Method for Improving Identification Accuracy of Components in Mixtures Using Raman Spectra of Known Mixtures

Ji Mingqiang; Zhu Qibing; Huang Min; Zhang Liwen; Lei Zemin; Zhang Heng

doi:10.3788/CJL202047.1111001

Chinese Journal of Lasers, Volume. 47, Issue 11, 1111001(2020)

Method for Improving Identification Accuracy of Components in Mixtures Using Raman Spectra of Known Mixtures

Ji Mingqiang¹, Zhu Qibing^1、*, Huang Min¹, Zhang Liwen², Lei Zemin², and Zhang Heng²

¹Key Laboratory of Advanced Process Control for Light Industry, Ministry of Education, Jiangnan University, Wuxi, Jiangsu 214122, China

²Beijing Zolix Instrument Co., Ltd., Beijing 101102, China

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Figures & Tables(10)

Fig. 1. Original spectra of six pure substances measured by hand-held Raman spectrometer

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Fig. 2. Raman spectra of six pure substances after preprocessing

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Fig. 3. Diagrams of overlapping peak region division and decomposition. (a) Region division; (b) decomposition

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Fig. 4. Flowchart of algorithm

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Fig. 5. Schematic of spectral peak shift

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Table 1. Known mixtures with different components

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Table 1. Known mixtures with different components

Mixture type	Component	Volume ratio
Ternary(45)	① ethanol,acetonitrile,acetone② acetone,cyclohexane,diacetone alcohol③ cyclohexane,diacetone alcohol,diethyl malonate④ ethanol,diacetone alcohol,diethyl malonate⑤ ethanol,acetonitrile,diethyl malonate	7∶2∶1,5∶3∶2,4∶3∶3,2∶1∶7,3∶2∶5,3∶3∶4,1∶7∶2,2∶5∶3,3∶4∶3
Quaternary(36)	① acetonitrile,acetone,cyclohexane,ethanol② acetone,cyclohexane,diacetone alcohol,diethyl malonate③ ethanol,acetonitrile,diacetone alcohol,diethyl malonate	6∶2∶1∶1,5∶2∶2∶1,4∶3∶2∶1,2∶1∶1∶6,2∶2∶1∶5,3∶2∶1∶4,1∶1∶6∶2,2∶1∶5∶2,2∶1∶4∶3,1∶6∶2∶1,1∶5∶2∶2,1∶4∶3∶2

Table 2. Mixtures to be identified with different components

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Table 2. Mixtures to be identified with different components

Mixture type	Component	Volume ratio
Ternary(45)	① acetone,diacetone alcohol,diethyl malonate② ethanol,acetone,diacetone alcohol③ ethanol,acetone,cyclohexane④ ethanol,cyclohexane,diethyl malonate⑤ acetonitrile,acetone,diacetone alcohol	7∶2∶1,5∶3∶2,4∶3∶3,2∶1∶7,3∶2∶5,3∶3∶4,1∶7∶2,2∶5∶3,3∶4∶3
Quaternary(36)	① ethanol,acetone,diacetone alcohol,diethyl malonate② ethanol,acetonitrile,acetone,diethyl malonate③ ethanol,acetonitrile,acetone,diacetone alcohol	6∶2∶1∶1,5∶2∶2∶1,4∶3∶2∶1,2∶1∶1∶6,2∶2∶1∶5,3∶2∶1∶4,1∶1:6∶2,2∶1∶5∶2,2∶1∶4∶3,1∶6∶2∶1,1∶5∶2∶2,1∶4∶3∶2

Table 3. Identification accuracy of each method
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Table 3. Identification accuracy of each method
Mixture Identification accuracy Total number of components
SM PDM PMDM
Ternary 91.85%(124) 86.67%(117) 96.30%(130) 135
Quaternary 68.75%(99) 66.67%(96) 89.58%(129) 144
Total 79.93%(223) 76.34%(213) 92.83%(259) 279

Table 4. Identification accuracy of individual component

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Table 4. Identification accuracy of individual component

Component	Identification accuracy			Total number of components
Component	SM	PDM	PMDM	Total number of components
Ethanol	55.56%(35)	74.60%(47)	93.65%(59)	63
Acetonitrile	100%(33)	100%(33)	100%(33)	33
Acetone	80.56%(58)	85.92%(61)	90.28%(65)	72
Cyclohexane	100%(18)	100%(18)	100%(18)	18
Diacetone alcohol	90.20%(46)	58.82%(30)	93.73%(48)	51
Diethyl malonate	78.57%(33)	57.14%(24)	85.95%(36)	42

Table 5. Identification accuracy under different sizes of known databases %
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Table 5. Identification accuracy under different sizes of known databases %
Number of groups Group 1 Group 2 Group 3 Group 4 Group 5 Group 6 Group 7 Group 8
2 84.95 86.74 88.89 88.89 89.25 89.61 90.32 90.68
4 86.74 90.68 93.62 93.62 93.62 94.34 94.70 94.70
6 89.61 93.27 95.06 95.42 96.49 96.58 97.21 97.92

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Ji Mingqiang, Zhu Qibing, Huang Min, Zhang Liwen, Lei Zemin, Zhang Heng. Method for Improving Identification Accuracy of Components in Mixtures Using Raman Spectra of Known Mixtures[J]. Chinese Journal of Lasers, 2020, 47(11): 1111001

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