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Chemometrics to chemical modeling: Novel molecular distance‐edge vector (λ) in alkanes and retention index of gas chromatography
Author(s) -
Yin ChunSheng,
Pan ZhongXiao,
Yi ZhongSfaeng,
Li ZhiIiang,
Zhang MaoSen
Publication year - 1999
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19990170210
Subject(s) - chemistry , kovats retention index , chemometrics , gas chromatography , molecular descriptor , molecular graph , chromatography , gas chromatography–mass spectrometry , index (typography) , graph , analytical chemistry (journal) , biological system , quantitative structure–activity relationship , mass spectrometry , stereochemistry , mathematics , discrete mathematics , world wide web , computer science , biology
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.