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

Li, Xiaopei; He, Aiyong; Huang, Kun; Liu, Huizhou; Zhao, Ying; Wei, Yongju; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

doi:10.1039/c5ra16062f

Cited by 26 publications

(8 citation statements)

References 65 publications

(130 reference statements)

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“…2DCOS can be used to simplify spectra by spreading peaks that are overcrowded in 1D spectra along the second spectral dimension. Over the past three decades, a large number of research studies regarding 2DCOS have been reported, since 2DCOS can be applied to diverse sample systems under the influence of a number of perturbations and probed by many different spectroscopic tools. − The above results demonstrate that 2DCOS is a powerful spectral resolution enhanced technique that can be used to analyze highly congested bands. Many subtle spectral features that are not visible in 1D spectra can be visualized as cross peaks in 2D correlation spectra.…”

Section: Introductionmentioning

confidence: 87%

“…In our previous work, we have developed OSD ( o rthogonal s ample d esign), − DOSD ( d ouble o rthogonal s ample d esign), AOSD ( a synchronous o rthogonal s ample d esign), − DAOSD ( d ouble a synchronous o rthogonal s ample d esign), − and others , to characterize intermolecular interactions between solutes dissolved in the same solutions. In these approaches, the occurrence of cross peaks in 2D spectra can be used as an unambiguous evidence of the existence of an intermolecular interaction.…”

Section: Introductionmentioning

confidence: 99%

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Investigation on the Behavior of Noise in Asynchronous Spectra in Generalized Two-Dimensional (2D) Correlation Spectroscopy and Application of Butterworth Filter in the Improvement of Signal-to-Noise Ratio of 2D Asynchronous Spectra

Zeng

et al. 2017

J. Phys. Chem. A

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The behavior of noise in asynchronous spectrum in generalized two-dimensional (2D) correlation spectroscopy is investigated. Mathematical analysis on the noise of 2D spectra and computer simulation on a model system show that the fluctuation of noise in a 2D asynchronous spectrum can be characterized by the standard deviation of noise in 1D spectra. Furthermore, a new approach to improve a signal-to-noise ratio of 2D asynchronous spectrum by a Butterworth filter is developed. A strategy to determine the optimal conditions is proposed. Computer simulation on a model system indicates that the noise of 2D asynchronous spectrum can be significantly suppressed using the Butterworth filtering. In addition, we have tested the approach to a real chemical system where interaction between berberine and β-cyclodextrin is investigated using 2D UV-vis asynchronous spectra. When artificial noise is added, cross peaks that reflect intermolecular interaction between berberine and β-cyclodextrin are completely masked by noise. After the method described in this article is utilized, noise is effectively suppressed, and cross peaks are faithfully recovered. The above result demonstrates that the approach described in this article is applicable in real chemical systems.

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Section: Introductionmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Investigation on the Behavior of Noise in Asynchronous Spectra in Generalized Two-Dimensional (2D) Correlation Spectroscopy and Application of Butterworth Filter in the Improvement of Signal-to-Noise Ratio of 2D Asynchronous Spectra

Zeng

et al. 2017

J. Phys. Chem. A

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“…These were used to perform perturbation domain decomposition 16,17 (PDD) and, more recently, to probe intermolecular interactions. 18 In this work, we introduce the MuSCA technique and demonstrate its utility in combination with k -means clustering. 19–21 We start with a carefully chosen synthetic data set and thereafter we apply it to measured Raman spectra obtained from cell aggregates obtained by the directed differentiation of human embryonic stem cells (hESCs) toward pancreatic insulin-producing cells.…”

Section: Introductionmentioning

confidence: 99%

Augmented Two-Dimensional Correlation Spectroscopy for the Joint Analysis of Correlated Changes in Spectroscopic and Disparate Sources

