Index
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Enantiophore studies
Enantiophore frequency analysis
Visualization of the most recurrent enantiophore
Molecular modeling
Conformations of diastereomeric complexes
Prediction of chromatographic data
Grid calculations and PLS analysis
Illustration of GRID calculation
Plot of predicted versus experimental enantioselectivities (PLS model)
PLS factor contributions for acceptor-lipophile enantiophore pairs
ChirBase 3D Database
Building a query in ChirBase from a Three-Interaction Points model
Whelk-O 1 receptor-based queries
Examples of sample fitting 3D-queries in ChirBase
Similarity maps
Similarity maps of Crownpak CR, Whelk-O 1 and Chiralcel
Similarity maps comparing molecular diversity between two chiral columns
Cluster Analysis / Decision tree
Hierarchical clustering of chiral stationary phases
Cluster analysis (mobile phases)
Decision tree
A review of mobile phases used on Chiralcel OD
This assay was carried out on a CHIRBASE file of 124 molecular structures corresponding to a list of samples tested on Chiralcel OD-R. For each solute, we have picked in CHIRBASE all the mobile phases with their corresponding enantioselectivities. The transformation of the various mobile phases into classes leads to the three following categories:
- CH3CN/SALT (usually CH3CN / pH 6.0, NaClO4 aqueous)
- CH3CN/ACID (usually CH3CN / pH 2.0, NaClO4 aqueous)
- CH3CN/H2O
n this study, attributes are the molecular key features (1 = presence, 0 = absence).
