Chemometrics to chemical modeling: Novel molecular distance‐edge vector (λ) in alkanes and retention index of gas chromatography
Chunsheng Yin, Zhongxiao Pan, Zhong‐Sfaeng Yi, Z. Li, Maosen Zhang · Chinese Journal of Chemistry · 1999
Abstract Systematic studies are made on application of chemometrics to chemical modeling and/or molecular modeling as well as the regularity of retention index for gas chromatography (GC). A set of novel molecular graph theoretical parameters, called the molecular distance‐edge (MDE) vector (λ), is proposed ad found to be excellently correlated to retention index of GC for alkanes. The MDE parameters were tested by the multiple linear regression (MLR) estimation and production of the retention index of GC, and the results obtained are satisfactory.