Updating database using Data Form

This work is available on-line as eEROS. The Encyclopedia of Reagents for Organic Synthesis, e-EROS, provides updated information on 3800 reagents with a database of close to 50,000 reactions. Each reagent entry includes properties such as physical data, solubility, form supplied in, purification, and preparative methods examples of use in reactions and literature references. Search options include name, CAS number, structure and reaction. 

This chapter was not written for (the few) experts in the field of organometaiiic thermochemistry. The contents selected for this overview had in mind those chemists who need to use thermochemical values to predict stability or reactivity and may welcome some clear guidelines about the appropriate use of data. Another important choice was concerned with the amount of data to be included in the form of tables or graphic representations. Hard copy databases, of any sort, are clearly old-fashioned resources. They have been gradually replaced by electronic databases, enabling much faster searches and allowing to keep the contents permanently updated (which is particularly important for thermochemical databases see below). It was, therefore, decided to include a minimum of data and use the available space to review concepts, experimental methodologies, available databases, empirical estimation schemes, and to discuss some important applications. 

What we have attempted to do here is to give you a book with a comprehensive and extensive analysis of all current information on solvents then use other media to present the supporting data on individual solvents. These data are provided on a CD-ROM as a searchable database. Data are provided on more than 1140 solvents in 110 fields of data. The medium permits frequent updates. If the same data were presented in book form, more than 2,000 pages would be needed which exceeds the size of any data in handbook form offered to date. 

We chose the second solution and implemented it in the form of annotation tables. From the user s perspective, an annotation table is simply a table of rows and columns that reflects the data stored in an associated Excel worksheet or a file. An annotation table normally contains a registry number column that is used to link the table to the rest of the database and a set of additional columns in the source file that define the data of interest. To create an annotation table, the user simply supplies the name of the file, a project that it should be hnked to, and a data security setting to Mobius. The file is then imported into a set of Oracle tables that hold annotation table data where it is then available for use on par with the other available data sources. Mobius can check for changes to the source file and update the table in Oracle whenever the source file changes if desired. Additionally, annotation table data can be... 

Another valuable source is the thermochemical property database assembled by Burcat and Ruscic [29], which is available online at ftp // ftp.technion.ac.il/pub/supported/aetdd/thermodynamics/. This collection is regularly updated by Prof. Burcat. It contains data for 1500 species, presented in the form of polynomial coefficients that can be used to compute the enthalpy, entropy, and heat capacity as a function of temperature. While Burcat s tables include a number of aluminum-oxygen compounds, they do not happen to include the aluminum-chlorine species that we have been using as an example. Of course, there are many other handbooks and compilations of thermodynamic properties. However, the vast majority of these focus on organic compounds and/or condensed phase species. Standard handbooks, such as the CRC Handbook of Chemistry and Physics, rarely have any information not included in the sources cited above. 

Inhouse versions of databases generally are not updated as often as online versions but they allow the use of proprietary data which then forms a common base for any engineering search. 

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