食用植物油中脂肪酸QSRR的研究

A Quantitative Structure Retention Relationship Study for Predicting Chromatographic Retention Times of Fatty Acids in Edible Vegetable Oil

将食用植物油中的脂肪酸转化为相应的脂肪酸甲酯,并采用立体结构参数Steric and Electronic Descriptors(SEDs)表征其分子结构,然后运用多元线性回归(MLR)方法,建立了预测食用植物油中脂肪酸(甲酯)的定量结构-色谱保留相关(QSRR)模型,同时采用内部及外部双重验证的方法对所建模型的稳定性能和预测能力进行了分析和验证。建模计算值、留一法(LOO)交互检验(CV)预测值和外部样本预测值的相关系数R、R LOO、Q2ext分别为0.9990、0.9970、0.9860。结果表明,SEDs参数能较好地表征食用植物油中的脂肪酸甲酯分子的结构信息,所建立的QSRR模型具有良好的稳定性和预测能力,为间接分析鉴定食用植物油中脂肪酸提供了一种方便有效的新途径。

A quantitative structure-retention relationship （QSRR） model to predict the chromatographic retention times of fatty acids in edible vegetable oil was established by multiple linear regression （MLR） following methyl esterification and characterization using the steric and electronic descriptors （SEDs）. The prediction stability and capability of the model were analyzed by internal and external validation. The correlation coefficient （R） for the established model and the correlation coefficient （RLOO） of leave-one-out （LOO） cross-validation were 0.9990 and 0.9970, respectively, and the Q2 ext was 0.9860. Results indicated that the molecular structures of fatty acid methyl esters were well characterized by SEDs parameters, and this model had good stability and predictability. The proposed model could provide an important support to analyze and identify the fatty acids in cooking oil indirectly.