文献类型：期刊文献

英文题名：Pretreating near infrared spectra with fractional order Savitzky-Golay differentiation (FOSGD)

作者：Zheng, Kai-Yi[1,2,3];Zhang, Xuan[1,2];Tong, Pei-Jing[1,2];Yao, Yuan[3];Du, Yi-Ping[1,2]

机构：[1]E China Univ Sci & Technol, Shanghai Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Res Ctr Anal & Test, Shanghai 200237, Peoples R China;[3]Natl Tsing Hua Univ, Dept Chem Engn, Hsinchu 31003, Taiwan

年份：2015

卷号：26

期号：3

起止页码：293

外文期刊名：CHINESE CHEMICAL LETTERS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000353089000007)】；

基金：This work was supported by Science and Technology Commission of Shanghai Municipality (No. 14142201400).

语种：英文

外文关键词：Fractional order; Savitzky-Golay differentiation; NIR spectra; Spectral pretreatment

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. (C) 2014 Yi-Ping Du. Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. All rights reserved.