Data browser

Automated software algorithms such as Waters MetaboLynx Application-Manager detects putative biotransformations for expected and unexpected putative metabolites (Nassar and Adams, 2003 Mortishire-Smith et al., 2005). The Application-Manager automatically runs samples scheduled for analysis by LC-MS and processes the resulting data (Fig. 4.12). Results are reported via a data browser that enables the chromatographic and mass spectrometric evidence that supports each automated metabolic assignment. 

Now components, physical properties, and feedstream conditions must be specified. Select Data and Setup on the toolbar at the top of the window. The window shown in Figure 2.34 opens. Almost all aspects of the simulation can be accessed from this Data Browser window. The units to use in the simulation are specified in the Units of... 

Next the two feedstreams must be specified. Clicking the + box in front of Streams in the Data Browser window produces a list of all streams. Opening the FB stream and clicking Input opens the window shown in Figure 2.41, on which all the properties of this feedstream are specified. This procedure is repeated for stream FE as shown in Figure 2.42. 

The most important part (and the most difficult and error prone) is setting up the reactions. Click Reactions on the left column of the Data Browser window and click Reactions... 

Reactions Reactions R 1 (POWERLAW) Input Data Browser... 

Stream CHARGE (MATERIAL) Input - Data Browser... 

Data Browser provides access to experimental data based on an easy-to-use drill-down method, allowing the user to browse projects and libraries, and to produce document-style experiment and library design reports. 

Data Browser can be used from any computer with a web browser no other Symyx Software is required to view data and perform simple searches. 

Symyx Data Browser can also be customized to produce additional reports, such as project or library summaries, or additional experiments with varying levels of detail. 

After the mass and energy balances are computed, the program calculates how much cooling water and natural gas are needed, and their cost. That information can be accessed from the Data Browser/Utility folder, under Results, as shown in Figure 7.15. The cost of the natural gas is almost half a million dollars per year. By combining the heater and cooler before and after the reactor, this cost can be reduced. The cost of electricity for the compressors is 300,000 per year. 

Step 1 In the Data Browser, open the Optimization folder. Select New in the Object manager change the name, if desired, and click OK. 

You can specify a title for your problem, choose the units you want (these can be overridden in each stream and block), and create report options. To do this, click on the glasses (Data Browser) and double-click the folder Setup. In the Setup/Report Options window you put checks in the boxes for the properties you wish to include in your report, as illustrated in Figure C.2. 

Click and then the box on the left (in the Data Browser option). The part of the process represented by that box is then described. You can also click on the box and then the FI key to obtain the same information. The Help menu provides detailed help in all areas. For example, the Help/Physical Property Methods/Choosing a Property Method gives advice about which thermodynamic model is recommended for different applications. The Guidelines for Choosing a Property Method and Guidelines for Choosing an Activity Coefficient Method are sub-menus that outline decision trees to guide your choice. 

In the end, the bottleneck occurs in the data processing and interpretation. Automated software algorithms, such as Waters MetabolLynx, Applied Biosystems Lightsight, and MetWorks from Thermo, which came with the different types of mass spectrometers, became useful tools for detecting biotransformations for expected or unexpected metabolites. Typically acquired results were reported via a Data Browser that enabled the chromatographic and mass spectroscopic evidence that supported each automated metabolic assignment [51,52],... 

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