摘要
对链烷烃、链烷醇、苯系列和酮类化合物选择适当的分子连接性指数，用摩尔响应值对它们进行多元线性回归，结果表明两者之间存在良好的相关性。
It has been shown that there exists very good correlation between molar response values and corresponding molecular connectivity indices for alkane, benzene series and alkanol on both TCD and FID and for ketone on TCD. The results of multivariate linear regression are as follows. Molar response values(S M) on TCD: alkanes \ S M =32.55+32.71 1 X+1.20 2 X-7.33 3 X, r=0.995 1, S=1.631 3, N=32 (1) benzene series \ S M =30.00+20.30 1 X ν+13.32 2 X, r=0.988 0, S=2.768 9, N=13 (3) alkanols \ S M =42.22+23.71 1 X ν+4.52 2 X, r=0.991 4, S=3.961 0, N=17 (5) ketones \ S M =55.10+21.46 1 X ν+4.82 2 X ν, r=0.991 4, S=3.136 1, N=11 (7) Molar response values (S M) on FID: alkanes \ S M =14.58+23.76 1 X+7.77 2 X+2.52 3 X, r=0.996 7, S=2.176 2, N=50 (2) benzene series \ S M =39.45+22.25 1 X ν+6.63 2 X, r=0.988 0, S=2.413 7, N=20 (4) alkanols \ S M =-5.31+25.48 1 X ν+8.92 2 X ν r=0.993 0, S=4.897 9, N=14 (6) where r and S are regression coefficient and residual standard deviation, respectively; N is the data number ; 1 X, 2 X and 3 X are the first, second and third order molecular connectivity indices, respectively. 1 X ν and 2 X ν are the first and second order molecular connectivity indices for which the oxygen atom and the degree of unsaturation has been revised, respectively.
出处
《色谱》
CAS
CSCD
北大核心
1997年第3期181-184,共4页
Chinese Journal of Chromatography
关键词
气相色谱法
分子连接性指数
摩尔响应值
gas chromatography, thermal conductivity detector, flame ionization detector, molecular connectivity index, molar response value
