A New Study of Calibration Model Transfer Method for Near-Infrared Spectral Analysis
LIANG Chen1, ZHAO Zhong1*, CAO Yu-ting1, YUAN Hong-fu2
1. College of Information Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China
2. College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China
Abstract：Although, near-infrared (NIR) has been successfully applied to rapid and non-destructive analysis in various fields, however the problem that calibration model developed on one instrument can’t be directly applied to other instruments in many cases has not been solved yet. To achieve calibration model transfer between different types of instruments (master instrument: SupNIR-2700, slave instrument: Nicolet AntarisⅡ) and the model transfer between the spectra of different resolutions measured on one instrument (Nicolet AntarisⅡ), an improved calibration model transfer method is proposed in this work, being referred as SP-SG1st-PDS method. In terms of the proposed method, firstly, a fitting slave spectrum is constructed with cubic spline interpolation without destroying the information on the original slave spectrum. Then, Savitaky-Golay (first order derivative) smoothingis applied to remove the baseline drift between the master and slave spectra. Finally, PDS is applied to the model transfer to remove most of the differences between the master and slave spectra. SP-SG1st-PDS method has been applied to predict the content of vinyl acetate (VAC) in ethylene-vinyl acetate copolymer (EVA). Comparative studies of the proposed model transfer technique, the wavelet de-noising method (SP-WT-PDS) and the S-G smoothing method (SP-SG-PDS) have also been accomplished. As for the model transfer between different types of instrument, comparative experiment results have shown thatthe root-mean-square error of prediction (RMSEP) with the proposed SP-SG1st-PDS method reduced from 15.978 2 to 0.239 0 and much smaller than that with SP-SG-PDSmethod (0.549 0) and that with SP-WT-PDSmethod (0.528 8). Meanwhile, the bias of prediction was improved obviously after the model transfer with the proposed method. For the model transfer between the spectra at different resolutions measured on one instrument, the comparative experiment results have shown that the model prediction accuracy can be improved significantly, accompanied by the reduction in RMSEP from 0.475 1 to 0.194 5. With the proposed SP-SG1st-PDS method, the calibration model transfer can be applied to different types of instruments and different resolutions of spectra measured on the same instrument.
Key words：NIR spectroscopy; Calibration model transfer; Piece-wise direct standardization; Savitaky-Golay smoothing with first order derivative; Cubic spline interpolation
基金资助: National Scientific Instrument Major Project of P.R. China (2013YQ220643) and Fundamental Research Funds for the Central Universities of China (YS1404), Beijing Natural Science Foundation (4172044)
作者简介: LIANG Chen, (1990—), female, master, College of Information Science and Technology, Beijing University of Chemical Technology e-mail:
331346870@qq.com
引用本文:
梁 晨，赵 众，曹玉婷，袁洪福. 近红外光谱模型传递研究[J]. 光谱学与光谱分析, 2017, 37(05): 1587-1594.
LIANG Chen, ZHAO Zhong, CAO Yu-ting, YUAN Hong-fu. A New Study of Calibration Model Transfer Method for Near-Infrared Spectral Analysis. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2017, 37(05): 1587-1594.
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