ACD

ACD facilitates selection of chromatographic columns by compiling a database of experimentally characterized columns and applying statistical analysis to guide separation choices.

Key Features:

• Database size: Contains characterizations of 254 commercially available chromatographic columns derived from over 4,800 experiments.
• Column types: Includes alkyl, cyano, phenyl, perfluorinated, polar embedded, enhanced polar selectivity (polar/hydrophilic endcapped), "Aqua type", and several novel phases including non-silica based phases.
• Measured descriptors: Reports surface coverage, hydrophobic selectivity, shape selectivity, hydrogen bonding capacity, and ion-exchange capacity at pH 2.7 and 7.6 for each column.
• Dimensionality reduction: Applies principal component analysis (PCA) to simplify descriptor space into graphical representations for comparison.
• Correlation with analyte class: Correlates PCA results with each phase's ability to analyze hydrophilic bases.

Scientific Applications:

• Column selection for chromatographic separations: Identifies columns with properties optimal for specific separations based on measured descriptors and PCA comparisons.
• Analytical chemistry: Guides choice of stationary phases for analytical workflows that require precise compound separation.
• Biochemistry: Supports separation strategies for complex biochemical mixtures and analytes including hydrophilic bases.
• Comparative phase evaluation: Enables comparison of novel and non-silica phases against commercial columns using standardized descriptors and PCA.

Methodology:

Principal component analysis (PCA) is applied to the measured column descriptors to produce graphical comparisons, and PCA results are correlated with each phase's ability to analyze hydrophilic bases.