title: A chemometric approach to characterization of ionic liquids for gas chromatography.
abstract: A chemometric study was carried out to characterize three ionic liquid types (ILs) with hexacationic imidazolium, polymeric imidazolium, and phosphonium cationic cores, using a range of contra-anions such as halogens, thiocyanate, boron anions, triflate, and bistriflimide. The solvation parameter model developed by Abraham et al., unsupervised techniques as cluster analysis (CA), and supervised techniques as linear discriminant analysis (LDA), step-LDA, quadratic discriminant analysis (QDA), and multivariate regression techniques as discriminant partial least squares (D-PLS), or multiple linear regression (MLR) were used to characterize the functionalized ILs above. CA established two main groups of phases, those with an acidic H-bond and those with basic ones. Once detected, the two natural groups, a linear and quadratic delimiters with good classification (>96 %) and prediction (>92 %) capacities were computed. The use of step-LDA technique allowed us to establish that a, b, and s solvation parameters were the most discriminant variables. These variables were used for modeling purposes, and a D-PLS and MLR models were constructed using a binary response. The explained variance of categorical variable by the model validated by cross-validation was 65 %, and 94.5 % of ILs were correctly predicted. IL characterization carried out would allow the appropriate selection of phases for gas chromatography (GC).
authors.affiliation: Department of Physical and Analytical Chemistry, University of Oviedo, Julián Clavería 8, 33006, Oviedo, Spain, gonzalezalvarezjaime@gmail.com.
authors.forename: Jaime
authors.initials: J
authors.lastname: González-Álvarez
authors.forename: Juan José
authors.initials: JJ
authors.lastname: Mangas-Alonso
authors.forename: Pilar
authors.initials: P
authors.lastname: Arias-Abrodo
authors.forename: María Dolores
authors.initials: MD
authors.lastname: Gutiérrez-Álvarez