分子连接性指数与薄层色谱保留值的相关性研究

Studies on the Correlation Between Molecular Connectivity Index and Retention Value in Thin-Layer Chromatography(TLC)

把分子连接性指数法应用到１０种氨基酸、１１种硫醚、６种硫醇和２０种醛、酮的２，４－二硝基苯腙薄层色谱保留值的相关性研究中。结果表明，相关系数均达优良级，标准偏差均在实验误差内。从而说明分子连接性指数法用在预测色谱保留值方面的广泛性和可靠性。

Molecular connectivity index method (MCI) is popular in quantitation of structure/chromatographic retention relationship (QSRR).In this paper, we have initiated the relationship between molecular connectivity index and retention value in TLC for ten amino acids, eleven sulfides, six mercaptans and twenty 2,4-dinitrophenylhydrazones of aldehydes or ketones respectively. The corresponding regression equations are listed:(1)R_M =-0.2850￣1X￣v+1.0094(R= 0.9941, S= 0.0269),(2)R_M = 0.1017￣1X-0.8040(R=0. 9774,S=0.0606),(3) R_M=0.0592￣1X￣2+ 0. 8597￣1X- 2. 9543tR=0. 9926, S= 0.0615), and (4) R_M=0.025￣1X￣v2 - 0. 2923￣1X￣v + 0. 6874(R= 0.9894, S=0.0344), where R represents correlation coefficient; S represents 1.standard deviation. Excellent agreements are obtained between calculated and experimental values.Molecular connectivity index not only is easy to be calculated, but also can reflect topological structure information for a molecule. So, it has also implied that MCI method will be a new and effective attempt in prediction of chromatographic retention, optimization of chromatographic system and explanation of mechanism of chromatographic separation.