title: Assessment of column selection systems using Partial Least Squares.
abstract: Column selection systems based on calculation of a scalar measure based on Euclidean distance between chromatographic columns, suffer from the same issue. For diverse values of their parameters, identical or near-identical values can be calculated. Proper use of chemometric methods can not only provide a remedy, but also reveal underlying correlation between them. In this work, parameters of a well-established column selection system (CSS) developed at Katholieke Universiteit Leuven (KUL CSS) have been directly correlated to parameters of selectivity (retention time, resolution, and peak/valley ratio) toward pharmaceuticals, by employing Partial Least Squares (PLS). Two case studies were evaluated, separation of alfuzosin, lamotrigine, and their impurities, respectively. Within them, comprehensive correlation structure was revealed, which was thoroughly interpreted, confirming a causal relationship between KUL parameters and parameters of column performance. Furthermore, it was shown that the developed methodology can be applied to any distance-based column selection system.
authors.affiliation: Department of Chemical Engineering, Pukyong National University, 365 Sinseon-ro, 608-739 Busan, South Korea.
authors.forename: Petar
authors.initials: P
authors.lastname: Žuvela
authors.affiliation: Department of Chemical Engineering, Pukyong National University, 365 Sinseon-ro, 608-739 Busan, South Korea. Electronic address: jayliu@pknu.ac.kr.
authors.forename: J Jay
authors.initials: JJ
authors.lastname: Liu
authors.affiliation: Department of Pharmaceutical Chemistry, Medical University of Gdańsk, Hallera 107, 80-416 Gdańsk, Poland.
authors.forename: Alina
authors.initials: A
authors.lastname: Plenis
authors.affiliation: Department of Pharmaceutical Chemistry, Medical University of Gdańsk, Hallera 107, 80-416 Gdańsk, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Bączek
mesh_terms: D002845:Chromatography / Q000295:instrumentation* / Q000379:methods*; D004340:Drug Contamination; D006801:Humans; D000077213:Lamotrigine; D016018:Least-Squares Analysis; D011799:Quinazolines / Q000302:isolation & purification*; D014227:Triazines / Q000737:chemistry / Q000302:isolation & purification*
chemical_list: D011799:Quinazolines; D014227:Triazines; C047638:alfuzosin; D000077213:Lamotrigine
keywords: Alfuzosin hydrochloride; Column selection system; Impurities; Lamotrigine; Partial Least Squares; RP-LC analysis