Double Asynchronous Orthogonal Sample Design Scheme for Probing Intermolecular Interactions

Chen, Jing; Bi, Quan; Liu, Shaoxuan; Li, Xiaopei; Liu, Yuhai; Zhai, Yuanzheng; Zhao, Ying; Yang, Limin; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

doi:10.1021/jp300918g

Cited by 42 publications

(26 citation statements)

References 54 publications

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“…According to the algorithm proposed by Noda et al, 48–50 the 2D synchronous correlation spectrum Φ(x, y) can be acquired using the following equation:…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, intermolecular interactions that bring about systematic deviation from the Beer-Lambert law can be selectively characterized by cross peaks in the corresponding 2D synchronous spectrum. Based on the above idea, we developed an asynchronous orthogonal sample design scheme (AOSD) approach, 43–46 a double orthogonal sample design scheme (DOSD) approach, 47 and a double asynchronous orthogonal sample design scheme (DAOSD) 48–54 approach. Further studies indicate that cross peaks generated using the above approaches can be used as reliable probes to characterize intermolecular interactions.…”

Section: Introductionmentioning

confidence: 99%

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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

et al. 2015

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A 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 2D synchronous spectrum possesses the following two properties: (1) cross peaks in the 2D 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.

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“…According to the algorithm proposed by Noda et al, 48–50 the 2D synchronous correlation spectrum Φ(x, y) can be acquired using the following equation:…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems

et al. 2015

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“…According to our previous work [48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67] , the following experiment is Figure 2b, we learn that the interactions between benzo-15-crown-5 and Li + make the characteristic peak of benzo-15-crown-5 undergo blue-shift (∆x U >0). In domain II, a pair of vertical auxiliary cross peaks can be observed.…”

Section: The Application Of the Asap Approach In Reflecting The Variamentioning

confidence: 89%

Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions

Huang

et al. 2015

RSC Adv.

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A new approach called "asynchronous spectrum with auxiliary peaks (ASAP)" is proposed for generating 2D asynchronous spectrum to investigate intermolecular interaction between two solutes (P and Q) dissolved in the same solutions. In the ASAP approach, a virtual substance S with an isolated peak assumed to be at v S is introduced, while the characteristic peaks of P and Q are actually observed at v P and v Q . The concentrations series of P, Q and S are specifically designed so that spectral portion that has nothing to do with the intermolecular interaction between P and Q is completely removed from the 2D asynchronous spectrum.Auxiliary cross peaks around (v P , v S ) and (v Q , v S ) can be used to reveal spectral variation caused by intermolecular interaction, which cannot be observed on conventional cross peaks appearing around the spectral coordinates (v P , v P ), (v P , v Q ), (v Q , v P ), (v Q , v Q ). For example, variation of absorptivity of P caused by intermolecular interaction between P and Q can be probed from the auxiliary cross peaks around (v P , v S ) when Q does not even have any characteristic peak in the observed spectral range.

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“…20–36 We propose an orthogonal sample design scheme (OSD) 37 and relevant techniques. 38–41 In these approaches, interference portion in cross peaks, which has no relationship with intermolecular interaction, can be thoroughly eliminated via the product of orthogonal vectors. Consequently, cross peaks in 2D-COS turn out to be a reliable tool to probe whether intermolecular interactions occur or not in the system.…”

Section: Introductionmentioning

confidence: 99%

“…Of the above approaches, a double asynchronous orthogonal sample design (DAOSD) has been proved to be especially powerful in revealing subtle spectral differences caused by intermolecular interactions. 40 In our recent paper, the DAOSD approach was further improved by constructing a 2D asynchronous spectrum without subtracting any reference spectrum. 42 Using the new approach, weak cross peaks relevant to an intermolecular interaction, which were not observable in a 2D asynchronous spectrum generated using the traditional DAOSD approach, became observable.…”

Section: Introductionmentioning

confidence: 99%

A Novel Approach Based on Two-Dimensional Correlation Spectroscopy to Determine the Stoichiometric Ratio of Two Substances Involved in Intermolecular Interactions

Zeng

Deng

et al. 2019

Appl Spectrosc

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A novel technique called AOSD@Job’s, combining asynchronous orthogonal sample design scheme (AOSD) with Job’s method, is proposed to estimate the stoichiometric ratio of two substances that form a supramolecular aggregate under intermolecular interactions. First, a mathematical analysis was performed along with the procedure of the AOSD@Job’s method. Then, the validity of the AOSD@Job’s method was manifested by computer simulation on two model systems. Finally, the AOSD@Job’s method was applied on two real chemical systems. The stoichiometric ratio between the coordination complex of Ni2+ and ethylenediaminetetraacetic acid disodium salt (EDTA) was estimated to be 1.0. Benzyl alcohol (BA) and β-cyclodextrin (β-CD) were determined to form a 1 : 1 host–guest complex. These values were consistent with the values reported in the literature. Compared with the traditional Job’s method, the AOSD@Job’s method has an evident advantage since it is still valid even if all the peaks of the supramolecular aggregate severely overlap with the peaks of the substances that form the aggregate.

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Double Asynchronous Orthogonal Sample Design Scheme for Probing Intermolecular Interactions

Cited by 42 publications

References 54 publications

Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems

Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems

Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions

A Novel Approach Based on Two-Dimensional Correlation Spectroscopy to Determine the Stoichiometric Ratio of Two Substances Involved in Intermolecular Interactions

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