title: QSRR Modeling for Metabolite Standards Analyzed by Two Different Chromatographic Columns Using Multiple Linear Regression.
abstract: Modified quantitative structure retention relationships (QSRRs) are proposed and applied to describe two retention data sets: A set of 94 metabolites studied by a hydrophilic interaction chromatography system under organic content gradient conditions and a set of tryptophan and its major metabolites analyzed by a reversed-phase chromatographic system under isocratic as well as pH and/or simultaneous pH and organic content gradient conditions. According to the proposed modification, an additional descriptor is added to a conventional QSRR expression, which is the analyte retention time, tR(R), measured under the same elution conditions, but in a second chromatographic column considered as a reference one. The 94 metabolites were studied on an Amide column using a Bare Silica column as a reference. For the second dataset, a Kinetex EVO C18 and a Gemini-NX column were used, where each of them was served as a reference column of the other. We found in all cases a significant improvement of the performance of the QSRR models when the descriptor tR(R) was considered.
authors.affiliation: Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece. chrizisi@hotmail.com.
authors.forename: Chrysostomi
authors.initials: C
authors.lastname: Zisi
authors.affiliation: Infrastructure and Environment Research Division, School of Engineering, University of Glasgow, Rankine Building, Oakfield Avenue, G12 8LT Glasgow, United Kingdom. isampsonides@yahoo.gr.
authors.forename: Ioannis
authors.initials: I
authors.lastname: Sampsonidis
authors.affiliation: Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece. fasoula.stella@gmail.com.
authors.forename: Stella
authors.initials: S
authors.lastname: Fasoula
authors.affiliation: Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece. kpapachr@hotmail.com.
authors.forename: Konstantinos
authors.initials: K
authors.lastname: Papachristos
authors.affiliation: Helmholtz Zentrum München, Research Unit Analytical BioGeoChemistry, Ingolstaedter Landstrasse 1, D-85764 Neuherberg, Germany. michael.witting@helmholtz-muenchen.de.
authors.forename: Michael
authors.initials: M
authors.lastname: Witting
authors.affiliation: Department of Medicine, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece. gkikae@auth.gr.
authors.forename: Helen G
authors.initials: HG
authors.lastname: Gika
authors.affiliation: Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece. nikitas@chem.auth.gr.
authors.forename: Panagiotis
authors.initials: P
authors.lastname: Nikitas
authors.affiliation: Department of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
authors.forename: Adriani
authors.initials: A
authors.lastname: Pappa-Louisi
keywords: HPLC retention; metabolites identification; quantitative structure retention relationship models