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

✍ Scribed by Chun-Sheng Yin; Zhong-Xiao Pan; Zhong-Sfaeng Yi; Zhi-Iiang Li; Mao-Sen Zhang

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 658 KB
• Volume: 17
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.19990170210

✦ Synopsis

The study of molecular modeling and chemical modeling, includmg the linear and the nonlinear methods, and the quantitative structure-pmpexty/activity relationship (QSWQSAR) , has been of interest to many chemists and relative scientists in recent yeam. '-' 'Ihe most important parts of the stn~ctwal parameterization methods are chemical structural descriptive parameterization and/or the selection of ml& descriptive variables. Chganic m o l d s in different structures a d d be conveniently q d as various chemical struchual graphs.49 A huge number of pph-tharetical indices were pmpoaed and applied in the studies of quantitative stmcture-pmpexty/activity relationships (QSPFVQSAR) so far. '@13