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Grid calculations and PLS analysis
ChirBase 3D Database
Cluster Analysis / 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:
n this study, attributes are the molecular key features (1 = presence, 0 = absence).
CH3CN/SALT is indicative for all samples bearing a tertiary amine; when the sample does not contain a tertiary amine then in presence of a carboxylic acid, CH3CN/ACID should be chosen. If a solute contains an amide, urea or carbamate functional group, then CH3CN/ACID should be preferred to CH3CN/SALT. CH3CN/H2O is proposed when none of these structural features is found on solute.