Pretreating near infrared spectra with fractional order Savitzky–Golay differentiation(FOSGD)

作     者：Kai-Yi Zheng Xuan Zhang Pei-Jin Tong Yuan Yao Yi-Ping Du 

作者机构：Shanghai Key Laboratory of Functional Materials Chemistryand Research Centre of Analysis and TestEast China University of Science and Technology Department of Chemical EngineeringNational Tsing Hua University 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2015年第26卷第3期

页      面：293-296页

核心收录：

学科分类：07[理学] 08[工学] 070302[理学-分析化学] 0804[工学-仪器科学与技术] 0703[理学-化学] 

基　　金：supported by Science and Technology Commission of Shanghai Municipality (No.14142201400) 

主　　题：Golay FOSGD fractional fitting smoothing utilized compute polynomial Liouville calibration 

摘      要：With the aid of Riemann–Liouville fractional calculus theory,fractional order Savitzky–Golay differentiation（FOSGD） is calculated and applied to pretreat near infrared（NIR） spectra in order to improve the performance of multivariate calibrations.Similar to integral order Savitzky–Golay differentiation（IOSGD）,FOSGD is obtained by fitting a spectral curve in a moving window with a polynomial function to estimate its coefficients and then carrying out the weighted average of the spectral curve in the window with the coefficients.Three NIR datasets including diesel,wheat and corn datasets were utilized to test this method.The results showed that FOSGD,which is easy to compute,is a general method to obtain Savitzky–Golay smoothing,fractional order and integral order differentiations.Fractional order differentiation computation to the NIR spectra often improves the performance of the PLS model with smaller RMSECV and RMSEP than integral order ones,especially for physical properties of interest,such as density,cetane number and hardness.