Nonlinear least squares with local polynomial interpolation for quantitative analysis of IR spectra

doi:10.1016/j.saa.2018.08.002

CSpace > 应用数学研究所

	Nonlinear least squares with local polynomial interpolation for quantitative analysis of IR spectra
	Wu, Yifan 1,2; Peng, Silong 1,2; Xie, Qiong 1; Xu, Pengcheng3
	2019-01-05
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	206 页码:147-153
摘要	When using spectroscopic instrumentation for quantitative analysis of mixture, spectral intensity non linearity and peak shift make it challenging for building calibration model. In this study, we investigated the performance of a nonlinear model, namely nonlinear least squares with local polynomial interpolation (NLSLPI). In NLSLPI, the parameters to be optimized are the concentrations of the components. Levenberg-Marquardt (L-M) method is used to solve the nonlinear-least-squares optimization problem and local polynomial interpolation is used to generate the nonlinear function for each component. We tested the robustness of NLSLPI on a computer-simulation dataset. We also compared NLSLPI, in terms of RMSEP, to partial least squares (PLS), classical least squares (CLS) and piecewise classical least squares (PCLS) on a real-world dataset. Experimental results demonstrate the effectiveness of the proposed method. (C) 2018 Elsevier B.V. All rights reserved.
关键词	Spectroscopy Quantitative analysis Nonlinear least squares Local polynomial interpolation
DOI	10.1016/j.saa.2018.08.002
语种	英语
资助项目	National Natural Science Foundation of China[61571438] ; National Natural Science Foundation of China[61601104]
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000447570700020
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/31369
专题	应用数学研究所
通讯作者	Peng, Silong
作者单位	1.Chinese Acad Sci, Inst Automat, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Acad Math & Syst Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Wu, Yifan,Peng, Silong,Xie, Qiong,et al. Nonlinear least squares with local polynomial interpolation for quantitative analysis of IR spectra[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2019,206:147-153.
APA	Wu, Yifan,Peng, Silong,Xie, Qiong,&Xu, Pengcheng.(2019).Nonlinear least squares with local polynomial interpolation for quantitative analysis of IR spectra.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,206,147-153.
MLA	Wu, Yifan,et al."Nonlinear least squares with local polynomial interpolation for quantitative analysis of IR spectra".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 206(2019):147-153.