Using Excels Database Features

This chapter demonstrates how to create and use a database on an Excel worksheet. Although database software such as Filemaker or Access is superior to Excel, it is sometimes useful to be able to combine the features of a database with Excel s superior calculation and data analysis features. 

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SD structure file or a file containing a list of identification numbers [Excel or Comma Separated Value (CSV) format] can be uploaded. In the Excel or CSV cases the protocol will automatically look up the structure that corresponds to the identification number, as it does for the text box input. A useful feature (see Databases under Parameters in Fig. 7) is the ability to search multiple databases in a single search. This is made possible by the use of Perl in the Pipeline Pilot protocol. The Perl code is very general and easily allows for the addition of new databases as they become available, thereby further increasing the versatility of this protocol. 

The model is straightforward to use, providing point-estimates of exposure. Some databases, especially for mixing/loading of wettable powders and wet-table granules, are rather small and lead to surrogate values that are probably very conservative. An excellent feature of the EUROPOEM model is the fact that it has clearly defined the criteria for selection of studies and exposure data. Such studies have been described in a summary format, because some have a proprietary nature. All data are considered relevant for at least some European conditions and techniques. 

Developed at the University of Massachusetts, Amherst, and class-tested by thousands of students, OWL is a fully customizable and flexible web-based homework system and assessment tool with course management. With both numerical and chemical parameterization and useful, specific feedback built right in, OWL produces several thousand questions correlated to this text. The OWL system also features a database of simulations, guided tutorials, and problems correlated to the textbook content. Instructors are able to customize the OWL program, use the grade book feature, and generate multiple reports. OWL provides an excellent solution for those who wish to place more emphasis on the quantitative aspects of chemistry. 

Pivotal to the whole process of characterization is automated data processing. Using the Discovery corporate database, OpenLynx software features, and custom-developed Excel VBA macros, we are able to analyze and process in a fully automated procedure about 100 compounds per day. 

The situation is not nearly as favorable for exporting results. Accord by Synopsys, the new Beilstein CrossFire for Excel clients, and particularly ISIS, are much more flexible than others, enabling the user to extract almost any desired structure or data into a spreadsheet of her or his definition for postprocessing of results. One step further, condensing a number of similar structures into a common structure plus R groups, is already realized in ISIS structure-activity relationship (SAR) tables and Accord. Such a feature would be particularly useful for the large databases as they are the most in need of such tools, but they lack them at present. Apart from the standard display of reactions, the public database CASREACT (and STN Cheminform RX) permit only role-specific extraction with STN s powerful SmartSelect of compounds from reactions to collect, for example, reagents or solvents from a set of reactions. 

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