Correlation Between Molar Response Values and Topological Indices
摩尔响应值与拓扑指数的关系

The correlation between molar response values of alkane, alkanol, ketone or benzene series on TCD or FID and two topological indices (molecular connectivity index. X, and a new topological index, Xz) has been examined. Linear regression results show that there exists linear correlation between them. The molar response values, SM, can be expressed as: SM= a1 b1Xt(1), SM=a2 b2Xz (2). where a1,b1,a2 and b2 are coefficients. The correlation coefficients are all over 0.97, and those of Eq(2) are better than those of Eq(1). Among these compounds, limits of relative errors of alkane calculated from Eq(1) or Eq(2) are the smallest, and those on TCD are smaller than those on FID except for benzene series. The reason is that each data set of molar response values on FID in references cited for these categories of compounds were taken from different sources which were obtained under different experimental conditions.