title: Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase.
abstract: A new additive scheme is proposed for the precalculation of gas chromatographic retention indices of complex organic compounds. The principal feature of this approach is the absence of previously calculated I increments for any structural fragments or functional groups in the molecule. Instead, arithmetical operations involving I values of simpler structural analogues of target compounds are used directly. I precalculation for polychlorinated hydroxybiphenyls (839 congeners) on the HP-5 stationary phase was chosen as one of the most important applications of the method under discussion. Such a large number of congeners cannot be obtained as reference samples and their gas chromatographic (GC)-mass spectrometric (MS) identification should therefore be based currently on precalculated I values.
authors.affiliation: Chemical Research Institute of St. Petersburg State University, Universitetsky pr, 26, St. Petersburg 198504, Russia. igor@IZ6246.spb.edu
authors.forename: I G
authors.initials: IG
authors.lastname: Zenkevich
authors.forename: M
authors.initials: M
authors.lastname: Moeder
authors.forename: G
authors.initials: G
authors.lastname: Koeller
authors.forename: S
authors.initials: S
authors.lastname: Schrader
mesh_terms: D002849:Chromatography, Gas / Q000379:methods*; D011078:Polychlorinated Biphenyls / Q000737:chemistry*
chemical_list: D011078:Polychlorinated Biphenyls