Chemometrics to chemical modeling: novel molecular distance-edge vector (lambda) in alkanes and retention index of gas chromatography

Systematic studies are made on application of chemometrics to chemical mode ling and/or molecular modeling as well as the regularity of retention index for gas chromatography (GC). A set of novel molecular graph theoretical pa rameters, called the molecular distance-edge (MDE) vector (lambda), is prop osed and found to be excellently correlated to retention index of GC for al kanes. The MDE parameters were tested by the multiple linear regression (ML R) estimation and prediction of the retention index of GC, and the results obtained are satisfactory.