Quantitative Analysis of Methanol in Methanol Gasoline by Calibration Transfer Strategy Based on Kernel Domain Adaptive Partial Least Squares(kda-PLS)

doi:10.1007/s40242-022-1327-3

高等学校化学研究 ›› 2022, Vol. 38 ›› Issue (4): 1057-1064.doi: 10.1007/s40242-022-1327-3

Quantitative Analysis of Methanol in Methanol Gasoline by Calibration Transfer Strategy Based on Kernel Domain Adaptive Partial Least Squares(kda-PLS)

XU Yanyan¹, LI Maogang¹, FENG Ting¹, JIAO Long², WU Fengtian¹, ZHANG Tianlong¹, TANG Hongsheng¹, LI Hua^1,2

1. Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry &Materials Science, Northwest University, Xi'an 710127, P. R. China;
2. College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, P. R. China

收稿日期:2021-08-20 修回日期:2021-10-27 出版日期:2022-08-01 发布日期:2021-11-24
通讯作者: LI Hua;TANG Hongsheng E-mail:huali@nwu.edu.cn;tanghongsheng@nwu.edu.cn
基金资助:
This work was supported by the National Natural Science Foundation of China (Nos.22173701, 22073074, 21873076, 21775118) and the Youth Innovative Team Project of Higher Education of Shaanxi Province, China(No.2019.21).

Quantitative Analysis of Methanol in Methanol Gasoline by Calibration Transfer Strategy Based on Kernel Domain Adaptive Partial Least Squares(kda-PLS)

XU Yanyan¹, LI Maogang¹, FENG Ting¹, JIAO Long², WU Fengtian¹, ZHANG Tianlong¹, TANG Hongsheng¹, LI Hua^1,2

1. Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry &Materials Science, Northwest University, Xi'an 710127, P. R. China;
2. College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, P. R. China

Received:2021-08-20 Revised:2021-10-27 Online:2022-08-01 Published:2021-11-24
Contact: LI Hua;TANG Hongsheng E-mail:huali@nwu.edu.cn;tanghongsheng@nwu.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (Nos.22173701, 22073074, 21873076, 21775118) and the Youth Innovative Team Project of Higher Education of Shaanxi Province, China(No.2019.21).

摘要/Abstract

摘要： The application of near-infrared(NIR) spectroscopy combined with multivariate calibration methods can achieve the rapid analysis of methanol gasoline. However, instrumental or environmental differences found for spectra make it impossible to continuously apply the previously developed calibration model. Therefore, the calibration transfer technique would be required to solve the time-consuming and laborious problem of reestablishing a new model. In this work, a calibration transfer method named kernel domain adaptive partial least squares(kda-PLS) was applied to the calibration transfer from the primary instrument to the secondary ones. Firstly, wavelet transform(WT) and variable importance in projection(VIP) were employed to enhance the predictive performance of the kda-PLS transfer model. Then, the results found for the calibration transfer by piecewise direct standardization(PDS) and domain adaptive partial least squares(da-PLS) were compared to verify the calibration transfer(CT) effect of kda-PLS. The results point that the kda-PLS method can transfer the PLS model developed on the primary instrument to the secondary ones, and achieve results comparable to the those of reestablishing a new PLS model on the secondary instrument, with R_P²=0.9979(R_P²: coefficients of determination of the prediction set), RMSE_P=0.0040 (RMSE_P:root mean square error of the prediction set), and MRE_P=3.03%(MRE_P: mean relative error of the prediction set). Therefore, kda-PLS will provide a new method for quantitative analysis of methanol content in methanol gasoline.

关键词: Kernel domain adaptive partial least squares(kda-PLS), Calibration transfer, Methanol gasoline, Near infrared spectroscopy

Abstract: The application of near-infrared(NIR) spectroscopy combined with multivariate calibration methods can achieve the rapid analysis of methanol gasoline. However, instrumental or environmental differences found for spectra make it impossible to continuously apply the previously developed calibration model. Therefore, the calibration transfer technique would be required to solve the time-consuming and laborious problem of reestablishing a new model. In this work, a calibration transfer method named kernel domain adaptive partial least squares(kda-PLS) was applied to the calibration transfer from the primary instrument to the secondary ones. Firstly, wavelet transform(WT) and variable importance in projection(VIP) were employed to enhance the predictive performance of the kda-PLS transfer model. Then, the results found for the calibration transfer by piecewise direct standardization(PDS) and domain adaptive partial least squares(da-PLS) were compared to verify the calibration transfer(CT) effect of kda-PLS. The results point that the kda-PLS method can transfer the PLS model developed on the primary instrument to the secondary ones, and achieve results comparable to the those of reestablishing a new PLS model on the secondary instrument, with R_P²=0.9979(R_P²: coefficients of determination of the prediction set), RMSE_P=0.0040 (RMSE_P:root mean square error of the prediction set), and MRE_P=3.03%(MRE_P: mean relative error of the prediction set). Therefore, kda-PLS will provide a new method for quantitative analysis of methanol content in methanol gasoline.

Key words: Kernel domain adaptive partial least squares(kda-PLS), Calibration transfer, Methanol gasoline, Near infrared spectroscopy

XU Yanyan, LI Maogang, FENG Ting, JIAO Long, WU Fengtian, ZHANG Tianlong, TANG Hongsheng, LI Hua. Quantitative Analysis of Methanol in Methanol Gasoline by Calibration Transfer Strategy Based on Kernel Domain Adaptive Partial Least Squares(kda-PLS)[J]. 高等学校化学研究, 2022, 38(4): 1057-1064.

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Quantitative Analysis of Methanol in Methanol Gasoline by Calibration Transfer Strategy Based on Kernel Domain Adaptive Partial Least Squares(kda-PLS)

Quantitative Analysis of Methanol in Methanol Gasoline by Calibration Transfer Strategy Based on Kernel Domain Adaptive Partial Least Squares(kda-PLS)

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