title: Trilinear multiplicative modelling of thin layer chromatography retention as a function of solute, organic modifier and its concentration.
abstract: We have recently shown in a preliminary study, that the retention in TLC, expressed as R(F) values, can be modelled in multiplicative trilinear way (solute × mobile phase × stationary phase), explaining almost all variance. Such possibility did not occur in the case of k or R(M) values. This paper is a continuation of investigation about this phenomenon. We perform here a trilinear decomposition of two datasets (normal-phase and RP) of 35 model compounds organized differently as in the previous study: solute × modifier × concentration. The resulted models explain 96.8% of whole variance on silica and 90.33% of RP18 variance. No strict correlation with any particular molecular descriptor was found, although the mean electrotopological state index (Ms) was fairly correlated with RP contributions. The results confirm definitively a general possibility to model TLC retention in a multiplicative manner and inspire for further research in this field.
authors.affiliation: Department of Medicinal Chemistry, Medical University of Lublin, Lublin, Poland. lukasz.komsta@umlub.pl
authors.forename: Łukasz
authors.initials: Ł
authors.lastname: Komsta
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Radoń
authors.forename: Beata
authors.initials: B
authors.lastname: Radkiewicz
authors.forename: Robert
authors.initials: R
authors.lastname: Skibiński
mesh_terms: D002855:Chromatography, Thin Layer / Q000379:methods*; D008956:Models, Chemical; D012822:Silicon Dioxide / Q000737:chemistry; D012996:Solutions / Q000737:chemistry*
chemical_list: D012996:Solutions; D012822:Silicon Dioxide