Temperature-Dependent Near-Infrared Spectroscopy for Sensitive Detection of Glucose

Abstract

南开大学化学学院 天津市生物传感与分子识别重点实验室 天津 300071) 摘要 温控近红外光谱在混合体系定量分析以及分子间相互作用分析中已得到应用. 本工作利用互因子分析方法 (MFA)探索了温控近红外光谱技术测定血清样品中低浓度葡萄糖含量的可行性. 测量了不同温度下葡萄糖含量分别为 1.0～15.0 mmol/L 和 0.0～1.0 mmol/L 的两组血清溶液的近红外光谱, 并利用 MFA 进行了定量计算. 结果表明, 利用该 方法可以实现样品中微量葡萄糖的准确定量, MFA 提取的标准信号(SS)的相对强度和葡萄糖浓度之间的线性相关系数 R 分别为 0.9923 和 0.9895, 预测均方根误差(RMSEP)分别为 0.35 和 0.07 mmol/L.Abstract Temperature-dependent near-infrared (NIR) spectroscopy has been proposed and used in the quantitative analysis of multi-component mixtures and the understanding of the interactions in solutions. Mutual factor analysis (MFA) was developed, in our previous work, to detect glucose content in aqueous solutions and serum samples using the NIR spectra measured at different temperatures. The essence of the algorithm is to extract and compare the spectral component, named as standardized signal (SS), mutually contained in the spectral data of different samples. The relative quantity of SS can be used to build the calibration model for quantitative analysis. Furthermore, the spectral information of water can be used for the analysis, because the change of the water spectrum with temperature is a reflection of the change in glucose content. In this work, serum samples with low glucose concentration were prepared and measured at the temperature range of 30～60 ℃ with a step of 5 ℃. The feasibility of MFA in the quantitative determination of low concentration samples was further studied. Serum solutions with glucose content of 1.0～15.0 mmol/L and 0.0～1.0 mmol/L were prepared, respectively. Before calculation of MFA, continuous wavelet transform (CWT) was used to improve the resolution of the spectra. The results show that MFA can achieve an accurate quantification of the glucose content. The linear correlation coefficients (R) of the calibration models between the relative quantity of SS and the concentration of glucose are 0.9923 and 0.9895, respectively, and the root-mean-squared error of prediction (RMSEP) are 0.35 and 0.07 mmol/L, respectively. The relative error of predicted concentration of samples in the validation set obtained from the calibration model of samples with a concentration of 1.0～15.0 mmol/L are in the range of -12.00%～5.64%, which are in a reasonable level for clinical uses. Temperature-dependent NIR spectroscopy combined with MFA may be a potential way for detecting the micro-content components in complex aqueous systems.

Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy

“…In order to simplify the calculation, two-dimensional algorithms were also proposed for analyzing high-dimensional data. MFA was developed for the analysis of temperaturedependent NIR spectra [15,16]. The method unfolds a high-dimensional data array into a combined data matrix and then extracts the common spectral feature contained in the spectra of different temperatures or different concentrations by PCA.…”

“…To simplify the calculation, low-dimensional algorithms were also proposed for analyzing high-dimensional temperature-dependent NIR spectral data. Mutual factor analysis (MFA) was proposed, and multilevel simultaneous component analysis (MSCA) was applied for the quantitative analysis of glucose solutions and serum samples [15][16][17]. A quantitative model was established for predicting the glucose content in aqueous and serum samples.…”

Analyzing the Water Confined in Hydrogel Using Near-Infrared Spectroscopy

“…In our previous work, the quantitative spectra–temperature relationship (QSTR) model was established and applied to the quantitative analysis of aqueous mixtures. 24,25 The structures and function of water in an anti-freezing system 26 and the chemical transformations of oligopeptides, 27 proteins, 28,29 and temperature-sensitive polymers 30,31 were obtained from the change in the NIR spectra of water with concentration and temperature. Furthermore, with the help of molecular simulation, nine water structures with different hydrogen bonding were proposed and described by the form of AmDn, in which m and n are the number of proton acceptors and donors in a water molecule.…”