Trilinear analysis of thin-layer chromatography retention of 35 model compounds chromatographed on nine adsorbents with 20 pure solvents.
The RFvalue dataset of 35 model compounds, chromatographed with 20 pure solvents as the mobile phase each on nine adsorbents: RP2, RP8, RP18, alumina, cellulose, CN, DIOL, NH2, and silica, was subjected to trilinear analysis with parallel factor analysis. The two-factor optimal model explained 87% of total information in this complex dataset. The first obtained score (trend) represents two features: the presence of hydrogen bonding and heteroatoms of solute and the mean elution force of the solvent. The second trend represents molecule size, aromaticity, and number of carbons, interconnected with presence of chlorine in mobile phase. The correlation between the scores and molecular descriptors were checked to interpret these trends quantitatively. The scores of adsorbents were slightly intercorrelated, showing NH2, alumina, and cellulose as outliers from main adsorbents cloud. The obtained results suggest that molecular size and aromaticity, connected with chlorine atoms in mobile phase, is the second source of retention variability.
Department of Medicinal Chemistry, Medical University of Lublin, Lublin, Poland.
Łukasz
Ł
Komsta
Department of Medicinal Chemistry, Medical University of Lublin, Lublin, Poland.
Robert
R
Skibiński
Department of Medicinal Chemistry, Medical University of Lublin, Lublin, Poland.
Natalia
N
Bezpalko
Department of Medicinal Chemistry, Medical University of Lublin, Lublin, Poland.
Aleksandra
A
Mielniczek
Department of Medicinal Chemistry, Medical University of Lublin, Lublin, Poland.
Barbara
B
Stępkowska
Chemometrics; Model compounds; Parallel factor analysis