Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution

Tan, Jiahua; Sun, Yan; Ma, Li; Feng, Heying; Guo, Yichang; Cai, Wensheng; Shao, Xueguang

doi:10.1016/j.chemolab.2020.104150

Cited by 23 publications

(29 citation statements)

References 51 publications

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“…Therefore, nine water structures can be defined, i.e., A0D0, A0D1, A1D0, A0D2, A1D1, A2D0, A1D2, A2D1, and A2D2. Ten spectral components corresponding to the nine water structures and S r were obtained from the temperature-dependent spectra of water and glucose solutions by Gaussian fitting with a knowledge-based genetic algorithm [31]. Figure 2 is one of the results obtained by the fitting.…”

Section: Structural Information Of Watermentioning

confidence: 99%

“…Due to the sensitivity of NIR spectra to water structures, the spectral changes of water under different perturbations can be a probe to reveal the interactions in aqueous solutions. The interaction of water and bio-organisms including carbohydrate molecules and oligopeptide was investigated using the NIR spectra of aqueous solutions measured at different concentrations and temperatures [30,31,[38][39][40][41]. The spectral components related to different water structures were obtained from the NIR spectra.…”

Section: Interaction Of Water and Solutesmentioning

confidence: 99%

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Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy

2022

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Temperature-dependent near-infrared (NIR) spectroscopy has been developed and taken as a powerful technique for analyzing the structure of water and the interactions in aqueous systems. Due to the overlapping of the peaks in NIR spectra, it is difficult to obtain the spectral features showing the structures and interactions. Chemometrics, therefore, is adopted to improve the spectral resolution and extract spectral information from the temperature-dependent NIR spectra for structural and quantitative analysis. In this review, works on chemometric studies for analyzing temperature-dependent NIR spectra were summarized. The temperature-induced spectral features of water structures can be extracted from the spectra with the help of chemometrics. Using the spectral variation of water with the temperature, the structural changes of small molecules, proteins, thermo-responsive polymers, and their interactions with water in aqueous solutions can be demonstrated. Furthermore, quantitative models between the spectra and the temperature or concentration can be established using the spectral variations of water and applied to determine the compositions in aqueous mixtures.

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Section: Structural Information Of Watermentioning

confidence: 99%

Section: Interaction Of Water and Solutesmentioning

confidence: 99%

Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy

2022

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“…A m D n can describe the hydrogen bond structure of a water molecule, where m and n ( m , n = 0, 1, or 2) represent the number of hydrogen bonds formed with O (proton acceptor, denoted as A), and H (proton donor, denoted as D), respectively. 53 The content of water molecules forming four hydrogen bonds (A2D2, see Scheme S2 in the ESI†) was denoted as P A2D2 , the increase rate of which is used to monitor the rate of freezing of interfacial water molecules. The results in Fig.…”

Section: Resultsmentioning

confidence: 99%

Do antifreeze proteins generally possess the potential to promote ice growth?

Cui

Zhang

Shao

et al. 2022

Phys. Chem. Chem. Phys.

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“…This difference in variation in the water matrix between the two types of samples may indicate that the water in the rice seeds, in contrast to the callus, was more responsive to temperature perturbation. The differences in the response of the water matrix of the samples to temperature variations indicate differences in the hydrogen bond network as a result of differences in the biochemical composition [ 60 , 61 , 62 , 63 ].…”

Section: Resultsmentioning

confidence: 99%

Water Spectral Patterns Reveals Similarities and Differences in Rice Germination and Induced Degenerated Callus Development

Kovács

Munćan

Ohmido

et al. 2021

Plants

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In vivo monitoring of rice (Oryza sativa L.) seed germination and seedling growth under general conditions in closed Petri dishes containing agar base medium at room temperature (temperature = 24.5 ± 1 °C, relative humidity = 76 ± 7% (average ± standard deviation)), and induced degenerated callus formation with plant growth regulator, were performed using short-wavelength near-infrared spectroscopy and aquaphotomics over A period of 26 days. The results of spectral analysis suggest changes in water absorbances due to the production of common metabolites, as well as increases in biomass and the sizes of the samples. Quantitative models built to predict the day of the development provided better accuracy for rice seedlings growth compared to callus formation. Eight common water bands were identified as presenting prominent changes in the absorbance pattern. The water matrix of only rice seedlings showed three developmental stages: firstly expressing a predominantly weakly hydrogen-bonded state, then a more strongly hydrogen-bonded state, and then, again, a weakly hydrogen-bonded state at the end. In rice callus induction and proliferation, no similar change in water absorbance pattern was observed. The presented findings indicate the potential of aquaphotomics for the in vivo detection of degeneration in cell development.

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Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution

Cited by 23 publications

References 51 publications

Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy

Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy

Do antifreeze proteins generally possess the potential to promote ice growth?

Water Spectral Patterns Reveals Similarities and Differences in Rice Germination and Induced Degenerated Callus Development

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