利用近红外光谱技术快速检测邻苯二甲酸酯类物质

Rapid Detection of Phthalate by NIR Spectroscopy

目的:以红茶为研究载体,应用近红外光谱技术建立食品、药品中塑化剂的快速检测方法。方法:测定了加入4种邻苯二甲酸酯类的红茶饮料的近红外光谱数据,经过光谱预处理,以偏最小二乘法(PLS)建立回归模型,用于饮料中塑化剂总量以及单一塑化剂含量的定量分析。结果:塑化剂总量,邻苯二甲酸甲酯,邻苯二甲酸乙酯,邻苯二甲酸丁酯,邻苯二甲酸辛酯定量模型的决定系数(R2)分别为0.992 3,0.989 5,0.992 7,0.984 2,0.987 9。预测模型的外部验证相关系数(r)依次为0.987 7,0.988 1,0.989 1,0.977 1,0.976 2。预测集标准偏差(RMSEP)依次为0.164 0,0.147 0,0.027 6,0.025 8,0.070 2。结论:近红外光谱技术对塑化剂的定量分析具有较高的准确度,可将其作为食品、药品中塑化剂含量的快速检测方法。

Objective：To establish a rapid detection method for plasticizing agents in food and drugs by using near infrared spectroscopy （NIR）. Method： The spectral data of a black tea beverage were measured and acquired by NIR spectrometer. After spectral preprocessing, partial least squares （PLS） regression models were established for the total amount of plasticizer in the beverage, as well as single quantitative analysis of the plasticizer content. Result： The model coefficients of determination （R2） of the total amount of plasticizers, phthalate, methyl phthalate, ethyl phthalate, butyl phthalate, octyl were 0.992 3, 0.989 5, 0.992 7, 0.984 2, and 0.987 9, respectively. The external validation coefficients （r） of the established prediction model were 0.987 7, 0.988 1, 0.989 1, 0.977 1, and 0.976 2, respectively. The standard deviations of the prediction sets （RMSEP） are 0.164 0, 0.147 0, 0.027 6, 0.025 8, and 0.070 2, respectively. Conclusion： The rapid and quantitative analysis method for plasticizer by NIR is characterized by fast and accuracy and might be used as a method for rapid determination of the plasticizer content in quality control of food and medicine.