Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of
1College of Chemistry and Chemical Engineering, Institute of Chemometrics and Intelligent Analytical Instruments, Central South University, 410083, Changsha, People's Republic of China. yzliang@public.cs.hn.cn
Abstract:
Primary data mining on alkanes for seeking accurate quantitative relationship between molecular structure and retention indices of gas chromatography is developed in this paper. Based on the results obtained from projection pursuit (PP), a new variable named class distance variable, which essentially describes the branching structure of the alkanes, is proposed. With the help of the new variable, both fitting and prediction accuracy of the regression model can be dramatically improved. The results obtained in this work show that the technique of PP developed in statistics is a quite promising tool for seeking accurate quantitative structure-activity relationship (QSAR) and/or quantitative structure-property relationship (QSPR) researches.
Related Concept Videos
Structure of Alkanes
Hydrocarbons are the simplest organic compounds composed of carbons and hydrogens. Based on the bond order between carbons, the hydrocarbons are further classified into alkanes, alkenes, and alkynes.
Alkanes are the simplest hydrocarbons with sp3 hybrid carbon atoms. These sp3...
Nomenclature of Alkanes
The alkane nomenclature considers the length of the carbon chain, the number, and the location of the substituent to arrive at its systematic name. The IUPAC...
Physical Properties of Alkanes
Relative Stabilities of Alkenes
Mass Spectrometry: Long-Chain Alkane Fragmentation
Mass Spectrometry: Branched Alkane Fragmentation


