Database information

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. 

Health Periodicals Database Information Access Company BRS, Data-Star, Dialog, CompuServe health, nutrition, and fitness... 

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. 

Software manages and tracks MSDS database information by chemical ID, supplier, synonyms, components, registry numbers, completion status, uses, and hazard classes. Subscription updating. Requires 640K memory and hard disk. 

Abola EE, Bernstein FC, Bryant SH, Koetzle TF,Weng J (1987) In Allen FH, Bergerhoff G, Sievers R (eds) Protein data bank in crystaUographic databases-information content, software systems, scientific applications. Data Commission of the International Union of Crystallography, Bonn Cambridge Chester, pp 107-132... 

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

Many companies have developed their own factored estimates using computer spreadsheets based upon their in-house experience and cost database information that they have built from company project history. For detailed estimates, the job is outsourced to design-construction companies that have the staff to perform those estimates. 

The part listed in the database is part number pl.5ketr-nd, which is a 1.5k resistor. In the schematic, the value is 1.8k, so the schematic information is inconsistent with the database information. If we create a BOM with this schematic, it will be incorrect. Capture CIS provides a facility for detecting these inconsistencies. 

Based on this database, information on processes, environmental and economic impacts and potential clients can be combined to identify processes and companies where ChL could be applied. 

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... 

Uhe Protein Data Bank is described fully in F. C. Bernstein, T. F. Koetzle, G. J. B. Williams, E. F. Meyer, Jr., M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, and M. Tasume, The Protein Data Bank A computer-based archival file for macromolecular structures, J. Mol. Biol. 112, 535-542, 1977, and E. E. Abola, F. C. Bernstein, S. H. Bryant, T. F. Koetzle, and J. Weng, "Protein Data Bank," in F. H. Allen, F. Bergerhoff, and R. Sievers, eds., Crystallographic Database—Information Content, Software Systems, Scientific Applications, Data Commission of the International Union of Crystallography, Bonn-Cambridge-Chester, 1987, pp. 107-132. 

The appropriateness of extrapolating health effects of aluminum in animals to humans cannot be conclusively determined due to limitations of the human database. Information on toxicity of aluminum in humans is not extensive because the preponderance of studies are in patients with reduced renal... 

The main idea is that we do not want to compute this meta-data information whenever we need it. It is considered to be useful enough to be part of the database information. The attentive reader will notice that, actually, the core notions of Source, Tiny Session and Large Session are already meta-data. They are attack representations we observe from our platforms based on the raw packets initially stored. 

Table 6.11 illustrates a representative buspirone metabolite structure database. Information on the structure, molecular weight, UV characteristics, RRT, and product ions of metabolites obtained from rat bile, urine, and liver S9 samples are compiled. Using this format, the predominant buspirone metabolite profile groups, As-B-P, A-B-Ps, and As-B-Ps are easily recognized. These profile groups indicate azaspirone decane dione and pyrimidine as metabolically active sites of attack and the presence of multiple substitution sites on each of these substructures. In many cases, the profile groups indicate the occurrence of metabolic reactions on more than one substructure. 

Quantum mechanics calculations are more expensive to carry out because they require considerable more computing power and time than molecular mechanics calculations. Consequently, molecular mechanics is the more useful source of the large structures of interest to the medicinal chemist and so this chapter will concentrate on this method. To save time and expense, structures are often built up using information obtained from databases, such as the Cambridge and Brookhaven databases. Information from databases may also be used to check the accuracy of the modelling technique. However, in all cases, the accuracy of the structures obtained will depend on the accuracy of the data used in their determination. Furthermore, it must be appreciated that the molecular models produced by computers are a caricature of reality that simply provide us with a useful picture for design and communication purposes. It is important to realize that we still do not know what molecules actually look like ... 

CAS Registry Numbers are included in the printed Chemical Abstracts chemical substance and formula indexes and in the CAS databases. The full set of CAS Chemical Registry System database information—structures, names, formulas, and ring data—is available for search and display through STN International, SciFinder, and other CAS search services. CAS Registry information is also available in CAS databases offered by other online system vendors. 

A homogenous document type, stored in a standard graphical file format. Includes scanned paper documents. Many file formats exist, from raw bit-mapped pictures to highly complex vectored drawings in a CAD environment. Simplest file formats are bit-mapped formats (e.g., TIFF, PCX, GIF, JPEG) or generic vectored formats (e.g., WMF, CGM, DXF). Many proprietary formats exist. Some CAD formats include product database information. 

Abola, E., Bernstein, F.C., Bryant, S.R, Koetzle, T.F., and Weng, J. (1987). In Crystallographic databases - information content, software sterns, scientific q>pUcati(His (Allen, F.H., Bergerfaoff, G. and Sievers, R., eds.). p. 107-132. Data Comissitm of the International Union of Crystallogrq>hy. Bonn. Cambridge. Chester. 

Bergerhoff, G., and Brown, I. D. Inorganic crystal structure database. In Crys-tallographic Databases. Information Content, Software Applications, Scientific Applications. Section 2.2. pp. 77-95. International Union of Crystallography Bonn, Cambridge, Chester (1987). 

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