Chemical structure retrieval 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. 

Lynch, M.F. Barnard, J.M. Welford, S.M. Computer Storage and Retrieval of Generic Chemical Structures in Patents, Part 1, Introduction and General Strategy. J. Chem, Inf. Comput. Sci. 1981, 21, 148-150. 

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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