Chemical Abstracts Service data base

D. Rehm, F. P. Monforts, and M. Ockenfeld, Online Search in the Chemical Abstracts Service Data Base. An Introduction to the SDC/Orbit System, Verlag Chemie, Weinheim, 1982. 

The 8(b) inventory accumulation was the next major activity. For a decentralized company like Monsanto or, for that matter, most major chemical companies, the experience of centralized information gathering was a new experience. However, we believe that the experience not only was novel, but proved to be beneficial from several points of view. First of all, it enabled us to evolve a network of expertise. Second it gave us a central data-base on which to build other information important from a corporate point of view, and permit a one-time expense for developing a system. Third, it revealed that we needed to improve our data files in some areas. And, fourth, it gave our central staff departments some surprises as to substance locations. We used the Chemical Abstract Service Registry Profile capabilities to gather all the known synonyms and added our internal numeric and common identifiers to access the file via dozens of possible names or numbers. 

Algorithm development in the areas of computer editing, data base management, sorting, computer-based composition, and text searching have been critical to the overall development of computer-based primary and secondary publications systems and text search services. Results of these developments are illustrated in the computer-based information system used at Chemical Abstracts Service (CAS) [ 1]. Lynch [2J describes principles and techniques for the computer-based information services and... 

CHEMICAL ABSTRACT SERVICE REGISTRY NUMBER (CAS). This universally used number permits use and comparison of data on a given material no matter the synonym with which it might be published. It will, in fact, permit absolute identification of a compound with all of its synonyms. CAS numbers also facilitate extraction of information from computerized data bases. See also Chemicals (Number of). 

Full details of the QSAR training set should be provided, including details of chemical structure (names and structural formulae, and chemical abstract service [CAS] numbers if available) and, in the case of a QSAR, data for all descriptor and response variables. If the data used to develop the model were based upon the processing of raw data (e.g., the averaging of replicate values), it is preferable if all of the raw data are supplied. 

The PMN must be presented at least 90 days before the production of the new substance. New substances presented with a PNM are added to the list only after a 90-day review period and after the producer has submitted the so-called Notice of Commencement (NOC) within 30 days of the start of production. The notifier is asked for the following information Chemical Abstracts Service (CAS) number, chemical name, structural and molecular formulas, trade name, spectral analysis, type and percentage of impurities, and use. Initially, no experimental data are requested but if valid data are available, they must be included. Existing chemicals (those already listed) can be classified and consequently handled based on criteria given by the Occupational Safety and Health Agency (OSHA) and the National Institute for Occupational Safety and Health (NIOSH). 

Physical - chemical QSAR models are available to predict a range of chemical properties including melting point, boiling point, water solubility, biodegradability, vapor pressure, Henry s law constant, sediment adsorptivity, octanol-water partition coefficient, and half-life in the environment. These and other parameters can be readily predicted by EPISUITE (see Relevant Websites section), and enables batch data entry based on Chemical Abstract Service (CAS) numbers or SMILES notations. 

Shortly after this activity was initiated, the National Library of Medicine (NLM) and the Food and Drug Administration (FDA) were given responsibility for providing more specific access to health-related information about drugs and chemicals. It was decided at that time to build a data base from the chemical registry system which would fit the specific requirements of NLM and FDA. A subsidiary project was established with Chemical Abstracts Service as part of the chemical registry contract, which is administered by the National Science Foundation. The data base was built from information available in the files of NLM and FDA and from approximately 40 standard reference sources on drugs and chemicals. 

These sources included, among others, the U. S. Pharmacopoeia and the Merck Index. Thus, the common data base would contain compounds known to be of interest to people in the health field, including drugs, antibiotics, hazardous materials, pesticides, nutrients, and food additives as well as inert compounds in such substances. Chemical Abstracts Service processed these sources against its registry system and added registrations as well as synonyms as they were found in these standard references. The data were delivered to FDA and NLM in a form suitable for processing in their machine systems. 

This section lists the Chemical Abstracts Service (CAS) registry number. The CAS number, in the format xxx-xx-x, is unique for each chemical and allows efficient searching on computerized data bases. A page index for aU CAS registry numbers listed is included at the back of the Pocket Guide (page 374) to help the user locate a specific substance. 

