Quantification of different water species in acetone using a NIR-triple-wavelength fiber laser

Andrews, Nicholas L.; MacLean, Amy G.; Saunders, John E.; Barnes, Jack A.; Loock, Hans‐Peter; Saad, Mohammed; Jia, Chenglai; Ramaswamy, Kishor; Chen, Lawrence R.

doi:10.1364/oe.22.019337

Cited by 14 publications

(8 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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). PARAFAC analysis was also used to rationalize concentration-dependent peak shifts and quantification of different water species in acetone (Andrews et al, 2014), and also for a quantitative analysis of the NIR spectra of temperature-perturbed mixtures, water-ethanol-propanol and water-ethanol-glycerin (Peinado et al, 2006). Multilevel simultaneous component analysis (MSCA) has been applied to the investigation of a relationship between temperature and NIR spectra of different samples in different concentrations: water-ethanol-isopropanol, (Shan et al, 2015) and water-glucose (Cui et al, 2017a) under temperature-perturbation.…”

Section: Chemometrics- the Importance Of Consistencymentioning

confidence: 99%

Essentials of Aquaphotomics and Its Chemometrics Approaches

et al. 2018

View full text Add to dashboard Cite

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.

show abstract

Section: Chemometrics- the Importance Of Consistencymentioning

confidence: 99%

Essentials of Aquaphotomics and Its Chemometrics Approaches

et al. 2018

View full text Add to dashboard Cite

show abstract

“…Since the drEEM toolbox requires a 3-dimensional data cube, the square root of the 2-D absorption spectra were multiplied by the square root of their transpose (decimated by 10) to generate a mock-EEM spectrum that could be analyzed. 16 This ensured that the same number of components was present in both dimensions and that the magnitude of absorption matched that of the sample.…”

Section: Parallel Factor (Parafac) Analysismentioning

confidence: 99%

Determination of the thermal, oxidative and photochemical degradation rates of scintillator liquid by fluorescence EEM spectroscopy

Andrews

Fan

Forward

et al. 2017

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The thermal, oxidative and photochemical stability of the scintillator liquid proposed for the SNO+ experiment has been tested experimentally using accelerated aging methods. The stability of the scintillator constituents was determined through fluorescence excitation emission matrix (EEM) spectroscopy and absorption spectroscopy, using parallel factor analysis (PARAFAC) as an multivariate analysis tool. By exposing the scintillator liquid to a well-known photon flux at 365 nm and by measuring the decay rate of the fluorescence shifters and the formation rate of their photochemical degradation products, we can place an upper limit on the acceptable photon flux as 1.38 ± 0.09 × 10 photon mol L. Similarly, the oxidative stability of the scintillator liquid was determined by exposure to air at several elevated temperatures. Through measurement of the corresponding activation energy it was determined that the average oxygen concentration would have to be kept below 4.3-7.1 ppb (headspace partial pressure below 24 ppm). On the other hand, the thermal stability of the scintillator cocktail in the absence of light and oxygen was remarkable and poses no concern to the SNO+ experiment.

show abstract

“…Using the technique, three spectral components of water were detected and the hydrogen bonding in aqueous system was analyzed . Studies using parallel factor (PARAFAC) analysis and independent component analysis (ICA) were also reported. In our previous work, multilevel simultaneous component analysis (MSCA) was adopted to study the relationship between temperature and the NIR spectra measured at different temperature of the samples in different concentration.…”

Section: Introductionmentioning

confidence: 97%

Understanding the Molecular Interaction in Solutions by Chemometric Resolution of Near−Infrared Spectra

et al. 2017

View full text Add to dashboard Cite

Interactions in aqueous solutions have been extensively studied using spectroscopic techniques. Due to the complexity of the spectra, however, it is difficult to obtain the spectral components showing the interactions in the system. In this study, a chemometric method for resolution of overlapping analytical signals was proposed based on the rotation of the loadings in principal component analysis (PCA). The method was applied to calculating the spectra of ethanol and water from the near infrared (NIR) spectra of ethanol−water mixtures. The calculated spectra were found to be more reliable to reflect the structures in the mixture, from which the interactions between water and C−H groups were observed, the change of the ordered water clusters were revealed, and water was proved to be a sensitive probe for analyzing the structural changes and the interactions in solutions. Furthermore, the difference between the calculated and the measured spectra of the solutions with different concentration was analyzed. It was shown that the interaction of water and ethanol varies non‐linearly with the concentration.

show abstract

Quantification of different water species in acetone using a NIR-triple-wavelength fiber laser

Cited by 14 publications

References 30 publications

Essentials of Aquaphotomics and Its Chemometrics Approaches

Essentials of Aquaphotomics and Its Chemometrics Approaches

Determination of the thermal, oxidative and photochemical degradation rates of scintillator liquid by fluorescence EEM spectroscopy

Understanding the Molecular Interaction in Solutions by Chemometric Resolution of Near−Infrared Spectra

Contact Info

Product

Resources

About