Water Confined in the Local Field of Ions

Kojić, Dušan; Tsenkova, Roumiana; Tomobe, Katsufumi; Yasuoka, Kenji; Yasui, Masato

doi:10.1002/cphc.201402381

Cited by 41 publications

(27 citation statements)

References 36 publications

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“…These peaks formed a spectral pattern that represents the interactions between water molecules and DNA in the studied DNA concentration range. Specifically, water hydrates DNA, thereby losing strongly hydrogen bonded water in the presence of DNA, which results in ion hydration and increasing of weakly H-bonded water and water solvation shell structures 41 . Strong hydrogen bonds are thought to be partially resolved by formation of T<>T dimers after UVC irradiation.…”

Section: Discussionmentioning

confidence: 99%

Detection of UV-induced cyclobutane pyrimidine dimers by near-infrared spectroscopy and aquaphotomics

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Bázár

Kovács

et al. 2015

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Ultraviolet (UV) radiation causes cellular DNA damage, among which cyclobutane pyrimidine dimers (CPDs) are responsible for a variety of genetic mutations. Although several approaches have been developed for detection of CPDs, conventional methods require time-consuming steps. Aquaphotomics, a new approach based on near-infrared spectroscopy (NIRS) and multivariate analysis that determines interactions between water and other components of the solution, has become an effective method for qualitative and quantitative parameters measurement in the solutions. NIR spectral patterns of UVC-irradiated and nonirradiated DNA solutions were evaluated using aquaphotomics for detection of UV-induced CPDs. Groups of UV-irradiated and nonirradiated DNA samples were classified (87.5% accuracy) by soft independent modeling of class analogy (SIMCA). A precise regression model calculated from NIR water spectral patterns based on UVC doses (r Val = 0.9457) and the concentration of cis-syn cyclobutane thymine dimers (cis-syn T<>Ts; r Val = 0.9993) was developed using partial least squares regression (PLSR), while taking advantage of water spectral patterns, particularly around 1400–1500 nm. Our results suggested that, in contrast to DNA, the formation of cis-syn T<>Ts increased the strongly hydrogen bonded water. Additionally, NIRS could qualitatively and quantitatively detect cis-syn T<>Ts in isolated DNA aqueous solutions upon UVC exposure.

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Section: Discussionmentioning

confidence: 99%

Detection of UV-induced cyclobutane pyrimidine dimers by near-infrared spectroscopy and aquaphotomics

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Bázár

Kovács

et al. 2015

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“…Another example can be found in a study of the spectral behavior of mushrooms subjected to physical perturbation by different levels of mechanical vibration (Gowen et al, 2009b). The difference spectra obtained by subtracting the averaged spectrum of undamaged mushrooms from averaged spectra of damaged mushrooms subjected to different perturbation levels revealed sharp features around 1,398 nm for the two highest level of perturbations, which corresponds to absorption of free single water molecules trapped by ions (Kojić et al, 2014) at the mushroom surface originated from physically damaged cell walls.…”

Section: The Power Of Raw Spectra and Conventional Spectroscopic Analmentioning

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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“…Then, a radar chart named aquagram was established to visualize water spectral pattern at different concentrations. Twelve characteristic water wavenumbers have been defined by Tsenkova et al [28][29][30] , which cover various conformations of water molecules and can be used to character the spectral patterns in the first overtone region of water. Figure 4 displayed the concentration dependency of water spectral changes depicted by aquagram patterns.…”

Section: Resultsmentioning

confidence: 99%

“…Then, a radar chart named aquagram was established to visualize water spectral pattern at different concentrations. The ranges of peaks for aquagram depicting were described as follows [28][29][30] 4 : hydrated superoxide clusters, 2 close ν 1 : H 2 O symmetrical stretching vibration. ), C5 (7072 cm −1 : water confined in a local field of ions, S 0 : free water, water with free OH-.…”

Section: Methodsmentioning

confidence: 99%

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

Dong

Guo²,

et al. 2020

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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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Water Confined in the Local Field of Ions

Cited by 41 publications

References 36 publications

Detection of UV-induced cyclobutane pyrimidine dimers by near-infrared spectroscopy and aquaphotomics

Detection of UV-induced cyclobutane pyrimidine dimers by near-infrared spectroscopy and aquaphotomics

Essentials of Aquaphotomics and Its Chemometrics Approaches

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

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