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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, Peng1,2; Peng, Silong1,2; Zhao, Yuhui1; Tang, Liang3
Source PublicationAPPLIED SPECTROSCOPY
2016-03-01
Volume70Issue:3Pages:505-519
SubtypeArticle
AbstractAn 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.
KeywordAttentuated Total Reflection Fourier Transform Infrared Spectroscopy Atr Ft-ir Total Least Squares Tls Levenberg-marquardt Lm Limited-memory Broyden-fletcher-goldfarb-shanno Lbgfs
WOS HeadingsScience & Technology ; Technology
DOI10.1177/0003702815626680
WOS KeywordMULTIVARIATE CALIBRATION ; QUANTITATIVE-ANALYSIS ; SPECTROSCOPY ; VALIDATION ; COMPONENT
Indexed BySCI
Language英语
Funding OrganizationNational 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 Research AreaInstruments & Instrumentation ; Spectroscopy
WOS SubjectInstruments & Instrumentation ; Spectroscopy
WOS IDWOS:000372554000010
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ia.ac.cn/handle/173211/11376
Collection智能制造技术与系统研究中心_多维数据分析
Affiliation1.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
Recommended Citation
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.
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