A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data.
Chemical structures[change | change source]
Chemical structures are usually shown using lines (that indicate chemical bonds between atoms) and drawn on paper. Computer search algorithm and storage cannot use this method. Small molecules or ligands, are usually represented using lists of atoms and their connections. Large molecules like protein are shown using their building blocks, amino acids and the order of these.
Large chemical databases for structures allow users to store and search for millions of molecules. Therefore, they take up terabytes of memory.
Literature[change | change source]
Crystallography[change | change source]
NMR spectra[change | change source]
Reactions[change | change source]
Most chemical databases store information on stable molecules. In some databases, information about reaction intermediates and temporarily created products are also stored. Reaction databases contain information about products, educts, and reaction mechanisms.
Thermophysical[change | change source]
Thermophysical data are information about
- phase equilibria such as vapor–liquid equilibrium, solubility of gases in liquids, liquids in solids (SLE), heats of mixing, vaporization, and fusion.
- caloric data like heat capacity, heat of formation and combustion,
- transport properties like viscosity and thermal conductivity
References[change | change source]
- Arthur Winter, Organic Chemistry I For Dummies (Hoboken, NJ: Wiley, 2005), p. 49
- Robert E. Buntrock (September/October 2013). "Apples and Oranges: A Chemistry Search Compares CAS' SciFinder and Elsevier's Reaxys". Information Today, Inc. Retrieved 22 June 2014. Check date values in:
- Chemoinformatics: A Textbook, eds. Johann Gasteiger; Thomas Engel (Weinheim: Wiley-VCH; Chichester: John Wiley, 2003), p. 263