title: Retention modeling and retention time prediction in gas chromatography and flow-modulation comprehensive two-dimensional gas chromatography: The contribution of pressure on solute partition.
abstract: This study aims at modelling and predicting solute retention in capillary Gas Chromatography (GC) and Flow Modulation comprehensive GC (FM-GCxGC). A new thermodynamic model, taking into account the effects of temperature and pressure, is proposed to describe the variation of the equilibrium partition constant of a solute during its elution. This retention model was challenged with the classical one, and both were applied to: (i) stationary phase film thickness indirect estimation; (ii) retention time (RT) prediction of a set of 11 model polycyclic aromatic hydrocarbons (PAHs) on the SLB-IL60 and DB-35MS columns, in temperature-programmed mode. Film thickness determination led to values about 2 times lower than those indicated by column nominal dimensions, whatever the employed model. Prediction of retention times in GC led to 0.84 and 0.26% mean errors using the classical and the extended models, respectively. Prediction in GCxGC gave 5.5 and 0.44% mean errors in 1st dimension RTs, and 7.3 and 2.2% mean errors in 2nd dimension RTs, using the classical and the extended models, respectively.
authors.affiliation: Normandie Université, Laboratoire SMS-EA3233, Université de Rouen, F-76821 Mont Saint Aignan, France.
authors.forename: Antoine
authors.initials: A
authors.lastname: Burel
authors.affiliation: Normandie Université, Laboratoire SMS-EA3233, Université de Rouen, F-76821 Mont Saint Aignan, France.
authors.forename: Marie
authors.initials: M
authors.lastname: Vaccaro
authors.affiliation: Normandie Université, Laboratoire SMS-EA3233, Université de Rouen, F-76821 Mont Saint Aignan, France.
authors.forename: Yohann
authors.initials: Y
authors.lastname: Cartigny
authors.affiliation: Normandie Université, Laboratoire SMS-EA3233, Université de Rouen, F-76821 Mont Saint Aignan, France.
authors.forename: Séverine
authors.initials: S
authors.lastname: Tisse
authors.affiliation: Normandie Université, Laboratoire SMS-EA3233, Université de Rouen, F-76821 Mont Saint Aignan, France.
authors.forename: Gérard
authors.initials: G
authors.lastname: Coquerel
authors.affiliation: Normandie Université, Laboratoire SMS-EA3233, Université de Rouen, F-76821 Mont Saint Aignan, France. Electronic address: pascal.cardinael@univ-rouen.fr.
authors.forename: Pascal
authors.initials: P
authors.lastname: Cardinael
mesh_terms: D002849:Chromatography, Gas / Q000379:methods*; D011084:Polycyclic Aromatic Hydrocarbons / Q000032:analysis; D011312:Pressure; D013696:Temperature; D013816:Thermodynamics
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons
keywords: Capillary gas chromatography; Comprehensive two dimensional gas chromatography; Flow-modulation; Retention time prediction; Solute retention