Glucose induced variation of water structure from temperature dependent near infrared spectra

Cui, Xiaoyu; Cai, Wensheng; Shao, Xueguang

doi:10.1039/c6ra18912a

Cited by 52 publications

(46 citation statements)

References 51 publications

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“…1(a), showing peaks at 7072, 6941 and 6821 cm −1 . These three peaks can be assigned as S 0 , S 1 and S 2 , representing water molecules with no, one and two hydrogen bonds and the result was consistent with those reported before 25,26 .…”

Section: Resultssupporting

confidence: 91%

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Understanding hyaluronic acid induced variation of water structure by near-infrared spectroscopy

Dong

Guo²,

et al. 2020

Sci Rep

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In order to understand the hydration effect of hyaluronic acid (HA) in aqueous solution, near-infrared (NIR) spectroscopy was used to investigate the HA aqueous solutions at different concentrations and temperature. As HA concentration was raised, there was a nonlinear change in absorption value in the first overtone region of OH, indicating the changes of hydration water. A reconstructed spectrum based on principal component analysis (PCA) was established and analyzed with the concept of aquaphotomics. The results showed that HA acted as a structure maker to make water molecules arranged in order. Water species with two hydrogen bonds (S 2 ) and three hydrogen bonds (S 3 ) showed the decrease at low concentration range of 0-40 mg/mL, but increased at higher concentration, indicating the difference in water species at different HA concentration. Meanwhile, HA had the ability to improve the thermal stability of water structure, suggesting a potential bio-protective function. this study provides a unique perspective on the molecular interactions between HA and water molecules, which is helpful for understanding the role of HA in life process and may serve as the basis for HA applications.Hyaluronic acid (HA) is a natural polysaccharide and one of the main component of the extracellular matrix 1 . It is widely distributed in various tissues and organs of animals as well as the capsules of some bacteria, and plays a significant role in life process 1 . Due to its high water retaining capacity, biocompatibility and non-immunogenicity, HA is an attractive material for various cosmetic, food and medical applications 2-4 .It is known that the structure and morphology of polysaccharides are strongly influenced by water molecules via controlling their conformations, various forms of aggregation, thermal properties and kinetics 5,6 . In this respect, the knowledge of the interaction between water and polysaccharide and the hydrated structure is of high importance for understanding its performance in the application. Studies on HA hydration have been reported by using various experimental techniques, including nuclear magnetic resonance (NMR) 7 , viscometry 8 , ultrasonic and densitometry analyses 9 , thermal analysis 10,11 , spectroscopic techniques 12-14 , and by means of computer simulations 15 . A complex relationship between HA and water molecules was partly discovered that the macroscopic properties of HA are significantly dependent on its degree of hydration and the function of HA relies on the hydration capacity 4,16-18 .Analysis of the hydration water in aqueous solution is challenging, and the structural changes in water induced by HA are yet to be fully understood. Near-infrared (NIR) spectroscopy, as a powerful analytical method, has unique advantages in studies of molecular structure and interaction [19][20][21][22] . It mainly reflects the overtones and combination modes of functional groups containing hydrogen atoms, such as CH, OH and NH, which play a significant role in chemical bonding and other chemical ph...

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Section: Resultssupporting

confidence: 91%

“…To study the effect of HA concentration on the absorption, the absorption band of 7930-5930 cm −1 at 25 °C as the region of the absorption peak between two minima was selected to make further analysis 26,27 . The absorption values in this region were averaged to reduce the noise effect on the data and plotted against HA concentration in Fig.…”

Section: Resultsmentioning

confidence: 99%

Understanding hyaluronic acid induced variation of water structure by near-infrared spectroscopy

Dong

Guo²,

et al. 2020

Sci Rep

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“…Continuous wavelet transform (CWT) is also one of the de-noising techniques, proved to be very efficient for processing analytical signals (Shao et al, 2003), and is of recently frequently used for enhancing spectral resolution and background removal in aquaphotomics works (Shao et al, 2010; Kang et al, 2011; Shan et al, 2015; Cui et al, 2016). …”

