Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds

doi:10.1177/0003702815626680

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	Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds
	Shan, Peng 1,2; Peng, Silong1,2 ; Zhao, Yuhui 1; Tang, Liang 3
发表期刊	APPLIED SPECTROSCOPY
	2016-03-01
卷号	70 期号:3 页码:505-519
文章类型	Article
摘要	An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS.
关键词	Attentuated Total Reflection Fourier Transform Infrared Spectroscopy Atr Ft-ir Total Least Squares Tls Levenberg-marquardt Lm Limited-memory Broyden-fletcher-goldfarb-shanno Lbgfs
WOS标题词	Science & Technology ; Technology
DOI	10.1177/0003702815626680
关键词[WOS]	MULTIVARIATE CALIBRATION ; QUANTITATIVE-ANALYSIS ; SPECTROSCOPY ; VALIDATION ; COMPONENT
收录类别	SCI
语种	英语
项目资助者	National Natural Science Foundation of China(60972126) ; Joint Funds of the National Natural Science Foundation of China(U0935002/L05) ; State Key Program of National Natural Science of China(61032007)
WOS研究方向	Instruments & Instrumentation ; Spectroscopy
WOS类目	Instruments & Instrumentation ; Spectroscopy
WOS记录号	WOS:000372554000010
引用统计
文献类型	期刊论文
条目标识符	http://ir.ia.ac.cn/handle/173211/11376
专题	智能制造技术与系统研究中心_多维数据分析（彭思龙）-技术团队
作者单位	1.Northeastern Univ, Sch Control Engn, Shenyang 110819, Liaoning, Peoples R China 2.Chinese Acad Sci, Inst Automat, Beijing, Peoples R China 3.Harbin Univ Sci & Technol, Haerbin, Peoples R China
第一作者单位	中国科学院自动化研究所
推荐引用方式 GB/T 7714	Shan, Peng,Peng, Silong,Zhao, Yuhui,et al. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds[J]. APPLIED SPECTROSCOPY,2016,70(3):505-519.
APA	Shan, Peng,Peng, Silong,Zhao, Yuhui,&Tang, Liang.(2016).Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.APPLIED SPECTROSCOPY,70(3),505-519.
MLA	Shan, Peng,et al."Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds".APPLIED SPECTROSCOPY 70.3(2016):505-519.