Rapid Determination of Nicotine in E-Liquid by Near Infrared Spectroscopy Based on Wavelength Optimization

Ming Li; Weijuan Liu; Yanmei Zhu; Qing Wei; Tianyang Xu; Yanmei Yang; Mengcao Xu; Changyu Li

doi:10.3788/LOP202259.0730001

Laser & Optoelectronics Progress, Volume. 59, Issue 7, 0730001(2022)

Rapid Determination of Nicotine in E-Liquid by Near Infrared Spectroscopy Based on Wavelength Optimization

Ming Li¹, Weijuan Liu¹, Yanmei Zhu², Qing Wei¹, Tianyang Xu², Yanmei Yang¹, Mengcao Xu¹, and Changyu Li^1、*

Author Affiliations

¹Yunnan Reascend Tobacco Technology(Group)Co., Ltd., Kunming , Yunnan 650106, China

²Wenshan Branch of Yunnan Tobacco Company, Wenshan, Yunnan 663000, China

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Figures & Tables(11)

Fig. 1. Spectra of e-liquid. (a) Original spectrum; (b) first derivative spectrum

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Fig. 2. Distribution of abnormal samples after 5000 random sampling

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Fig. 3. iPLS wavelength selection. (a) 5 sub-interval; (b) 7 sub-interval; (c) 10 sub-interval; (d) 12 sub-interval

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Fig. 4. Best band of SiPLS combination modeling in 12 sub-interval

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Fig. 5. Scatter plot of predicted and actual values of SiPLS wavelength selection modeling

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Table 1. Comparison of 5,7,10, and 12 sub-interval iPLS modeling results

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Table 1. Comparison of 5,7,10, and 12 sub-interval iPLS modeling results

Interval number	Order number	Waveband /nm	Number of wavelengths	Principal component	MSECV
5	2	1090‒1228	70	9	5.05
	3	1230‒1368	70	8	24.48
	4	1370‒1508	70	7	4.57
	5	1510‒1648	70	6	21.49
7	3	1150‒1248	50	9	12.02
	5	1350‒1448	50	9	4.16
	6	1450‒1548	50	5	30.73
	7	1550‒1648	50	6	27.68
10	3	1090‒1158	35	5	29.51
	4	1160‒1228	35	7	20.49
	6	1300‒1368	35	7	22.29
	7	1370‒1438	35	8	5.48
12	4	1126‒1182	29	6	7.97
	5	1184‒1240	29	6	30.50
	8	1358‒1414	29	6	20.06
	9	1416‒1472	29	5	18.77

Table 2. Combination modeling results of SiPLS in 5 sub-interval

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Table 2. Combination modeling results of SiPLS in 5 sub-interval

Combination interval	Combinations	Order number	Waveband /nm	Number of wavelengths	Principal component	MSECV
2	10	2，4	1090‒1228，1370‒1508	140	13	2.09
		3，4	1230‒1368，1370‒1508	140	14	3.73
		2，3	1090‒1228，1230‒1368	140	10	3.94
3	10	2，3，4	1090‒1228，1230‒1368， 1370‒1508	210	10	2.00
		1，2，4	952‒1088，1090‒1228， 1370‒1508	209	11	2.66
		2，4，5	1090‒1228，1370‒1508， 1510‒1648	210	10	2.72
4	5	1，2，3，4	952‒1088，1090‒1228， 1230‒1368，1370‒1508	279	11	2.48
		2，3，4，5	1090‒1228，1230‒1368， 1370‒1508，1510‒1648	280	10	2.69
		1，2，4，5	952，1088，1090，1228， 1370，1508，1510，1648	279	11	3.07

Table 3. Combination modeling results of SiPLS in 7 sub-interval

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Table 3. Combination modeling results of SiPLS in 7 sub-interval

