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分析化学 2015

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

DOI: 10.11895/j.issn.0253-3820.150306, PP. 1558-1564

黄翼飞,蔡赞,吴君章,周瑢,肖小华,李攻科

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Abstract:

构建了简单的醛酮酯类化合物定量结构-保留相关关系(Quantitativestructure-retentionrelationship,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。

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