Chemical database

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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.

Types of chemical databases[change | change source]

Chemical structures[change | change source]

Chemical structures are usually shown using lines (that indicate chemical bonds between atoms) and drawn on paper.[1] 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 database[change | change source]

Chemical literature connect structures or properties of chemicals to academic papers or patents related to them. Examples of this type are STN, Scifinder, and Reaxys.[2]

Crystallographic database[change | change source]

Crystallography databases store x-ray crystal structure data. Common examples include Protein Data Bank, Cambridge Structural Database, and Crystallography Online (COD) Database .

NMR spectra database[change | change source]

NMR spectroscopy databases provide information to relate structure and NMR data. They have information on FTIR and mass spectrometry which help in characterization.

Reactions database[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.[3]

Thermophysical database[change | change source]

Thermophysical data are information about

References[change | change source]

  1. Arthur Winter, Organic Chemistry I For Dummies (Hoboken, NJ: Wiley, 2005), p. 49
  2. 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: |date= (help)
  3. Chemoinformatics: A Textbook, eds. Johann Gasteiger; Thomas Engel (Weinheim: Wiley-VCH; Chichester: John Wiley, 2003), p. 263