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

doi:10.1016/j.saa.2018.08.002

	Nonlinear least squares with local polynomial interpolation for quantitative analysis of IR spectra
	Wu, Yifan1,2 ; Peng, Silong1,2 ; Xie, Qiong1 ; Xu, Pengcheng 3
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2019-01-05
卷号	206 页码:147-153
关键词	Spectroscopy Quantitative analysis Nonlinear least squares Local polynomial interpolation
ISSN号	1386-1425
DOI	10.1016/j.saa.2018.08.002
通讯作者	Peng, Silong(silong.peng@ia.ac.cn)
英文摘要	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.
资助项目	National Natural Science Foundation of China[61571438] ; National Natural Science Foundation of China[61601104]
WOS关键词	TRANSFORM INFRARED-SPECTRA ; VIBRATIONAL SPECTROSCOPY
WOS研究方向	Spectroscopy
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000447570700020
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.ia.ac.cn/handle/173211/23535]
专题	中国科学院自动化研究所自动化研究所_智能制造技术与系统研究中心自动化研究所_智能制造技术与系统研究中心_多维数据分析团队
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.