Chemdata

S.E. Stein, An Integrated Method for Spectrum Extraction and Compound Identification from GC/ MS Data, National Institute of Standards and Technology, Gaithersburg, MD 20899-8380. Available under Internet address http //chemdata. nist.gov/mass-spc/amdis, 2004. 

National Institute of Standards and Technology (NIST), Gaithersburg, MD, 2004, http //chemdata. nist.gov/. 

The earliest chemical databases which became available on PC s were not structure-based. In the UK one of the first chemical databases distributed on personal computers was the hazards database CHEMDATA which was developed at the Chemical Emergency Centre at Harwell. This was a database created primarily for the emergency services to help deal with chemical emergencies. Initially, the database was offered as an online service, but obviously the need to keep this service operational 24 hours a day, 7 days a week, put tremendous strains on the operators of the service and as soon as the first microcomputers were introduced, the Chemical Emergency Centre recognised their potential for distributing the data in another form. 

Cumberland, R.F. CHEMDATA - a Microcomputerised Databank for the Rapid Identification of Chemicals and their Hazards in an Emergency , paper presented at Emergency Response 86, Vancouver, Canada, September 1986. 

NIST Mass Spectrometry Tools, http //chemdata.nist.gov/. Accessed August 2013... 

Mallard, WG. and Reed, J. (1997) AMDIS, Users Guide U.S. Department of Commerce, Technology Administration, National Institute of Standards and Technology (NIST), Standard Reference Data Program, Gaithersburg, MD, www.chemdata.nistgov/mass-spc/amdis/ AMDlS.pdf (accessed 13 May 2014). 

Founded by China National Chemical Information Center (CNCIC), CNCIC Chemdata Co Ltd is mainly engaged in chemical industry information research and consultation. The company offers an on-line database of chemical products and producers in China, import and export data, and other information. It also publishes a directory of chemical products and producers in China and a collection of market reports available by plastic (e.g. nylon, vulcanized rubber, polypropylene). 

China National Chemical Information Center/CNCIC Chemdata Co Ltd is mainly engaged in chemical industry information research and consultation, data collection, publication circulation, periodicals publishing, network building and application software development. 

What was being tested The 11-dlglt L-number Is the link to the Chemdata files which will supply the chemical name and. 

Chemical Structure Information Systems (CSIS) Chemical Names Compound Repository Transaction File Chemdata Enhancements Transaction Flle/Inventory Interaction... 

The queries directed to Biodata fall fairly neatly Into eight categories (see Figure 6). Usually some Interface with one or more of the Chemdata files is necessary. The connecting link is the Identification number of the material, the L-number. 

Search type 4 in Figure 6 is ordinarily requested in order to review the performance of a particular set of compounds in certain test systems. It also provides a list of those compounds which were not tested in the defined set. This list can then be sent to Chemdata with a request for samples to be submitted for the test(s) in question, if the asking scientist desires. 

Additional complications" (Type 8 in Figure 6) covers a multitude of sins. The program may be so horrendous that the computer run must be split up into sections. Many subfiles may need to be built. Interface may be necessary with the output of a structure search from Chemdata. 

The Chemdata Systems at Merck Sharp Dohme Research Laboratories have grown over the past dozen years from a few manual files to a complete network of Interfaceable, searchable data bases For the purpose of comparison, the original systems consisted of (1) a chemical structure file which utilized Che classification system which was developed by Dr. F. Wlselogle ( 1) In 19A6 (2) a manual Index card file of the sample repository (3) transaction summary sheets containing manually posted transmittals and (4) a chemical name file which was a portion of the record of the transaction summary sheets. 

Chemdata Enhancements. In most Instances when a substructure search Is requested, ancillary data Is also required, most notably biological. The original CSIS design required the printing of every structure retrieved from a search regardless of other search criteria. In order to accommodate all search criteria and yet optimize the utility of search reports, several programs were developed which basically provide a print option. This option Is Invoked at the completion of CSIS searches. In effect, the option Is used to restrict the chemical answers printed from a CSIS search to those with or without biological data and/or with or without sample repository data. 

In reviewing the Chemdata Searches completed during 1977 statistics were compiled as shown In Figure 23. 

Searches performed during a recent calendar year on Biodata and Chemdata Systems have been analyzed, and the results are discussed with emphasis on the Interplay between the chemical structure, substructure and biological data segments of the overall system. 

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