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将有机化合物分子中的非氢原子分为4类,将不同非氢原子自身及非氢原子之间的关系参数化构建出新的结构描述符,对部分取代苯胺类化合物分子结构进行参数化表达,采用逐步回归(SMR)和多元线性回归(MLR)方法构建化合物结构与相对甜度之间的关系模型.该模型的建模相关系数为0.852,“留一法”交互检验的相关系数为0.706,标准偏差为0.293,表明结构描述符能较好地表征化合物分子的结构特征.根据研究结果推测:取代苯胺类化合物苯环上取代基越多,相对甜度值越大,反之相对甜度值越小.
The non-hydrogen atoms in organic compounds are divided into four categories, the new structure descriptors are constructed by parameterizing the relationship between different non-hydrogen atoms and non-hydrogen atoms, and the molecular structures of partially substituted aniline compounds are parametrically expressed (SMR) and multivariate linear regression (MLR) were used to construct the relationship between compound structure and relative sweetness.The modeling correlation coefficient of this model was 0.852, and the correlation coefficient Is 0.706, and the standard deviation is 0.293, indicating that structural descriptors can better characterize the structural characteristics of the compounds.According to the results of the study, it is presumed that the more substituted benzene amines on the benzene ring the greater the relative sweetness, The smaller the value.