多元校正结合质谱数据进行四种有机物快速含量分析研究  

Multivariate Calibration Combined with Mass Spectrometry for Rapid Analysis

作　　者：李倩倩[1,2] 田旷达[2] 唐果[2] 熊艳梅[2] 闵顺耕[2] 

机构地区：[1]中国地质大学海洋学院,北京100083 [2]中国农业大学理学院应用化学系,北京100193

出　　处：《光谱学与光谱分析》2016年第2期532-536,共5页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金项目(31301685)资助

摘　　要：质谱法和化学计量学方法相结合对混合物中苯甲醛,异辛烷,乙酸丁酯,苯乙酮四种物质进行定量分析。将混合物的质量色谱图数据分别用特征选择-多元线性回归(MLR)和全谱-偏最小二乘法(PLS)这两种方法对四种物质进行定量分析。苯甲醛特征选择和全谱建模的RMSEP分别为0.062和0.091;异辛烷特征选择和全谱建模的RMSEP分别为0.048和0.057;乙酸丁酯特征选择和全谱建模的RMSEP分别为0.021和0.020;苯乙酮特征选择和全谱建模的RMSEP分别为0.010和0.032。结果表明苯甲醛,异辛烷,苯乙酮特征选择的结果均优于全谱建模的结果,乙酸丁酯特征选择的结果和全谱建模的结果相近。A mixture of four substances of benzaldehyde,iso-octane,butyl acetate,acetophenone were quantitatively analyzed by mass spectrometry combined with chemometrics.The mass chromatogram data of mixture were proceeded with two methods for quantitative analysis.One is feature selection-Multiple Linear Regression（MLR）and the other is full spectrum-Partial Least Squares（PLS）.The results show that the RMSEP of benzaldehyde were 0.062 and 0.091 after selecting m/zspectrum and full spectrum respectively;RMSEP of isooctane were 0.048 and 0.057 after selecting spectrum and full spectrum respectively;which of butyl acetate were 0.021 and 0.020 and of acetophenone were 0.010 and 0.032.The feature selection results of the mixture were better than that of the full spectrum modeling results expect butyl acetate which got similar results by the two methods.

关 键 词：质谱 偏最小二乘法 多元线性回归 特征选择 

分 类 号：O657.3[理学—分析化学]