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Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems
Shi, Jiajia1,2; Liu, Yuhai2; Guo, Ran2; Li, Xiaopei2,3; He, Anqi2; Gao, Yunlong2,4; Wei, Yongju1; Liu, Cuige1; Zhao, Ying5; Xu, Yizhuang2; Noda, Isao2,6; Wu, Jinguang2
2015-11-01
Source PublicationAPPLIED SPECTROSCOPY
ISSN0003-7028
Volume69Issue:11Pages:1229-1242
AbstractA new concentration series is proposed for the construction of a two-dimensional (2D) synchronous spectrum for orthogonal sample design analysis to probe intermolecular interaction between solutes dissolved in the same solutions. The obtained 20 synchronous spectrum possesses the following two properties: (1) cross peaks in the 20 synchronous spectra can be used to reflect intermolecular interaction reliably, since interference portions that have nothing to do with intermolecular interaction are completely removed, and (2) the two-dimensional synchronous spectrum produced can effectively avoid accidental collinearity. Hence, the correct number of nonzero eigenvalues can be obtained so that the number of chemical reactions can be estimated. In a real chemical system, noise present in one-dimensional spectra may also produce nonzero eigenvalues. To get the correct number of chemical reactions, we classified nonzero eigenvalues into significant nonzero eigenvalues and insignificant nonzero eigenvalues. Significant nonzero eigenvalues can be identified by inspecting the pattern of the corresponding eigenvector with help of the Durbin-Watson statistic. As a result, the correct number of chemical reactions can be obtained from significant nonzero eigenvalues. This approach provides a solid basis to obtain insight into subtle spectral variations caused by intermolecular interaction.
KeywordIntermolecular Interaction Orthogonal Eigenvalue Two-dimensional (2d) Synchronous Spectra
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1366/14-07759
Indexed BySCI
Language英语
WOS Keyword2-DIMENSIONAL CORRELATION SPECTROSCOPY ; PROBING INTERMOLECULAR INTERACTIONS ; MANIPULATION TRANSFORMATION EMT ; PRINCIPAL COMPONENT ANALYSIS ; DIPOLE-DIPOLE INTERACTIONS ; ASYNCHRONOUS SPECTROSCOPY ; SYNCHRONOUS SPECTROSCOPY ; IR SPECTROSCOPY ; MOLECULAR-INTERACTIONS ; INFRARED-SPECTROSCOPY
WOS Research AreaInstruments & Instrumentation ; Spectroscopy
WOS SubjectInstruments & Instrumentation ; Spectroscopy
Funding OrganizationNational Natural Science Foundation of China(51373003 ; 21001009 ; 81173496)
WOS IDWOS:000365061400002
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19834
Collection研究所(批量导入)
Affiliation1.Hebei Normal Univ, Coll Chem & Mat Sci, Shijiazhuang 050024, Peoples R China
2.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
4.Liaoning Univ Tradit Chinese Med, Coll Pharm, Dalian 116600, Peoples R China
5.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China
6.Univ Delaware, Dept Mat Sci & Engn, Newark, DE 19716 USA
Recommended Citation
GB/T 7714
Shi, Jiajia,Liu, Yuhai,Guo, Ran,et al. Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems[J]. APPLIED SPECTROSCOPY,2015,69(11):1229-1242.
APA Shi, Jiajia.,Liu, Yuhai.,Guo, Ran.,Li, Xiaopei.,He, Anqi.,...&Wu, Jinguang.(2015).Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems.APPLIED SPECTROSCOPY,69(11),1229-1242.
MLA Shi, Jiajia,et al."Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems".APPLIED SPECTROSCOPY 69.11(2015):1229-1242.
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