Much of the work in this area has arisen from the conversion to machine processing of formerly manual operations by the publishers of secondary literature. Taking Chemical Abstracts Service as a prime example, they began to computerise their operations in the early 1950 s, primarily to increase their efficiency in coping with the ever-increasing flood of primary literature. As a result, their secondary data bases have b un to appear in computer-readable form, in essentially natural language, beginning with Chemical Titles in 1962. These data bases can then form the basis of computerised retrieval services such as those offered by UKCIS 42). 

The American Chemical Society (ACS) publishes 19 primary journals. Chemical Abstracts (CA), computer-readable and on-line data bases, and many other publications in chemistry. Chemical Abstracts Service (CAS), a division of the ACS located in Columbus, Ohio, does most of the computer processing and software development for these publications and data bases. ACS publications and data bases contain chemical structures, tables, equations, line drawings, and other images. CAS continues to automate the processing of graphics for both printed publication and on-line data base publication. 

An exhaustive analysis of 2995 molecule pairs extracted from the 98.1 version of Bioster database indicated that similarity measures based on 2D molecular fingerprints or electrostatic field descriptors were complementary although 2D methods could be adequate for similarity analyses [55]. To evaluate a range of similarity measures among synthetic substances and natural products, the Willett group also used 5024 compounds from Bioster database as well as sets of selected bioactive compounds from the more populous Chemical Abstract Service, ID-Alert, MACCS Drug Data Report, and NCI AIDS databases [56]. 

Information derived from the database of the Chemical Abstracts Service, Columbus, Ohio, and the Quantum Chemistry Literature Data Base, Okazaki, Japan. See, e.g., Y. Osamura, S. Yamabe, F. Hirota, H. Hosoya, S. Iwata, H. Kashiwagi, K. Morokuma, M. Togasi, S. Obara, K. TanaLca, and K. Ohno, Int.J. Quantum. Chem., 18,393 (1980). QCLDB—Quantum Chemistry Literature Data Base—A Trial. 

Each compound is characterized by its chemical name, net formula and Chemical Abstracts Service Registry Number (in square brackets). The data are ordered by the compound net formula in accordance to the Hill Indexing System [00-hil] (in each formula, carbon atoms are placed first, hydrogen atoms second, and further elements based on an alphabetical sequence). 

Sadtler offer nearly 200 000 digital infrared reference spectra in over fifty different collections and also publish handbooks and guides which cover the areas mentioned above. The Sadtler computer-based search system" and the other systems available from manufacturers such as Nicolet, Perkin Elmer, Bio Rad, etc., are all relatively easy to use. Sadtler also offer a computer-based system which contains both IR and NMR data, etc. Library search software packages, such as the Sadtler IR SearchMaster Software, the Spectrafile IR Search Software or the Spectra Calc Search Software, are frequently offered by FT-IR manufacturers in addition to specific search software formatted to operate with their particular data-stations/instruments/computer systems. Some of these search facilities may also cover a number of libraries not only of different suppliers but also of other techniques such as UV, NMR, MS etc. Obviously, such search software packages are dependent not only on the instrument but also on the user s interests. It should be home in mind that the information retrieved from some search software may not cover certain aspects which may normally be available from the particular Sadtler library being searched, such as physical properties, molecular structure. Chemical Abstracts Service (CAS) Registry Number, common impurities, etc. 

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. 

Chemical Abstracts Service Information System Computer Graphics and Molecular Modeling Electronic Publishing of Scientific Manuscripts Factual Information Databases Internet-based Computational Chemistry Tools Molecular Models Visualization Nucleic Acids Qualitative Modeling Online Databases in Chemistry Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Reaction Databases Spectroscopic Databases Structure Databases. 

Along with the Chemical Industry Notes file, CIN, produced by Chemical Abstracts Service, there is the Chemical Business News Base, CBNB, produced by the Royal Society of Chemistry as well as Predicasts Promt, PROMT, by the International Access Company (lAC) providing comprehensive access to chemical business data. Searches in Chemical Industry Notes and Chemical Business News Base may be processed together, provided they are restricted to Basic Index searching, in order to check and eliminate duplicates. 

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