近红外光谱偏最小二乘法测定三元混合物中甲醇和乙醇的含量  

Determination of Methanol and Ethanol in Ternary Mixture by Near Infrared Spectroscopy with PLS Regression

作　　者：逯家辉[1] 蒋朝军[1] 孟庆繁[1] 高朝辉[1] 韦韦[1] 赵航[1] 滕利荣[1] 

机构地区：[1]吉林大学生命科学学院生物药学系,长春130012

出　　处：《吉林大学学报（理学版）》2005年第3期368-371,共4页Journal of Jilin University:Science Edition

基　　金：吉林省科技发展基金(批准号: 20020503 2)

摘　　要：应用偏最小二乘法建立了甲醇、乙醇和水三元混合体系近红外光谱的校正模型, 采用交互验证方式对模型精度进行检验. 通过选取波长, 使所建模型中甲醇测定相关系数r达到0. 999 91, 交互验证均方根误差(RMSECV)为0. 431, 乙醇的r达到0. 999 98, RMSECV为0. 193. 用所建模型测定样品, 与气相色谱法分析结果相近, 相对误差小于3. 505%.We have applied partial least squares (PLS) to establish a calibration model, the precision of which is verified by cross-validation. Via adopting optimum wavelength to calibrate, a satisfactory model has been established. In this model, the correlation coefficient in methanol determination is 0.999 91, the root mean square error of cross-validation (RMSECV) is 0.431 ; in ethanol determination, the correlation coefficient is up to 0.999 98, and the RMSECV is 0.193. Compared with that of gas chromatography, the relative error of the sample determination results is not more than 3.505%.

关 键 词：近红外光谱 偏最小二乘法 甲醇 乙醇 

分 类 号：O657.33[理学—分析化学]