 9 0.005 6 0.969 0 0.041 0 0.015 1 0.038 3 Normalize 0.997 9 0.009 4 0.989 7 0.006 8 0.988 3 0.006 4 0.006 3 0.001 6 Baseline 0.998 3 0.003 9 0.992 0 0.006 0 0.986 3 0.006 7 0.006 7 -0.000 9 SNV 0.999 0 0.002 9 0.995 6 0.004 4 0.992 8 0.004 9 0.004 9 -0.000 4 MSC 0.999 1 0.002 7 0.996 3 0.004 1 0.991 8 0.005 4 0.005 3 -0.001 4
Table 4. The predictive values of PLSR, PCR and MLR models compared with real value
View tableView in ArticleTable 4. The predictive values of PLSR, PCR and MLR models compared with real value
Model pre-treatment R 2Name Reference( W/W )Predicted( W/W )Deviation MLR SNV 0.992 8 CK1 0.000 5 0.002 6 0.004 4 CK2 0.005 0 0.007 7 0.004 6 CK3 0.015 0 0.014 2 0.004 3 CK4 0.050 0 0.047 1 0.002 7 CK5 0.110 0 0.111 4 0.003 0 CK6 0.150 0 0.146 1 0.004 4 PLSR Normalize 0.971 2 CK1 0.000 5 0.005 5 0.017 0 CK2 0.005 0 -0.001 8 0.018 1 CK3 0.015 0 0.018 5 0.017 3 CK4 0.050 0 0.056 9 0.019 7 CK5 0.110 0 0.102 7 0.025 8 CK6 0.150 0 0.134 3 0.015 7 PCR Raw 0.907 3 CK1 0.000 5 0.018 4 0.025 7 CK2 0.005 0 0.010 9 0.019 4 CK3 0.015 0 0.019 2 0.015 0 CK4 0.050 0 0.059 6 0.015 4 CK5 0.110 0 0.099 5 0.018 4 CK6 0.150 0 0.125 2 0.011 8
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Cheng WANG, Hang YU, Wei-rong YAO, Yu-liang CHENG, Ya-hui GUO, He QIAN, Zhi-qiang TAN, Yun-fei XIE. A Study on the Screening of Anti-Inflammatory Drug Diclofenac Sodium in Dietary Supplements by Near Infrared Hyperspectral Imaging[J]. Spectroscopy and Spectral Analysis, 2021, 41(2): 592
Paper Information
Category: Research Articles
Received: Jan. 9, 2020
Accepted: Apr. 30, 2020
Published Online: Apr. 8, 2021
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