Databases information systems

Specinfo, from Chemical Concepts, is a factual database information system for spectroscopic data with more than 660000 digital spectra of 150000 associated structures [24], The database covers nuclear magnetic resonance spectra ( H-, C-, N-, O-, F-, P-NMR), infrared spectra (IR), and mass spectra (MS). In addition, experimental conditions (instrument, solvent, temperature), coupling constants, relaxation time, and bibliographic data are included. The data is cross-linked to CAS Registry, Beilstein, and NUMERIGUIDE. 

Key Words Chemoinformatics databases information systems web-based tools computational tools combinatorial chemistry. 

SPC) systems are being installed. These provide instant analyses of the information obtained in graph, tabular, or report form and identify subtle changes in cooling system performance that may require operator attention. In addition, many service companies now have database information systems, which can be accessed by both the field representative and the customer. Chemical treatments are increasingly incorporating some form... 

Three-dimensional database searching is a powerful new tool for developing novel synthetic targets. This technique can be used in cases where an enzyme/receptor 3-D structure is known, or alternatively in the case where the enzyme/receptor structure is unknown. In the latter case an active compound or series of compounds can be used to develop a pharmacophore model. Because 3-D database searching requires biological data stored in 2-D databases and molecular modelling techniques, we expect to see increased integration of 2-D and 3-D database/ information systems. 

Sf The Chemlnjbrm RX reaction database is produced by FIZ Chemie, Berlin, Germany, and marketed by MDL Information Systems, Inc., San Leandro, CA, USA. 

There are basieally two different approaches in an information system for providing information with a database (sec Figures 5-1 and 5 2),... 

More than 10 000 databases exist that provide a small or large amount of data on various topics (including chemistry). The contents in databases are supplied by approximately 3500 database developers (e.g., the Chemical Abstracts Service, MDL Information Systems, etc.). Since there is a variety of topics from economics to science, as well as a variety of structures of the database, only some of the vendors (-2000) offer one or more databases as either local or as online databases (Figure 5-4) [4]. Usually, databases are provided by hosts that permit direct access to more than one database. The search occurs primarily through different individual soft-... 

The database is produced by the German Chemical Society (GDCh) and provided by MDL Information Systems Inc. [22]. 

DayCart is a software cartridge which offers a range of operation on an Oracle database, such as complete structure, similarity, and substructure search. The software can be obtained from Daylight Chemical Information Systems, Inc. (Mission Viejo CA) URL www.daylight.com... 

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. 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

Comprehensive reviews of medical databases (105) and health and toxicological information systems (106), including search aids in each field, appeared in ARIST pubHcations in 1983 and 1990. Toxicology information was reviewed in 1983 (103) and medical and health information in 1990 (100). Reviews of electronic government information (107) and engineering information systems (108) have also been pubHshed and provide an expansion of database knowledge for readers who require crossover information in these fields. 

Private (EPA) Databases. The U.S. EPA maintains a Hst of approximately 600 current information systems, as weU as some of the models and databases used within the organi2ation. The Hst is pubHshed in Information Systems Inventoy (ISI) which is updated yearly and maintained by the Information Management and Services Division of the Office of Information Resources Management (109). ISI Hsts the system name and acronym, system level, responsible organi2ation, contact person, legislative authorities, database descriptors, access information, hardware and software, system abstract, and keywords. 

The hardware and software used to implement LIMS systems must be vahdated. Computers and networks need to be examined for potential impact of component failure on LIMS data. Security concerns regarding control of access to LIMS information must be addressed. Software, operating systems, and database management systems used in the implementation of LIMS systems must be vahdated to protect against data cormption and loss. Mechanisms for fault-tolerant operation and LIMS data backup and restoration should be documented and tested. One approach to vahdation of LIMS hardware and software is to choose vendors whose products are precertified however, the ultimate responsibihty for vahdation remains with the user. Vahdating the LIMS system s operation involves a substantial amount of work, and an adequate vahdation infrastmcture is a prerequisite for the constmction of a dependable and flexible LIMS system. 

A database management system (DBMS) is used by most LIMS systems for storing data. Examples of commercially available DBMS are DB2, DBASE, Informix, INGRES, ORACLE, and RDB. AH of these DBMS conform to the "relational" model developed by Codd (19). Eigure 3 demonstrates the use of a relational DBMS for storing LIMS data. Here data is grouped by type so customer and analysis requests are stored separately from sets of sample information which are, in turn, stored separately from sets of analysis results. Individual records are linked or related by unique identification data. 

Integrated Risk Information System (IRIS) Database, U.S. Environmental Protection Agency, Washington, D.C., 1992. 

ITPAIS, the Image Technology Patent Information System was developed between 1975—1985 by Eastman Kodak Co., Agfa-Gevaert (Antwerp/Leverkusen), and Fuji Photo Film Co., Ltd., and encompasses selected patents and Hterature references related principally to the chemical aspects of image technology. Search terms used for this table were the same as in the previous edition, and the Derwent patent database was used for the search data presented here. 

EE Abola, EC Bernstein, SH Bryant, TF Koetzle, J Weng. Protein data bank. In EH Allen, G Bergerhoff, R Sievers, eds. Crystallographic Databases Information, Content, Software Systems, Scientific Applications, Bonn Data Commission of the International Union of Crystallography, 1987, pp 107-132. 

There is a good chance that you have had some contact with geographic information systems (GIS). A GIS is a computer representation of a system that uses all pertinent survey and database information to generate intelligent maps and queries. Much has been published on the subject. In addition there are many vendors of the technology and many seminars. GIS is a complicated subject. Several early GIS projects were not successful. Often GIS projects are very expensive. 

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