Computer software data bases Database

References to data retrieved from a stand-alone database should cite the source as a computer program (for example, MDL CrossFire Commander, see p 323 f) or as an online reference book (for example, the Kirk-Othmer Encyclopedia of Chemical Technology, see p 305 f), with the data entry number or other identifying information included at the end of the citation. Data retrieved from an Internet-based database should cite the source as a Web site (see pp 316 ff). If the data retrieved are calculated data, also cite the software used for calculation (for example, ACD/Labs). 

The integration of federated databases with predictive modeling and simulation tools represents an important opportunity for major advances in the effective use of massive amounts of data. The framework will need to include computational tools, evaluated experimental data, active databases, and knowledge-based software guides for generating chemical and physical property data on demand with quantitative measures of uncertainty. The approach has to provide vahdated, predictive simulation methods for complicated systems with seamless multiscale and multidisciplinary integration to predict properties and to model physical phenomena and processes. The results must be in a form that can be visualized and used by even a nonexpert. 

Two examples will serve to illustrate the value of the SMD IMPORT utility. The Hampden Data Services PsiORAC software permits a complete reaction data card to be treated on a PC in SMD format. We have now used SMD IMPORT to load some 10,000 such cards into an OR AC data base (held on a DEC VAX computer). The second example involves the automatic generation of an ORAC database of 40,000 reactions from raw data contained in (1) a file of starting material and product structures held in a DARC-SMS data base, and (2) an ASCII file containing pointers to these structures plus additional data. With a modest amount of effort, a conversion program was written which, as shown in Figure 2, made use of an existing DARC to SMD utility and also merged the structures with the other data to create a reaction data base in SMD format. This was then loaded into an ORAC data base in the usual way. 

The input-data requirements and steps needed to set up the database for a computer-based vibration-monitoring program vary depending on the analyzer/software vendor and the system s capabilities. This section discusses the input required for such a database. However, this information should be used in conjunction with the vendor s user manual to ensure proper implementation. 

Pure paper-based data collection systems are most suitable for small and short-term studies. Their advantages are that no computer hardware or software is needed at the participating sites because data are recorded manually on paper forms that are transferred to the centralized location in batches. A major drawback is that participating sites do not have real-time access to their data because no database is created locally. However, both hardware and software are needed at the centralized location for the data management system. The type of hardware and software used is determined by the configuration of the centralized computer. The most commonly used platforms include Open VMS, Unix, or PC, and one of the most widely used software packages is SAS [16]. 

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. 

Linear and nonlinear programming solvers have been interfaced to spreadsheet software for desktop computers. The spreadsheet has become a popular user interface for entering and manipulating numeric data. Spreadsheet software increasingly incorporates analytic tools that are accessible from the spreadsheet interface and permit access to external databases. For example, Microsoft Excel incorporates an optimization-based routine called Solver that operates on the values and formulas of a spreadsheet model. Current versions (4.0 and later) include LP and NLP solvers and mixed integer programming (MIP) capability for both linear and nonlinear problems. The user specifies a set of cell addresses to be independently adjusted (the decision variables), a set of formula cells whose values are to be constrained (the constraints), and a formula cell designated as the optimization objective. 

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