QSPR study of molecular space distance indices and chromatographic retention indices on aldehydes and ketones
Yang Lin · Journal of Qinghai Normal University · 2012
According to the stable molecular space configuration of 35 aldehydes and ketones computed by the lowest energy principle in ChemWindow,creating molecular matrix M after setting one representative atom as origin of coordinates with Chembio Office.This paper first defined space distance indices,YS and YF,second,with the application of multiple linear regression,it established QSPR models about the relationship between the defined space distance indices with gas chromatographic relative retention time of 35 aldehydes and ketones,the correlation coefficient are all over 0.9.In brief,this model has higher prediction ability and reliability,also provides a new idea and method for chromatographic analysis and QSPR research.