文献类型：期刊文献

英文题名：The method of calibration model transfer by optimizing wavelength combinations based on consistent and stable spectral signals

作者：Zhang, Liguo[1];Li, Yongqi[1];Huang, Wen[2];Ni, Lijun[1];Ge, Jiong[2]

机构：[1]East China Univ Sci & Technol, Coll Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]Shanghai Tobacco Grp Corp, Key Lab Tobacco Ind Cigarettes, Shanghai 200082, Peoples R China

年份：2020

卷号：227

外文期刊名：SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

收录：;EI(收录号：20194307575127);WOS:【SCI-EXPANDED(收录号:WOS:000504050600081)】；

基金：This study was supported by the Key Laboratory of Cigarette Smoke Research of China National Tobacco Corporation (Fund No. K2018-156P). We are grateful to all employees of this institute for their encouragement and support of this research.

语种：英文

外文关键词：Calibration model transfer; Consistent and stable spectral information; Wavelengths screening; Near-infrared spectroscopy; Total alkaloids

摘要：Basing on the wavelengths with consistent and stable spectral signals between spectrometers, wave-length combinations were screened by different methods to obtain robust and simple near infrared spectra (NIR) calibration models that can be shared by slave spectrometers directly. Firstly, the wavelength set of Usc, at which the spectral signals between spectrometers are consistent and stable, was obtained by the method of screening the wavelengths with consistent and stable signals between spectrometers (SWCSS for short). Then, the wavelength set of Uscr whose spectral responses are correlated with dependent variables strongly was selected from Usc. Basing on Uscr, the methods of uninformative variable elimination (UVE), variable importance in projection (VIP) and selectivity ratio (SR) were applied to further screen optimal wavelength sets to obtain better NIR calibration models. These sets were recorded as Uscr(UVE), Uscr(VIP) and Uscr(SR), respectively. The NIR partial least squares (PLS) models for predicting total alkaloids content of tobacco leaves were built on the three optimal wavelength sets, and named as Uscr(UVE)-PLS, Uscr(VIP)-PLS, Uscr(SR)-PLS, respectively. Both Uscr(UVE)-PLS and Uscr(VIP)-PLS give satisfactory prediction errors for master and slave samples, and work better than the PLS model built on the whole wavelengths (WW-PLS) after piecewise direct standardization (PDS) calibration. The results show that further optimizing wavelength combinations based on consistent and stable spectral information cannot only simplify PLS models and improve the models' efficiency, but also ensure the models' accuracy when they are transferred to slave spectrometers. Wavelength selection based on the whole wavelengths without considering spectra consistency between spectrometers can improve the performance of the calibration models on the master spectrometer but cannot ensure the prediction accuracy of the slave samples. (C) 2019 Published by Elsevier B.V.