title: Calculations of the energy distribution from perturbation peak data--a new tool for characterization of chromatographic phases.
abstract: The calculation of the adsorption energy distribution (AED) was recently introduced as an important tool for the chromatographic community for characterization of modern phases. The AED-calculations, provides model-independent information about the numbers of different adsorption sites and their respective energy-levels, prior to the selection of an adsorption isotherm model which narrows the number of possible rival models. The selection of a proper model for the fitting of the determined raw data is crucial; if the wrong model is selected misleading information about the retention mechanism may be drawn. The AED-calculations require raw adsorption isotherm data (i.e. data points) which is unfortunately not obtained by the newly validated perturbation peak method. In this study, we developed mathematical expression allowing the use of the raw tangential slope provided by the perturbation peak method for AED calculations. The approach worked excellently and was verified against both computer-generated adsorption isotherm data as well as experimentally determined data, using three different experimental systems. It was found that the calculations of the AED, as based on perturbation peak data, converts faster and are not more sensitive to experimental noise as compared to the classical AED calculations using raw adsorption isotherm data.
authors.affiliation: Department of Physical and Analytical Chemistry, BMC Box 577, SE-751 23 Uppsala, Sweden.
authors.forename: Jörgen
authors.initials: J
authors.lastname: Samuelsson
authors.forename: Torgny
authors.initials: T
authors.lastname: Fornstedt
mesh_terms: D000327:Adsorption; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D008333:Mandelic Acids / Q000302:isolation & purification; D008962:Models, Theoretical; D011433:Propranolol / Q000302:isolation & purification
chemical_list: D008333:Mandelic Acids; C414090:methyl mandelate; D011433:Propranolol