摘要
采用定量结构-保留相关性(QSRR)方法,研究紫苏叶和紫苏子挥发油共有组分的结构与气相色谱保留值之间的构效关系,计算45种挥发油成分的分子形状属性指数和分子连接性指数,用多元回归方法分析这些挥发油成分的气相色谱保留指数与这两种指数的关系,获得相应的定量结构-保留相关关系模型。得到的相关方程的相关系数为0.985,属于显著性相关,利用方程计算得到的估算值与实验值的相对平均误差为3.40%,两者基本吻合。说明QSRR方法应用于食品性质的研究令人满意。
The structure-activity relationship between the common components in volatile oil from seeds and leaves of Perilla frutescens and their retention values in gas chromatography was investigated by quantitative structure-retention relationship（QSRR） method.Molecular shape index and molecular connection index of forty-five components in volatile oil were calculated to explore the status of molecular bonding valence and topological environment.The relationship between the retention index（RI） of these volatile oil components in gas chromatography and molecular shape index or molecular connection index was analyzed by multiple regression method.A model of quantitative relationship between molecular structure and retention characteristics of common components in volatile oil was established.Correlation coefficient from corresponding equations was 0.985,which exhibited a significant correlation.Moreover,average relative error between calculated data and experimental data was 3.40%.Therefore,QSRR method is suitable for the property investigation of foodstuffs.
出处
《食品科学》
EI
CAS
CSCD
北大核心
2010年第18期248-251,共4页
Food Science
基金
江苏省青蓝工程科研基金项目(QL20072)
江苏省高校自然科学研究项目(09KJD150012)
徐州市科技计划研究项目(XM08C015)
