title: Water can be a probe for sensing glucose in aqueous solutions by temperature dependent near infrared spectra.
abstract: Near infrared (NIR) spectra are sensitive to the variation on water structure caused by perturbations, such as temperature and additives. In this work, water was applied as a probe to detect glucose in aqueous glucose solutions and human serum samples. Spectral changes of water were captured from the temperature dependent NIR spectra using multilevel simultaneous component analysis (MSCA). The first and second level model were established to describe the quantitative spectra-temperature relationship (QSTR) and the quantitative spectra-concentration relationship (QSCR), i.e., the calibration curve, respectively. The score of the first level model shows that the content of free OH in water molecules increases with temperature elevation. The correlation coefficients (R2) of the QSTR model between the score and temperature are higher than 0.99, and that of the calibration model (QSCR) between the spectral features of water clusters and the concentration of glucose are 0.99 and 0.84 for glucose solutions and serum samples, respectively. External validation of the calibration model was further performed with human serum samples. The standard error of the prediction is 0.45. In addition, the linearity of the QSCR models may reveal that glucose interacts with small water clusters and enhances the formation of the hydration shell. Therefore, using water as a probe may provide a new way for quantitative determination of the analytes in aqueous solutions by NIR spectroscopy.
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Cui
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
authors.forename: Xiuwei
authors.initials: X
authors.lastname: Liu
authors.affiliation: Laboratory of Clinic, People's Hospital of Gaomi City, Gaomi, Shandong 261000, PR China.
authors.forename: Xiaoming
authors.initials: X
authors.lastname: Yu
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China.
authors.forename: Wensheng
authors.initials: W
authors.lastname: Cai
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, PR China; Tianjin Key Laboratory of Biosensing and Molecular Recognition, Tianjin 300071, PR China; State Key Laboratory of Medicinal Chemical Biology, Tianjin 300071, PR China; Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, PR China. Electronic address: xshao@nankai.edu.cn.
authors.forename: Xueguang
authors.initials: X
authors.lastname: Shao
mesh_terms: D001786:Blood Glucose / Q000032:analysis*; D002138:Calibration; D005947:Glucose / Q000032:analysis*; D006801:Humans; D012996:Solutions; D019265:Spectroscopy, Near-Infrared; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D001786:Blood Glucose; D012996:Solutions; D014867:Water; D005947:Glucose
keywords: Glucose sensing; Multilevel simultaneous component analysis; Near infrared spectroscopy; Temperature; Water