Near Infrared Spectroscopy and Chemometrics Studies of Temperature-Dependent Spectral Variations of Water: Relationship between Spectral Changes and Hydrogen Bonds:

摘要: The present study aims to provide new insights into the temperature-dependent spectral variations in near infrared (NIR) region of spectrum water by comparing chemometrics with spectroscopic analysis. Fourier transform (FT)-NIR spectra 9000–5500 cm−1 have been measured over a temperature range 5–85°C. observed changes analysed both chemometrics, such as multilinear regression (MLR), principal component (PCR) and partial least squares (PLS) regression, data analyses, second derivative, difference curve fitting. derivative NIR suggests that an intense feature around 6900 cm−1, due combination antisymmetric symmetric stretching modes water, consists at five spectra. Each may be ascribed species no, one, two, three four hydrogen bonds. Curve fitting has performed for ban...