Information systems tools

An inventory of information systems tools used to plan and control the process... 

In this chapter, we will discuss the present status of CHIRBASE and describe the various ways in which two (2D) or three-dimensional (3D) chemical structure queries can be built and submitted to the searching system. In particular, the ability of this information system to locate and display neighboring compounds in which specified molecular fragments or partial structures are attached is one of the most important features because this is precisely the type of query that chemists are inclined to express and interpret the answers. Another aspect of the project has been concerned with the interdisciplinary use of CHIRBASE. We have attempted to produce a series of interactive tools that are designed to help the specialists or novices from different fields who have no particular expertise in chiral chromatography or in searching a chemical database. 

Development of new and existing Risk Assessment Tools (e.g., Natural Hazards Electronic Map and Assessment Tools Information System—NHEMATIS), Risk Management Tools inclusive of all stakeholders in the process (e.g., CAN/CSA Q850-97 for risk management in Canada, CAN/CSA-Z763-96 specifically for environmental concerns) Effective Risk Communication. 

Beyond playing a significant role as a measurement tool, audits provide the opportunity to share a set of fresh perspectives on areas where requirements have yet to be codified (e.g., process control procedures, management information systems, and maintenance programs). Audits also serve to indicate ongoing efforts to reexamine and reevaluate operations to further reduce operational risks and consequent liabilities (including property damage and business interruption). 

The European Commission s Joint Research Centre (on behalf of DG S ANCO) has started a project known as European Information System on Risks from Chemicals Released from Consumer Products/Articles (EIS-ChemRisks) (EU 2004), which is designed as a network to collect exposure data, exposure factors, exposure models, and health-related data. The overall objective is to develop tools and reference data to enable harmonized exposure assessment procedures in the EU. A toolbox has been designed to collect exposure information from four reference systems to systematically support exposure assessors in the EU ... 

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

The above tools provide fundamental building blocks of chemical information systems. With these tools in place, you can pretty much develop customized solutions that meet your specific technical and business needs. 

Some systems support various structure formats and need to convert the structures from one format to another from time to time. Although this may not be required by a registration system, it could be very useful in other types of chemical information systems such as molecular modeling. The good news is that some tools from the major chemical informatics software vendors can do the conversions. In this situation, commercial solutions make sense because you do not want to reinvent the wheel. 

Technologies have evolved to a point where it is no longer necessary to rely on vendor proprietary technologies such as MDL ISIS to develop chemical information systems (Chapter 1). Enterprise Java and. NET, combined with some chemical information tool kits, are fully capable of developing these systems. The outcome is increased productivity and reduced costs and systems with enterprise strength. 

Solvent extraction Database (SXD) software has been developed by A. Varnek et al.51 Each record of SXD corresponds to one extraction equilibrium and contains 90 fields to store bibliographic information, system descriptions, chemical structures of extractants, and thermodynamic and kinetic data in textual, numerical, and graphical forms. A search can be performed by any field including 2D structure. SXD tools allow the user to compare plots from different records and to select a subset of data according to user-defined constraints (identical metal, content of aqueous or organic phases, etc.). This database, containing about 3,500 records, is available on the INTERNET (http //infochim.u-strasbg.fr/sxd). 

---