Improvement of the sensitivity of the two-dimensional asynchronous spectroscopy based on the AOSD approach by using a modified reference spectrum

Li, Xiaopei; Bi, Quan; Liu, Shaoxuan; Chen, Jing; Yue, Shi-juan; Wei, Yongju; Huang, Kun; Zhao, Ying; Liu, Huizhou; Zhai, Yuanzheng; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

doi:10.1016/j.molstruc.2012.08.050

Cited by 30 publications

(23 citation statements)

References 26 publications

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“…A two-dimensional synchronous spectrum was generated. To improve the signal-to-noise ratio, a modified reference spectrum described in our previous paper 44 was used in the construction of the 2D synchronous spectrum. Then both eigenvalues and corresponding eigenvectors of the 2D synchronous spectrum were calculated and arranged in descending order of the magnitude of eigenvalues.…”

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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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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“…与压制噪声的方法相比, 这类方法的优点是不会产生信号畸变. 目前, 本课题组发展出了三种方法: 改变构建异步谱的一维光谱的顺序 [78] ; 使用改进的扣除参比的方法 [79] ; 在构建异步谱时, 不再减参比光谱 [80] . 在某些情况下, 上述方法可使交叉峰的强度提高上百倍, 从而为二维谱相关的研究工作提供了可靠的保障.…”

Section: 二维同步相关光谱为研究表征分子间相互作用创unclassified

Improvement of the sensitivity of the two-dimensional asynchronous spectroscopy based on the AOSD approach by using a modified reference spectrum

Cited by 30 publications

References 26 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

Orthogonality in two-dimensional correlation spectroscopy

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