Other Software

There are other software packages available for doing such calculations, including those available in general-purpose process simulators. The design engineer is wise to verify that the models selected are applicable to acid gas-water mixtures. Failure to do so could lead to significant errors. 

6 Use the McKetta chart to estimate the water content of carbon dioxide at 50°C and 10 MPa. Compare this with the value obtained in the earlier example. 

Answer First, convert 10 MPa to psia (even though this is the SI Chart, the pressure is still given in psia). 

Reading from the chart at 50°C and 1450 psia gives about 1200 mg/m3[std] or 1.2 g/m3[std]. This is significantly less than the 3.2 g/m3[std] obtained from the experimental data and shown in a previous example. 

Answer The output from the AQUAlibrium calculation is given in the box below. Not surprisingly, the AQUAlibrium is in excellent agreement with the value obtained earlier (remember, the curves on figure 4.2 are from AQUAlibrium). 

During the 1980s and later on, various other computer programs of multi-layer system for flexible pavements were developed using 2D or 3D analysis of finite elements. 

Two of these programs are ILLIPAVE (Raad and Eigueroa 1980) and 3DMOVE (Siddharthan et al. 2000). 

Acum W.E. and L. Fox. 1951. Computation of load stresses in a three-layer elastic system. Geotechnique, Vol. 2, No. 4, pp. 293-300. 

Ahlvin R.G. and H.H. Ulery. 1962. Tabulated values for determining the complete pattern of stresses, strains and deflections beneath a uniform circular load on a homogeneous half space. Highway Research Bulletin, Vol. 342, pp. 1-13. 

Asphalt Institute SW-1. 2005. Asphalt Pavement Thickness Design Software for Highways, Airports, Heavy Wheel Loads and Other Applications, User s Guide. Lexington, KY Asphalt Institute. 

---

ProcGen generates a scaled 3D model of the test specimen geometry, in the form of a faceted boundary representation. This model is made available for use by other software tasks in the system. The STEP file format (the ISO standard for product data exchange) was chosen to provide future compatibility with CAD models produced externally. In particular part 204 (faceted b-rep) of this standard is used. 

During the process of conversion, a program may drop some information produced by other software because the format conventions cannot handle this additional information. For example, when the J ACMP format is converted to a Molfile, its content is reduced to structural data only, without spectra data. In other cases, a... 

A number of other software packages are available to predict NMR spectra. The use of large NMR spectral databases is the most popular approach it utilizes assigned chemical structures. In an advanced approach, parameters such as solvent information can be used to refine the accuracy of the prediction. A typical application works with tables of experimental chemical shifts from experimental NMR spectra. Each shift value is assigned to a specific structural fragment. The query structure is dissected into fragments that are compared with the fragments in the database. For each coincidence, the experimental chemical shift from the database is used to compose the final set of chemical shifts for the... 

Before posing the problem for this computer project, we shall introduce another vei y useful piece of microcomputer software by repeating the integration of Eq. (l-36a) with Mathcad (Appendix A). Like other software of this kind, there is a short learning process before mathcad can be used with ease. Once one has entered the equation of interest, mathcad solves it with a click on the = sign. In the present example, the constants of (Eq. l-36a) are entered followed by the desired integral... 

CODESSA reads molecular structure files or output files created by other software packages as the starting point for QSAR analysis. It can import computational results from AMPAC, MOPAC, and Gaussian as well as structures in a number of common formats. 

The program was made somewhat less convenient to use by the fact that it does not have a molecule builder. In order to predict chemical shifts, the molecular structure must be built with some other software package and then im-... 

As noted later on in this chapter, there are other software options that can be downloaded for more sophisticated and detailed analyses. 

The current implementation is best with CHARMM as a front-end, though other software packages have been modified to drive GEMM. 

