A new hybrid (experimental-theoretical) quantitative method for detection of relative anomer concentrations in water

Abstract

A novel and inexpensive hybrid (combined experimental and theoretical) approach was used to quantitatively identify anomer proportions of d-glucose, d-galactose and d-mannose in water. The study involves three parts: recording of experimental FT-IR spectra of monosaccharides in water, calculation of vibrational frequencies of all stable anomers of monosaccharides and regression analysis of theoretical and experimental intensities. No expensive experimental processes and high-level calculations were needed during the study. The results were compared with the data from pure experimental and molecular dynamic studies. It has been concluded that in water while d-glucose and d-mannose have two stable anomers, alpha-pyranose and beta-pyranose, d-galactose has four stable anomers, alpha-pyranose, beta-pyranose, alpha-furanose and beta-furanose. Comparison of detected results with the literature data showed that the developed method is working for the quantitative detection of anomer proportions of monosaccharides in water.