Chemometric algorithms for analyzing high dimensional temperature dependent near infrared spectra

Cui, Xiaoyu; Jin, Zhang; Cai, Wensheng; Shao, Xueguang

doi:10.1016/j.chemolab.2017.08.010

Cited by 35 publications

(20 citation statements)

References 36 publications

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“…In IC2, IC3, and IC4, one main peak is obtained for each IC, which is located at 7072, 6968, and 6826 cm À1 , respectively. According to the previous works, [19][20][21]26,31,[33][34][35][36][37]53 the peaks correspond to the absorption of n 1 þ n 3 of the differently hydrogen-bonded OH, i.e., the free OH (S 0 ), OH with one hydrogen bond (S 1 ) and OH with two hydrogen bonds (S 2 ), respectively. The positive peaks around 7200 cm À1 in IC4 may also be the information of water vapor.…”

Section: Structural Changes Of Water Induced By D 5 and Kmentioning

confidence: 87%

“…Alternative trilinear decomposition (ATLD) was also tried to analyze the temperature-dependent NIR spectra of n-alkanes, 32 and the performance of high order chemometric methods in analyzing the high-dimensional spectral data was compared. 33 Furthermore, the methods for resolving the spectral components of different water species and the pure component spectra from the measured spectra of aqueous solution were developed to study the molecular interaction in solutions and the effect of the solute on water structure. 34,35 In these studies, the feasibility for analyzing the molecular interactions using temperature-dependent NIR spectra was proved and water can be a probe for the analysis.…”

Section: Introductionmentioning

confidence: 99%

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Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy

2018

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Investigating the interaction between oligopeptide and water is essential for understanding the structure, dynamics and function of proteins. Temperature-dependent near-infrared (NIR) spectroscopy and independent component analysis (ICA) were employed to study the interaction between oligopeptide and water in aqueous solution. The NIR spectra of two homo-oligopeptides, penta-aspartic acid (D) and penta-lysine (K), in aqueous solution of different concentration were measured at different temperature (30-90 ℃). Independent component analysis was performed to extract the spectral information that changes with temperature. The independent components (ICs) representing the spectral information of NH and CH groups were obtained. Compared with D, the two groups in K change significantly at higher temperature. The result may suggest that K has stronger interaction with water than D. Moreover, three ICs that contain the spectral information of the water species with no (S), one (S), and two (S) hydrogen-bonds were obtained. It was shown that the spectral intensity of S and S increases while that of S decreases with the temperature, and the changes of oligopeptide solutions are weaker than those of pure water. The results indicate that water structure is sensitive to temperature and the oligopeptide in aqueous solution improves the thermal stability of the water species. When oligopeptide is added, the spectral intensity of S and S decreases and that of S increases for D solution, but the intensity of all the three species decreases for K solution. Furthermore, the concentration effect of K was found to be stronger than D. The result may reveal that D combines with water molecule through forming one hydrogen bond but K interacts with water through a different way.

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Section: Structural Changes Of Water Induced By D 5 and Kmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy

2018

Self Cite

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“…The changes in water spectra in response to any change of water molecular network are very subtle, and require a data mining approach. The recognition of a high information potential of water spectra stimulated the development of novel analytical methods and even new computing tools, in order to meet the needs of the aquaphotomics data analysis [26,41,42,43]. A step-by-step explanation of aquaphotomics analysis supplemented by analytical tools currently at disposal is provided in Tsenkova et al (2018) [26].…”

Section: Water Spectrum As a Source Of Informationmentioning

confidence: 99%

“…Similarly to perturbation by light, intentional perturbation by temperature is often used in aquaphotomics as it is possible to use temperature dependent NIR spectra to obtain structural and quantitative information of the aqueous systems [42,43,49,50]. For instance, temperature perturbation was employed to study structural changes of ovalbumin as a model protein in aqueous solutions [51].…”

Section: Water Spectrum As a Source Of Informationmentioning

confidence: 99%

Aquaphotomics—From Innovative Knowledge to Integrative Platform in Science and Technology

Munćan

Tsenkova

2019

Molecules

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Aquaphotomics is a young scientific discipline based on innovative knowledge of water molecular network, which as an intrinsic part of every aqueous system is being shaped by all of its components and the properties of the environment. With a high capacity for hydrogen bonding, water molecules are extremely sensitive to any changes the system undergoes. In highly aqueous systems—especially biological—water is the most abundant molecule. Minute changes in system elements or surroundings affect multitude of water molecules, causing rearrangements of water molecular network. Using light of various frequencies as a probe, the specifics of water structure can be extracted from the water spectrum, indirectly providing information about all the internal and external elements influencing the system. The water spectral pattern hence becomes an integrative descriptor of the system state. Aquaphotomics and the new knowledge of water originated from the field of near infrared spectroscopy. This technique resulted in significant findings about water structure-function relationships in various systems contributing to a better understanding of basic life phenomena. From this foundation, aquaphotomics started integration with other disciplines into systematized science from which a variety of applications ensued. This review will present the basics of this emerging science and its technological potential.

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“…A series of articles were also published on employing and developing various chemometrics methods specifically for temperature-perturbed samples (Peinado et al, 2006 ; Shao et al, 2010 , 2018 ; Kang et al, 2011 ; Shan et al, 2015 ; Cui et al, 2017b ). Instead of trying to eliminate the influence of temperature, a Parallel Factor (PARAFAC) model was used to extract and separate relevant sources of both physical and chemical information (Peinado et al, 2006 ).…”

Section: Chemometrics- the Importance Of Consistencymentioning

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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Chemometric algorithms for analyzing high dimensional temperature dependent near infrared spectra

Cited by 35 publications

References 36 publications

Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy

Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy

Aquaphotomics—From Innovative Knowledge to Integrative Platform in Science and Technology

Essentials of Aquaphotomics and Its Chemometrics Approaches

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