Other Computer-Aided Calculations

SOLVENT SOLVENT NAME RESIN 1 RESIN 2 RESIN 3 RESIN 4 RESIN i 

EVAPOR. RADIUS SOLUBILITY PARAMETERS ( MPa 1/2) RATE INTERACT  

FigurG 19.4 The EVAPSP.WKI spreadsheet calculates the radius of interaction ( R) value for a solvent and polymer. This data file also lists the relative evaporation rates for each solvent along with the R values for a particular polymer. Source spreadsheet file developed by the author using his data and [4] cited in Chapter 4. 

SOLVENT NAME SOLVENT DELTA O DELTA P DELTA H 

POSSIBLE SUBSTITUTE SOLVENTS DELTA 0 DELTA P DELTA H RESIN VALUE 

---

Bayes theorem provides a method to calculate the probability of a disease after the addition of new information to previously obtained information. These formulas can be incorporated into computer spreadsheets and other computer aids to help in the estimation of updated probabilities. One method, which can be performed without a computer, involves using the odds ratio version of Bayes theorem. The odds ratio of the occurrence of a disease is calculated before the test result is known this information is then combined with the results of the test in the form of a likelihood ratio. The final result is again in the form of an odds ratio this can be converted into a probability, if desired. The advantages of this method are that it is relatively easily memorized and that it requires little mathematical calculation. The odds ratio is useful when it is combined with the likelihood ratio in a more memorable form of Bayes theorem ... 

Within the pharmaceutical industry we have progressed from the point where computers in the laboratory were rarely present or used beyond spreadsheet calculations. Now computers are ubiquitous in pharmaceutical research and development laboratories, and nearly everyone has at least one used in some way to aid in his or her role. It should come as no surprise that the development of hardware and software over the last 30 years has expanded the scope of computer use to virtually all stages of pharmaceutical research and development (data analysis, data capture, monitoring and decision making). Although there are many excellent books published that are focused on in-depth discussions of computer-aided drug design, bioinformatics, or other related individual topics, none has addressed this broader utilization of... 

Computer aided design (CAD)/computer-aided manufacture (CAM) programs have been developed to carry out the necessary calculations. One current system known as Polyflow is offered by a Belgian organisation (Polyflow SA). Polyflow can be used to calculate three-dimensional flow and die swell, using finite element analysis. Other systems are available. 

The computer-aided procedure, unless automated by the program, requires running a series of liquid-liquid equilibrium calculations (the equivalent of vapor-hquid flash calculations) at constant temperature and pressure. The composition is varied around the equilibrium curve, and the transition points from one phase to two, or vice versa, are noted. As many points as needed are obtained this way to generate the entire equilibrium curve. Also, each time an equilibrium calculation is done in the two-phase region, the compositions of the two phases are recorded. Each pair of data points thus obtained defines a tie line. The data obtained at one temperature and pressure generate one triangular diagram. If so desired, the procedure is repeated at other temperatures and pressures to determine the effect of these variables. 

---