Because Microsoft Office is so widely used, it is sometimes necessary for you to import data directly from Microsoft Excel or Microsoft Access. Excel files make for a poor database, however. First, Excel files are almost guaranteed to come from a system that is not compliant with CFR 21 - Part 11. Second, it is often the case that the Excel files were created in such a way that the data are not WYSIWYG ( what you see is what you get ). In other words, each cell in Excel could be entered with a different Excel format, which you would not see until you either reformat an entire column in Excel or try to have some other software like SAS read the contents of the Excel file. For these reasons, it is best not to accept Microsoft Excel data as a data source for clinical trials if at all possible. 

Other software packages that are available for molecular modeling include CHEMGRAF (Chemical Design Ltd., Oxford, England) SYBIL (Tripos, St. Louis, Missouri). 

For the next several chapters in this book we will illustrate the straight forward calculations used for multivariate regression. In each case we continue to perform all mathematical operations using MATLAB software [1, 2], We have already discussed and shown the manual methods for calculating most of the matrix algebra used here in references [3-6]. You may wish to program these operations yourselves or use other software to routinely make these calculations. 

Visualization software allows the user to display molecular structures imported from databases or other software programs. Chime, RasMol, and Protein Explorer programs are available at the websites listed below for Windows operating PCs and Macintosh PowerPC computers. 

Both POLYMATH and CONSTANTINIDES use this method and also a fourth order Runge-Kutta method. Other methods are available in other software, but these two are adequate for the present book. 

In addition to the Premium Excel Solver and Optquest, there are many other software systems for constrained global optimization see Pinter (1996b), Horst and Pardalos (1995), and Pinter (1999) for further information. Perhaps the most widely used of these is LGO (Pinter, 1999), (Pinter, 2000), which is intended for smooth problems with continuous variables. It is available as an interactive development environment with a graphical user interface under Microsoft Windows, or as a callable library, which can be invoked from an application written by the user in... 

For example, an application that reads stock figures from a newsfeed can be wired up to a spreadsheet this component does some calculations and passes the results to a database, from which a Web server extracts information on demand. Each of these components may be a stand-alone application, perhaps even with its own user interface, but is provided with a way to interact with other software. 

A kit of components is designed to a common architecture and can readily be plugged together in many ways. But more often, we must use components that were not designed to work together and may not have been designed specifically to work with any other software. 

Pattern 15.5, Make a Context Model with Use Cases Focus on the collaborations between your proposed system and other objects—people, machines, other software systems—with which it will interact. Also include relevant collaborations between them not involving your system, improving your understanding of what s going on around it. 

Scope the Context Model. A context model consists of one or more collaboration models (Section 4.6, Collaborations, on page 203) focused on the object we are principally concerned with (typically a software system or component) and its interactions with others (typically people, other software, or hardware). 

Take each of the major components identified from major use cases—in a simple system, there may be only one—and separate out subcomponents, each of which is concerned with an interface to an external object (user, hardware, other software). Figure 16.3 shows an example. 

Designease 6.0.6, features compared to other software, 8 398t Designer drugs, 24 174... 

Dodecylphenol (PDDP), 2 222—223 health and safety data, 2 220t physical properties of, 2 205t Dodecylsuccinic anhydride (DDSA), 10 406 Doebner-von Miller synthesis, 2 787 DOE Pro XL 3.0, features compared to other software, 8 398t Dofetilide, 5 102, 104, 106... 

Ecclesiastical wines, 26 301 Ecdysone receptor agonists, 14 345 ECHIP JMP 4.0.4, features compared to other software, 8 398t ECLP tube press, 11 373 Eco-check Product excellence, 24 189 Eco-efficiency analysis, 24 189, 190 Eco-Efficiency program, 9 457 Ecological and Toxicological Association of Dyestuffs and Organic Pigments Manufacturers (ETAD), 9 234, 238 19 452... 

A computer program, containing the data for all compounds, is available for a nominal fee (Carl L. Yaws, Box 10053, Lamar University, Beaumont, TX 77710, phone/FAX 409-880-8787). The computer program (random data file) is in ASCII which can be accessed by other software. 

---