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, Peng1,2; Peng, Silong1,2; Zhao, Yuhui1; Tang, Liang3
2016-03-01
发表期刊APPLIED SPECTROSCOPY
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
DOI10.1177/0003702815626680
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
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
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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.
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