Section: Spectral Preprocessing—improving and Enhancing Spectral Infomentioning

confidence: 99%

Essentials of Aquaphotomics and Its Chemometrics Approaches

et al. 2018

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Aquaphotomics is a novel scientific discipline involving the study of water and aqueous systems. Using light-water interaction, it aims to extract information about the structure of water, composed of many different water molecular conformations using their absorbance bands. In aquaphotomics analysis, specific water structures (presented as water absorbance patterns) are related to their resulting functions in the aqueous systems studied, thereby building an aquaphotome—a database of water absorbance bands and patterns correlating specific water structures to their specific functions. Light-water interaction spectroscopic methods produce complex multidimensional spectral data, which require data processing and analysis to extract hidden information about the structure of water presented by its absorbance bands. The process of extracting information from water spectra in aquaphotomics requires a field–specific approach. It starts with an appropriate experimental design and execution to ensure high-quality spectral signals, followed by a multitude of spectral analysis, preprocessing and chemometrics methods to remove unwanted influences and extract water absorbance spectral pattern related to the perturbation of interest through the identification of activated water absorbance bands found among the common, consistently repeating and highly influential variables in all analytical models. The objective of this paper is to introduce the field of aquaphotomics and describe aquaphotomics multivariate analysis methodology developed during the last decade. Through a worked-out example of analysis of potassium chloride solutions supported by similar approaches from the existing aquaphotomics literature, the provided instruction should give enough information about aquaphotomics analysis i.e. to design and perform the experiment and data analysis as well as to represent water absorbance spectral pattern using various forms of aquagrams—specifically designed aquaphotomics graphs. The explained methodology is derived from analysis of near infrared spectral data of aqueous systems and will offer a useful and new tool for extracting data from informationally rich water spectra in any region. It is the hope of the authors that with this new tool at the disposal of scientists and chemometricians, pharmaceutical and biomedical spectroscopy will substantially progress beyond its state-of-the-art applications.

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“…Ozaki 等利用近红外光谱温度效应对蛋白质二级结构展开了一系列研究, 分别考察了卵清蛋白 [1] 、人血清白蛋白 [2] 、牛血清白蛋白 [3] [8,9] . 对不同温度下血清的近红外光谱进行研究, 得到了血清蛋白随温度升高发生的结构变化, 发现水可以作为探针研究体系中蛋白质的结构变化 [10] .…”

Section: 近红外光谱的温度效应已得到广泛关注和研究unclassified

Temperature Dependent Near Infrared Spectroscopy for Understanding the Hydrogen Bonding of Amines

Zhu¹,

Cui²,

Cai³

et al. 2018

Acta Chim. Sinica

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Temperature dependent near-infrared (NIR) spectroscopy has been developed for structural analyses, especially for the study of hydrogen bonding, due to the distinct influence of temperature on both intra-and inter-molecular interactions. In this work, the hydrogen bonding of primary aliphatic amines (amylamine, hexylamine and heptylamine) were studied using the NIR spectra measured from 25 to 80 ℃ with a step of 5 ℃. Continuous wavelet transform (CWT) was applied to enhance the resolution of the NIR spectra, and independent component analysis (ICA) was adopted for analyzing the temperature effect. High resolution spectra were obtained by CWT, from which the peaks of free and hydrogen-bonded NH groups can be identified. The results obtained by ICA show that three independent components (ICs) can be obtained, corresponding to the spectral information of the free, linearly and cyclically hydrogen-bonded NH groups, respectively. Therefore, with the reconstructed spectra from the three ICs, the variation of the three forms of NH groups with temperature can be analyzed. When temperature increases, the hydrogen-bonded NH groups transform into the free form, and the cyclic form dissociates through the linear form. Furthermore, NIR spectra of the amines in carbon tetrachloride (CCl 4 ) solution were measured at 25 ℃ in the concentration range of 0.1～1.0 mol/L. The three ICs can also be obtained by ICA from the spectra after CWT. From the variation of the ICs with concentration, it was shown that NH groups in the amines prefer to be linearly aggregated at low concentration, but the cyclic aggregation increases with the increase of concentration. In addition, a comparison was performed on the results obtained by ICA from the spectra of the three amines measured at different temperatures. The result shows that there is no obvious difference for the temperature effect of the three amines, the variation of the three forms of NH groups with temperature, however, is different. With the increase of the carbon chain length, the variation of free and cyclically hydrogen-bonded NH group slows down, but there is a slight increase for the change rate of linearly hydrogen-bonded NH group. Therefore, temperature dependent near-infrared (NIR) spectroscopy may provide a new tool for studying the hydrogen bonding in liquid and solution samples with the help of chemometric calculations. The method may be promising for analyzing the complicated interactions in bio-systems, particularly the hydrogen bonding or inter-and intramolecular interactions.

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Glucose induced variation of water structure from temperature dependent near infrared spectra

Abstract: The different effects of glucose on water species provide evidence to explain the bioprotective function of carbohydrates in aqueous solutions.

Cited by 52 publications

References 51 publications

Understanding hyaluronic acid induced variation of water structure by near-infrared spectroscopy

Understanding hyaluronic acid induced variation of water structure by near-infrared spectroscopy

Essentials of Aquaphotomics and Its Chemometrics Approaches

Temperature Dependent Near Infrared Spectroscopy for Understanding the Hydrogen Bonding of Amines

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