Databases chemical information management

Accord Enterprise Informatics (AEI) products integrate to offer an Oracle-based enterprise-wide solution for chemical information management. These products draw on the power of the Accord Chemistry Engine and Oracle databases to store, search, and analyze chemical structures, related biological and chemical data, experimental results, and registration information. 

In-house chemical information management systems began to emerge at some of the larger chemical and pharmaceutical firms. These included CONTRAST and SOCRATES at Pfizer, SYNLIB at SmithKline, COUSIN at Upjohn, MSDRL/CSIS at Merck, and CROSSBOW at ICI (27). The Chemical Abstracts database was made available online in 1967 (28). In 1980 this became CAS ONLINE. A compre-... 

It would be pure speculation to estimate the impact of changes in hardware and operating systems on chemical information management. Presently, Sun Microsystems is probably the dominant Unix system in chemical database management, largely because of their network presence and their support of Java. Microsoft has released their Windows XP operating system, which merges the Win-... 

MDL Information Systems, Inc. MDL provides modular software systems for managing chemical information, as weU as related molecular and reaction databases for use with the software. MDL s database management programs, MACCS-II and REACCS, provide access to compound and reaction databases and also have the capabiHty to manage user-created databases (37). Although MDL is not considered to be an on-line database vendor, it is mentioned here because of the value of its information products and services to the chemical industry. 

Finally, for routine applications, our software provides a database management system called BASIS for storage and manipulation of chemical information. BASIS can access generally available spectral libraries from three different spectroscopic techniques (MS, H-NMR and F13C-NMR, IR), and permits the creation of new libraries. For structure elucidation and substructure search of unknown compounds, library search algorithms allow the retrieval of identical and structurally similar spectra. 

Standard and chemical Office software. Databases for the storage and retrieval of information generated in the laboratory, with search software. Document management LIMS. Online searching of external databases, catalogues and other information. Electronic Notebooks. Knowledge Management. 

For the analytical chemist, databases are an essential resource when carrying out their day-to-day activities in product identification. All the major spectroscopic techniques have large databases associated with them, these are used to compare spectra derived from unknown chemicals etc. and so the whole process of product identification is made faster. These are dealt with using a laboratory information management system (LIMS) (see Section B, 2.9.1). 

Databases are used widely in commercial applications and have become the foundation of modern data processing. Various bibliographic, financial and chemical reference databases are perhaps the most familiar to scientists at this time. However, the proliferation of Laboratory Information Management Systems (LIMS) makes analytical laboratory databases accessible to most laboratory personnel. Such databases store analytical data and scientific information from which a variety of documents and reports are generated. 

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