software/online
briefs
The software requires a Windows NT server with MSDS ExPress database and documents loaded, running Microsoft Internet Information Server version 4. ImageTrak
• Software 301 Charisma is a software tool that clusters compounds according to their most common substructures. It organizes substructure information in an interactive dendrogram, like a family tree. By averaging a specific property for the compounds at an intersection and then coloring each branch according to this average, Charisma can visually relate substructures to that property. Using Charisma, scientists can easily observe the relationship between molecular substructures and specific properties. Clicking on any node in the dendrogram displays the associated substructure as well as those of the parent and child nodes. Available statistics about the properties of the compound in a node are displayed. Clicking on a substructure displays all the compounds containing that substructure. Charisma runs on Silicon Graphics R4000 and higher platforms. Tripos 302 WebExPress is a Windows-based software application that brings central-
• CD-ROMs
ized material safety data sheet (MSDS) tracking to corporate intranets. The program is a server-side add-on to MSDS Express software. Unlimited numbers of users can access the program simultaneously, and multiple windows can be opened simultaneously. Original MSDS documents can be integrated into the program by scanning or digital uploading from compact discs, diskettes, electronic bulletin boards, or the Internet. Company MSDS records can be customized to meet individual needs. The software offers numerous sorting options for locating, composing, and printing reports.
Software for chemical engineers 303 gPROMS is a state-of-the-art process simulator that enables chemical engineers to model in detail the physical behavior and operation of processes in the chemical, pharmaceutical, biotechnology, and related process industries with the aim of optimizing design and operation costs. The software covers the full range of processes, from purely batch to purely continuous, and allows model developers to write models of the most complex processes and their operating procedures—from the detailed mathematical equations for individual components to the structure and operation of large complex systems composed of many such componentsusing a sophisticated natural language. With an accurate gPROMS model of their process in equation form, engineers can simulate the system behavior, estimate unknown parameters from available data, optimize design and performance, and communicate with other applications and systems. This means that the same basic models can be used to solve a range of critical design and operational problems. The software is available for a range of hardware and software platforms, including mixed Windows and UNIX environments. Process Systems Enterprise 304 DIPPR is a Windows program for the Pure Component Data Compilation of the American Institute of Chemical Engineers. It provides access to 29 constants and 44 properties in the categories of thermodynamic, physical, trans52
FEBRUARY 7,2000 C&EN
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port, and safety data for 1,635 industrial chemicals. Features include the ability to search on chemical identity or on data; supplementary coefficients that calculate properties at extended temperature ranges; customized tables and graphs; a mouse click that reveals the coordinates from any point on a curve; built-in routines for importing DIPPR to external programs; capability for plotting the temperature-dependent properties of up to nine selected chemicals; flexible units conversion; pop-up displays of references, codes, and notes; a zoom feature to compare curves; and choice of output options. Technical Database Services 305 Batch Plus 2.0 enables chemical engineers to model and simulate recipebased manufacturing processes in the pharmaceutical, biotechnology, agricultural, chemical, and specialty chemical industries. Resource planning, formulation analysis, and the transfer of information between the lab and the plant floor made possible by this software increase product yield, improve work flow, and minimize time to market. Plant operating instructions are automatically generated. Batch Plus's ability to simulate secondary manufacturing processes in which a chemical product is transformed from the bulk state into its final delivered form enables engineers to add secondary manufacturing process information to the primary process model and conduct process analyses across a broader range. Reports can be generated in Microsoft Word or Excel. AspenTech
306 Photographic Guide to Mineral Species features photographs of 80% of the 3,800 known naturally occurring minerals, searchable either alphabetically or by locality. It aids users in the proper identification of the many rarer and otherwise difficult-to-obtain inorganic chemical compounds. This CD runs in existing Internet web browser software and works in both PC and Macintosh platforms. Excalibur Mineral Co. 307 Handbook of Chemistry and Physics CRCnetBASE 1999 presents all the text and figures found in the 2,500-page print version of the 79th edition. It provides a thorough range of critically evaluated data; supports advances in semiconductors and high-temperature superconductors; and addresses information on pollutants, contaminants, global warming, and groundwater contamination. In addition, the CD-ROM amends pertinent data to stay current with IUPAÇ standards, permits cross-table searching, and allows users to create custom tables. Chapman & Hall/CRC
• Online ScienceWise.com (http://www.science wise.com), the Workplace on the Web for science and engineering professionals, provides comprehensive information on published research, public and private funding sources, teaming opportunities, products, and services, and it also tailors information to each user's specialty area. It has teamed with industry leaders to provide the information and tools that science professionals need in their daily jobs. Its smallbusiness funding and research funding databases are searchable. ScienceWise.com recently added a free alert service to deliver small-business research funding opportunities to users via e-mail. MolMall (http://www.molmall.org) allows chemists to share and exchange their rare chemical samples worldwide and to make their research samples readily available to other professionals by publishing in this searchable database. The site can be searched by full structure, substructure, submitted name, and physical and chemical characteristics. If the contributors agree, samples for academic research are free of charge, and commercial use of the samples is possible at a low price. For information on numbered items, see Reader Service Card
