Information retrieval chemical structure strategies

Efficient retrieval of the analytical information depends on appropriate search strategies. To confirm a chemical structure on the basis of its spectrum, the database must contain the sought-for spectrum. Very often, however, no spectrum related to the assumed chemical structure is available, so then methods for simulation of spectra from a chemical structure are needed. 

To understand the nature of ligand-selector interaction mechanism and build models, strategies based on systematic variation of the chemical structure of the ligand-selector complexes are very popular. Spectroscopic techniques are often necessary to confirm the models and discard the speculative features. However, information retrieved from the spectroscopic data on chiral selector-enantiomer complexes may be sometimes useless since the solvation of the solute and the selector by the mobile phase may hamper the prediction. 

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