Two-step multivariate adaptive regression splines for modeling a quantitative relationship between gas chromatography retention indices and molecular descriptors.
The relationship between retention indices and molecular descriptors of alkanes is established by two-step multivariate adaptive regression splines (TMARS). TMARS combines linear regression with multivariate adaptive regression splines (MARS). It is demonstrated for the present data set that using linear regression or MARS modeling alone causes lack of fit. TMARS avoids lack of fit and appreciably improves the prediction ability for the model. The use of this combined approach permits the development of additional understanding of the adaptive nature in MARS modeling.
Xu
Qing-Song
QS
ChemoAC, FABI, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium.
Massart
D L
DL
Liang
Yi-Zeng
YZ
Fang
Kai-Tai
KT
D002849:Chromatography, Gas / Q000379:methods*; D008958:Models, Molecular; D015999:Multivariate Analysis