title: Estimating chromatographic enantioselectivity (α) from gradient enantioselective chromatography data.
abstract: Calculation of chromatographic enantioselectivity (α) is critically important in enantioselective chromatographic method development studies. The fact that α can only be calculated from isocratic elution conditions, whereas gradient elution conditions are predominantly used in method development screening, presents some problems for the use of α as a scoring indicator for automated, intelligent enantioselective chromatography method development systems. In this study, an empirical algorithm was developed to estimate α at isocratic conditions based upon information collected from a gradient elution. The algorithm was validated for SFC applications and has been shown to accurately predict enantioselectivity for a wide variety of racemic test analytes eluted on different chiral column and mobile phase conditions.
authors.affiliation: Separation and Purification Center of Excellence, Merck & Co., Inc., Rahway, New Jersey, USA. Xiaoyi_Gong@Merck.Com
authors.forename: Xiaoyi
authors.initials: X
authors.lastname: Gong
authors.forename: Tim
authors.initials: T
authors.lastname: Craven
authors.forename: Wes
authors.initials: W
authors.lastname: Schafer
authors.forename: Zainab
authors.initials: Z
authors.lastname: Pirzada
authors.forename: Mirlinda
authors.initials: M
authors.lastname: Biba
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Welch
mesh_terms: D000465:Algorithms; D002482:Cellulose / Q000031:analogs & derivatives*; D002623:Chemistry Techniques, Analytical / Q000379:methods; D002853:Chromatography, Liquid / Q000379:methods; D025924:Chromatography, Supercritical Fluid / Q000379:methods; D054852:Small Molecule Libraries / Q000737:chemistry; D013237:Stereoisomerism
chemical_list: D054852:Small Molecule Libraries; D002482:Cellulose