Online Databases in Chemistry

Schulz, Hedda, and Ursula Georgy. From Ca to Cas Online Databases in Chemistry. 2nd ed. New York Springer-Ver-lag, 1994. 

Chemical Safety Information Databases Environmental Information Databases Infrared Data Correlations with Chemical Structure NMR Data Correlation with Chemical Structure NMR Refinement Online Databases in Chemistry Reaction Databases. 

Chemical Abstracts Service Information System Chemical Engineering Databases Environmental Information Databases Factual Information Databases Online Databases in Chemistry. 

Chemical Abstracts Service Information System Electronic Laboratory Notebooks Internet Internet-based Computational Chemistry Tools Laboratory Information Management Systems (LIMS) Online Databases in Chemistry Spectroscopic Databases Standard Exchange Formats for Spectral Data Structure and Substructure Searching. 

Inorganic Chemistry Databases Internet Internet-based Computational Chemistry Tools Markush Structure Searching in Patents Online Databases in Chemistry Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Quantitative Structure Activity Relationships in Drug Design Reaction Databases Spectroscopic Databases Structure Databases Synthesis Design. 

Electronegativity and the Periodic Table Experimental Data Evaluation and Quality Control Factual Information Databases Inorganic Chemistry Databases Inorganic Compound Representation Internet-based Computationai Chemistry Tools Lanthanides and Actinides Materiais Properties Online Databases in Chemistry Structural Chemistry Application of Mathematics Symmetry in Chemistry X-Ray Crystallographic Analysis and Semiempirical Computations Zeolites Applications of Computational Methods. 

Web-accessible versions of traditional on-line databases like Beilstein," the IBM patent database," or interfaces to in-house databases such as the PDB files" are not discussed here. They provide a Web-centric interface but offer much the same functionality as the traditional versions and are discussed in Online Databases in Chemistry. 

Circular Dichroism Electronic Computer Graphics and Molecular Modeling Electronic Laboratory Notebooks Electronic Publishing of Scientific Manuscripts Factual Information Databases Internet Molecular Models Visualization Object-oriented Programming Online Databases in Chemistry Standard Exchange Formats for Spectral Data Structural Similarity Measures for Database Searching. 

Chemical Abstracts Service Information System Nomenclature Automatic Generation and Conversion Online Databases in Chemistry Polymers Structural Representation Stereochemistry Representation and Manipulation. 

Chemometrics Multivariate View on Chemical Problems Combinatorial Chemistry Factual Information Databases Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Inorganic Chemistry Databases Inorganic Compound Representation NMR Chemical Shift Computation Ab Initio NMR Chemical Shift Computation Structural Applications NMR Data Correlation with Chemical Structure Online Databases in Chemistry Spectroscopy Computational Methods Standard Exchange Formats for Spectral Data Structure and Substructure Searching Structure Determination by Computer-based Spectrum Interpretation Structure Generators Synthesis Design. 

Three initial proposals for a JCAMP-DX standard for NMR spectroscopy were made. The two European drafts were unified in a number of meetings sponsored by Chemical Concepts GmbH, and this draft was then unified with the American version before being accepted for publication at the meeting of the JCAMP executive in Chicago on March 5, 1991 (see Online Databases in Chemistry and Spectroscopic Databases). 

This section will describe examples of a variety of different types of 2D and 3D chemical structure databases and data collections. These range from comprehensive collections of small organic molecules (CAS registry file and Beilstein), to specialized collections of analytically derived 3D structures (CSD and PDB), to commercial reagent catalogs (ACD), to prospective and actual pharmaceutical entities (MDDR, NCI, and the typical corporate pharmaceutical database). Access to all but proprietary collections is available for a fee. For additional information, see also Online Databases in Chemistry. 

Internet-based Computational Chemistry Tools Laboratory Information Management Systems (LIMS) Online Databases in Chemistry... 

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