定量结构-保留相关关系辅助气相色谱-质谱法和气相色谱-红外光谱法定性分析香精中的醛酮酯类化合物  

Quantitative Structure-Retention Relationship Assisted Gas Chromatography-Mass Spectroscopy / Gas ChromatographyInfrared Spectroscopy for Analysis of Aldehydes,Ketones and Esters in Fragrances

作　　者：黄翼飞[1] 蔡赞 吴君章[1] 周瑢[1] 肖小华[2] 李攻科[2] 

机构地区：[1]广东中烟工业有限责任公司技术中心,广州510000 [2]中山大学化学与化学工程学院,广州510275

出　　处：《分析化学》2015年第10期1558-1564,共7页Chinese Journal of Analytical Chemistry

基　　金：中山大学-广东中烟烟草分析科学联合实验室项目(粤烟工05XM-QK[2012]022)

摘　　要：构建了简单的醛酮酯类化合物定量结构-保留相关关系(Quantitative structure-retention relationship,QSRR),结合气相色谱-质谱/气相色谱-红外光谱(GC-MS/GC-IR)方法建立快速、准确的香精样品中醛酮酯类化合物定性分析方法。以醛酮酯标样保留时间tR为因变量,分子拓扑指数0Q为自变量进行多元线性回归拟合(MLR)得到tR=0Q×A+B的QSRR模型;混合标样预测集得到QSRR模型为tR=0.90900Q-5.279(醛酮)和tR=0.82360Q-7.422(酯),相关系数R2=0.997,测试集化合物预测值与实验值的相对误差小于5%;结合GC-MS/GC-IR分析方法检测和谱库检索化合物类别,快速准确定性分析香精样品中醛酮酯类化合物,为复杂基体中醛酮酯类同系物和同分异构体分析提供了快速、准确的定性方法。A fast and accurate method based on quantitative structure-retention relationship（ QSRR） and gas chromatography-mass spectroscopy / gas chromatography-infrared spectroscopy（ GC-MS / GC-IR） was established for analysis of aldehydes,ketones and esters in fragrances. Multiple linear regression analysis was used to establish the QSRR model,whose dependent variable and independent variable was retention time and molecular topological index0 Q,respectively. The QSRR equations were tR= 0. 90900Q- 5. 279 for aldehydes and ketones,and tR= 0. 823600Q- 7. 422 for ester with correlation coefficient of 0. 997,the relative errors between the predicted values and experimental values of test set were lower than 5%. Moreover,combined with the QSRR and GC-MS / GC-IR method,the retention time of aldehydes,ketones and esters in fragrances was simulated,showing the present method is a fast and accurate method for analysis of aldehydes,ketones and esters isomers in complex samples.

关 键 词：定量结构-保留相关关系 香精 醛 酮 酯 气相色谱-质谱 气相色谱-红外光谱 

分 类 号：TQ657[化学工程—精细化工] O657[理学—分析化学]