Combination interval	Combinations	Order number	Waveband /nm	Number of wavelengths	Principal component	MSECV
2	21	3，5	1150‒1248，1350‒1448	100	12	1.28
		5，6	1350‒1448，1450‒1548	100	14	2.72
		4，5	1250‒1348，1350‒1448	100	10	3.09
3	35	3，4，5	1150‒1248，1250‒1348，1350‒1448	150	11	1.08
		1，3，5	952‒1048，1150‒1248，1350‒1448	149	14	1.44
		2，3，5	1050‒1148，1150‒1248，1350‒1448	150	11	1.55
4	35	2，3，4，5	1050‒1148，1150‒1248， 1250‒1348，1350‒1448	200	12	1.31
		1，3，4，5	952‒1048，1150‒1248， 1250‒1348，1350‒1448	199	14	1.35
		3，4，5，6	1150‒1248，1250‒1348， 1350‒1448，1450‒1548	200	9	1.74

Table 4. Combination modeling results of SiPLS in 10 sub-interval

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Table 4. Combination modeling results of SiPLS in 10 sub-interval

Combination interval	Combinations	Order number	Waveband /nm	Number of wavelengths	Principal component	MSECV
2	45	4，7	1160‒1228，1370‒1438	70	10	1.97
		4，9	1160‒1228，1510‒1578	70	12	2.71
		6，7	1300‒1368，1370‒1438	70	9	3.09
3	120	4，7，9	1160‒1228，1370‒1438，1510‒1578	105	14	1.38
		4，6，7	1160‒1228，1300‒1368，1370‒1438	105	10	1.46
		4，5，7	1160‒1228，1230‒1298，1370， 1438	105	12	1.60
4	210	4，6，7，9	1160‒1228，1300‒1368， 1370‒1438，1510‒1578	140	14	1.43
		3，4，5，7	1090‒1158，1160‒1228， 1230‒1298，1370‒1438	140	13	1.52
		3，4，6，7	1090‒1158，1160‒1228， 1300‒1368，1370‒1438	140	11	1.53

Table 5. Combination modeling results of SiPLS in 12 sub-interval

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Table 5. Combination modeling results of SiPLS in 12 sub-interval

Combination interval	Combinations	Order number	Waveband /nm	Number of wavelengths	Principal component	MSECV
2	66	8，10	1358‒1414，1474‒1530	58	9	2.60
		4，10	1126‒1182，1474‒1530	58	8	3.24
		8，9	1358‒1414，1416‒1472	58	12	3.59
3	220	4，8，10	1126‒1182，1358‒1414，1474‒1530	87	10	1.22
		4，7，10	1126‒1182，1300‒1356，1474‒1530	87	10	1.64
		4，8，9	1126‒1182，1358‒1414，1416‒1472	87	10	1.94
4	495	4，5，8，10	1126‒1182，1184‒1240， 1358‒1414，1474‒1530	116	13	0.97
		4，7，8，10	1126‒1182，1300‒1356， 1358‒1414，1474‒1530	116	10	1.31
		4，8，10，11	1126‒1182，1358‒1414， 1474‒1530，1532‒1588	116	13	1.32

Table 6. Modeling comparison of full-spectrum, iPLS, and SiPLS wavelength selection

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Table 6. Modeling comparison of full-spectrum, iPLS, and SiPLS wavelength selection

Method	Waveband /nm	Number of wavelengths	Principal component	MSEC	MSEP	R²
Full-spectrum-PLS	952‒1648	349	10	0.683	1.188	0.997
iPLS-PLS	1350‒1448	50	8	1.122	2.909	0.993
SiPLS-PLS	1126‒1240，1358‒1414，1474‒1530	116	9	0.500	0.963	0.997

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Ming Li, Weijuan Liu, Yanmei Zhu, Qing Wei, Tianyang Xu, Yanmei Yang, Mengcao Xu, Changyu Li. Rapid Determination of Nicotine in E-Liquid by Near Infrared Spectroscopy Based on Wavelength Optimization[J]. Laser & Optoelectronics Progress, 2022, 59(7): 0730001

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Paper Information

Category: Spectroscopy

Received: Jun. 7, 2021

Accepted: Jul. 9, 2021

Published Online: Apr. 11, 2022

The Author Email: Changyu Li (lichangyu@reascend.com)

DOI:10.3788/LOP202259.0730001

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology