ICCAS OpenIR
Orthogonal sample design scheme for two-dimensional synchronous spectroscopy and its application in probing intermolecular interactions
Qi, Jian2; Li, Huizhen2; Huang, Kun2; Chen, Huhe2; Liu, Shaoxuan2; Yang, Limin2; Zhao, Ying1; Zhang, Chengfeng1; Li, Wehiong2; Wu, Jinguang2; Xu, Duanfu1; Xu, Yizhuang; Noda, Isao3
2007-12-01
Source PublicationAPPLIED SPECTROSCOPY
ISSN0003-7028
Volume61Issue:12Pages:1359-1365
AbstractThis paper introduces a new approach to probing intermolecular interactions based on a framework of two-dimensional (2D) synchronous spectroscopy. Mathematical analysis performed on 2D synchronous spectra using variable concentration as an external perturbation shows that the cross-peaks are composed of two parts. The first part reflects intermolecular interactions that manifest in the form of deviation from the Beer-Lambert law. The second part is related simply to the concentration variations of the solutes and is responsible for the generation of interfering cross-peaks not related to the intermolecular interactions in the system. It is the second part that prevents the reliable identification of intermolecular interactions. We propose a way of selecting the concentrations of solutes so that the resultant dynamic concentration vectors of different solutes become orthogonal to one another. Therefore, the contribution of the second part to the cross-peaks can be effectively removed by the dot product of orthogonal vectors. Our new approach has been tested on a simulated chemical system and a real chemical system. The results demonstrate that interfering cross-peaks can be successfully removed from a 2D synchronous spectrum so that the cross-peaks can be used as a reliable tool to characterize or probe intermolecular interactions.
KeywordOrthogonal Two-dimensional Correlation Analysis 2d Correlation Analysis Synchronous Spectrum Cross-peaks Intermolecular Interaction
Indexed BySCI
Language英语
WOS IDWOS:000251598600014
PublisherSOC APPLIED SPECTROSCOPY
Citation statistics
Cited Times:38[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/62604
Collection中国科学院化学研究所
Corresponding AuthorZhao, Ying
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China
2.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
3.Procter & Gamble Co, W Chester, OH 45069 USA
Recommended Citation
GB/T 7714
Qi, Jian,Li, Huizhen,Huang, Kun,et al. Orthogonal sample design scheme for two-dimensional synchronous spectroscopy and its application in probing intermolecular interactions[J]. APPLIED SPECTROSCOPY,2007,61(12):1359-1365.
APA Qi, Jian.,Li, Huizhen.,Huang, Kun.,Chen, Huhe.,Liu, Shaoxuan.,...&Noda, Isao.(2007).Orthogonal sample design scheme for two-dimensional synchronous spectroscopy and its application in probing intermolecular interactions.APPLIED SPECTROSCOPY,61(12),1359-1365.
MLA Qi, Jian,et al."Orthogonal sample design scheme for two-dimensional synchronous spectroscopy and its application in probing intermolecular interactions".APPLIED SPECTROSCOPY 61.12(2007):1359-1365.
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