title: [Quantitative structure-retention relationship model of organic compounds on comprehensive two-dimensional gas chromatography by heuristic method].
abstract: The descriptors of organic compounds were calculated by means of semi-empirical PM3 method and the quantitative structure-retention relationship model of organic compounds on three columns of comprehensive two-dimensional gas chromatography were set by heuristic method. The good stability and predictive power of the multi-linear model were tested and the results showed the model had good linear relationships with all squared correlation coefficients more than 0.88 and each standard deviation less than 0.105. The leave-one-out cross-validated squared correlation coefficients were corresponding with the squared correlation coefficients from the model.
authors.affiliation: College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China.
authors.forename: Yongsheng
authors.initials: Y
authors.lastname: Ji
authors.forename: Binbin
authors.initials: B
authors.lastname: Xia
authors.forename: Feng
authors.initials: F
authors.lastname: Luan
authors.forename: Xiaoyun
authors.initials: X
authors.lastname: Zhang
authors.forename: Haixia
authors.initials: H
authors.lastname: Zhang
mesh_terms: D002849:Chromatography, Gas / Q000379:methods*; D016014:Linear Models; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D009930:Organic Chemicals