Reaction Data Downloading

A requirement of the integration shown in the scheme of Figure 1 is the capability for smooth data transfer. This is especially important in the area of reaction retrieval, particularly for the generation of special databases at mini/mainframe and microcomputer level and for the uploading and downloading of data. To ensure efficient transfer, data from various sources (e.g. REACCS, MACCS, ChemBase) should be compatible, the mechanism of transfer must be simple and fiexible (translation of data), and, most importantly, a standard format must be used. The standard for MDL software is the reaction datafile (RDfile, Figure 11), a further development of the standard SDfile for molecules. The RDfile contains complete structural information on reactants, products, catalysts, and solvents and all other pertinent data. 

One of the most widely used chemical structure-encoding schemas in the pharmaceutical industry is the MDL Connection Table (CT) File Format. Both Molfile and SD File are based on MDL CT File Format to represent chemical structures. A Molfile represents a single chemical structure. An SD File contains one to many records, each of which has a chemical structure and other data that are associated with the structure. MDL Connection Table File Format also supports RG File to describe a single Rgroup query, rxnfile, which contains structural information of a single reaction, RD File, which has one to many records, each of which has a reaction and data associated with the reaction, and lastly, MDL s newly developed XML representation of the above—XD File. The CT File Format definition can be downloaded from the MDL website http //www.mdl.com/downloads/public/ctfile/ctfile.jsp. 

Go to Appendix C. If you are using a TI-83 Plus, you can download the program RXNORDER and run the application as directed. If you are using another calculator, your teacher will provide you with keystrokes and data sets to use. At the prompts, enter the reactant concentrations and reaction rates. Run the program as needed to find the order of the following reactions. 

Fig. 15.15 Functional principle of the CoTReM model in the simulation of early diagenetic processes in sediments. The time series of (bio)geochemical reactions and material transport are alternately simulated in a two-step procedure. PHREEQC is used as a subroutine for geochemical reactions. CoTReM, including instructions and exemplary data, can be downloaded from the internet site indicated.

The reactions were monitored at ambient conditions, 23 C. Programs created in Rheoloader software were downloaded to two instruments, through a laboratory personal computer s (PC s) serial or RS-232 port. These rheometers were then disconnected from the PC and run in Standalone mode. The subsequent data output was sent to dot-matrix line-printers via parallel-port connections from each instrument. A third instrument was run in External mode using Rheocalc software for instrument control and data acquisition. The data were saved as a file on the PC, Three separate aliquots from each given batch were simultaneously tested, using the three instruments. 

Reactor Lab. The Reactor Lab software provides simulations of various chemical reactors. Students can actively learn about chemical reactions and reactors by performing experiments and analyzing data. The program can be downloaded free from www.SimzLah.com. 

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