et al. 2021

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Here we present an augmented form of two-dimensional correlation spectroscopy (2DCOS), that integrates in a single format data from spectroscopic and multiple non-spectroscopic sources for analysis. The integration is effected by augmenting every spectrum in a hyperspectral data set with relevant non-spectroscopic data to permit two-dimensional correlation analysis of the ensemble of augmented spectra. A k-means clustering is then applied to the results of the perturbation domain decomposition to determine which Raman peaks cluster with any of the non-spectroscopic data. We introduce and explain the method with the aid of synthetic spectra and synthetic non-spectroscopic data. We then demonstrate this approach with data using Raman spectra from human embryonic stem cell aggregates undergoing directed differentiation toward pancreatic endocrine cells and parallel bioassays of hormone mRNA expression and C-peptide levels in spent medium. These pancreatic endocrine cells generally contain insulin or glucagon. Insulin has disulfide bonds that produce Raman scattering near 513 cm-1, but no tryptophan. For insulin-positive cells, we found that the application of multisource correlation analysis revealed a high correlation between insulin mRNA and Raman scattering in the disulfide region. In contrast, glucagon has no disulfide bonds but does contain tryptophan. For glucagon-positive cells, we also observed a high correlation between glucagon mRNA and tryptophan Raman scattering (~757 cm-1). We conclude with a discussion of methods to enhance spectral resolution and its effects on the performance of multisource correlation analysis.

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“…[6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] We developed an orthogonal sample design scheme and related techniques to investigate intermolecular interaction between two solutes dissolved in the same solutions. [22][23][24][25][26] Via these approaches, an intermolecular interaction is reliably reflected as cross-peaks in 2D spectra. Furthermore, the pattern of cross-peaks can reflect a subtle variation on peak position and bandwidth, as well as absorptivity relevant to intermolecular interaction.…”

Section: Introductionmentioning

confidence: 99%

Intensity Enhancement of a Two-Dimensional Asynchronous Spectrum Without Noise Level Fluctuation Escalation Using a One-Dimensional Spectra Sequence Change

Zhou

et al. 2020

Appl Spectrosc

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Previously, we demonstrated that the intensities of cross peaks in a two-dimensional asynchronous spectrum could be enhanced via a change of the sequence of the corresponding 1D spectra. This unusual approach becomes useful when the determination of the sequential order of physicochemical events is not essential. However, we have not known whether the level of noise in the 2D asynchronous spectrum is also escalated as the sequence of 1D spectra is changed. Herein, we firstly investigate the noise behavior in a two-dimensional asynchronous spectrum upon changing the sequence of the corresponding 1D spectra on a model system. In the model system, bilinear data from a chromatographic-spectroscopic experiment on a mixture containing two components are analyzed via 2D asynchronous spectrum. The computer simulation results confirm that the cross peaks intensities in the resultant 2D asynchronous spectrum are indeed enhanced by more than100 times as the sequence of 1D spectra is changed, whereasthe fluctuation level of noise, reflected by the standard deviation of the value of a 2D asynchronous spectrum at a given point, is almost invariant. Further analysis on the model systems demonstrates that the special mathematical property of the Hilbert-Noda matrix (the modules of all the column vectors of the Hilbert-Noda matrix is near a constant) accounts for the moderate variation of the noise level during the changes of the sequence of 1D spectra. Secondly, a realistic example from a thermogravimetry-Fourier transform infrared spectroscopy (TG-FTIR) experiment with added artificial noise in seven 1D spectra was studied. As we alter the sequence of the seven FTIR spectra, the variation of the intensities of cross peaks covers four orders of magnitudes in the 2D asynchronous spectra. In contrast, the fluctuation of noise in 2D asynchronous spectra is within two times. The above results clearly demonstrate that a change in the sequence of 1D spectra is an effective way to improve the signal-to-noise level of the 2D asynchronous spectra.

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

Cited by 26 publications

References 65 publications

Investigation on the Behavior of Noise in Asynchronous Spectra in Generalized Two-Dimensional (2D) Correlation Spectroscopy and Application of Butterworth Filter in the Improvement of Signal-to-Noise Ratio of 2D Asynchronous Spectra

Investigation on the Behavior of Noise in Asynchronous Spectra in Generalized Two-Dimensional (2D) Correlation Spectroscopy and Application of Butterworth Filter in the Improvement of Signal-to-Noise Ratio of 2D Asynchronous Spectra

Augmented Two-Dimensional Correlation Spectroscopy for the Joint Analysis of Correlated Changes in Spectroscopic and Disparate Sources

Intensity Enhancement of a Two-Dimensional Asynchronous Spectrum Without Noise Level Fluctuation Escalation Using a One-Dimensional Spectra Sequence Change

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