Computer software packages

Although equations 5.13 and 5.14 appear formidable, it is only necessary to evaluate four summation terms. In addition, many calculators, spreadsheets, and other computer software packages are capable of performing a linear regression analysis based on this model. To save time and to avoid tedious calculations, learn how to use one of these tools. For illustrative purposes, the necessary calculations are shown in detail in the following example. 

This is a more difficult equation to solve than that for the solubility of Pb(I03)2 in distilled water, and its solution is not immediately obvious. A rigorous solution to equation 6.34 can be found using available computer software packages and spreadsheets. 

Predictive human error analysis can be performed manually or by means of a computer software package. Three types of analysis are possible within PHEA. 

Many computer software packages are available for energy-targeting purposes, but care should be taken in specifying the requirements and insisting on performance satisfaction and testing before final payment. Such software packages may be expensive and could require modifications for actual use. 

The use of the electrostatic potential in analyzing and predicting molecular interactive behavior and properties has increased remarkably over the past 25 years. In 1980, it was still reasonable to hope to at least mention, in one lengthy review chapter (Politzer and Daiker 1981), all of the papers that had been published in this area. In 1996, such an objective would be ridiculous. This popularity can be attributed to (a) the insight that V(r) can provide, especially into noncovalent interactions, and (b) the widespread availability of computational software packages of which it has become a standard feature. 

A specialized MOPAC computer software package and, in particular, its PM3 quantum-chemical program has been successfully applied in calculations. The results of calculations have shown that both oxygen atoms form bonds with two more active carbon atoms of CP molecular cluster (so-called bridge model of adsorption). The total energy of system after a chemical adsorption at such active atoms is minimal. 

This problem is an extension of problems 7-10 and 7-11 on the dehydrogenation of ethane to produce ethylene. It can be treated as an open-ended, more realistic exercise in reaction mechanism investigation. The choice of reaction steps to include, and many aspects of elementary gas-phase reactions discussed in Chapter 6 (including energy transfer) are significant to this important industrial reaction. Solution of the problem requires access to a computer software package which can handle a moderately stiff set of simultaneous differential equations. E-Z Solve may be used for this purpose. 

An ideal calibration curve (Figure 2.7) is a straight line with a slope of about 45 degrees. It is prepared by making a sequence of measurements on reference materials which have been prepared with known analyte contents. The curve is fundamental to the accuracy of the method. It is thus vitally important that it represents the best fit for the calibration data. Many computer software packages, supplied routinely with various analytical instruments, provide this facility. It is, however, useful to review briefly the principles on which they are based. 

Computer software packages assist in matching the unknown diffraction patterns with a stored database. Problems arise if the sample contains more than one mineral species, since the pattern for each species gives rise to a complex overlapping pattern that cannot be easily interpreted. If one species can be easily identihed and its reflections subtracted from the pattern, it may then be possible to identify a second species. Three species becomes even more complicated. In such circumstances it is advisable if possible to physically sort ( pick ) the sample into different minerals under the microscope before... 

There are several computer software packages that are quite helpful in applying some of the computationally intensive methods. The PC-MATLAB System Identification Toolbox (The Math Works, Inc., Sherborn, Mass.) is an easy-to-use, powerful software package that provides an array of alternative tools,... 

A number of computer software packages are available to the analyst to assist in the planning and execution of both method development and validation experiments. The attraction of these systems is that they can automate the validation process from planning the experiment to test execution to the presentation of the data in a final report form. 

In order to obtain reproducible results, special care must be given to panel selection and panel education, testing facilities, sample presentation and the design of each test. Modern sensory facilities display a kitchen/laboratory for sample preparation as well as separate sensory booths with controlled air and lighting. The evaluation of the sensory results can be supported by specialised computer software packages. 

In what computer software packages are you proficient (such as... 

Kinetic analysis of tyrosinase and calculation of constants will be described using graphical analysis by the Michaelis-Menten equation, Lineweaver-Burk equation, or the direct linear curve. Procedures for preparing these graphs are described below. Alternatively, students may use available computer software to graph data and calculate kinetic constants. Recommended enzyme kinetic computer software packages include Enzyme... 

The objective of the book series Developments in Environmental Science is to facilitate the publication of scholarly works that address any of the described topics, as well as those that are related. In addition to edited or single and multi-authored books, the series also considers conference proceedings and paperback computer-software packages for publication. The emphasis of the series is on the importance of the subject topic, the scientific and technical quality of the content and timeliness of the work. 

A discussion of the interpretation of enzyme activity banding patterns and the analysis of electrophoretic data is beyond the scope of this chapter. Details on the interpretation of zymograms can be found in several of the references cited herein.10 11 22 Richardson et a/.10 provide a thorough discussion of data analysis and present several detailed examples of analyses taken from the literature. Among the major computer software packages currently available for data analysis are BIOSYS-1 23 PAUP,24 PHYLIP,25... 

DNASTAR is one of many companies that supplies computer software useful in the field of bioinformatics. Other popular computer software packages are offered by DNAStrider, the Genetic Computer Group, and Genejockey II. If you have experience with these software packages, you may contact the company to establish an educational license agreement. 

The Monte Carlo exposure calculations described in this chapter are carried out with a flexible computer software package known as DistGEN (Sielken, Inc., 1995). This package allows the exposure equations to be specified in the general computer language called FORTRAN, so they can have practically any form. Furthermore, the user-specified distributions for the components of the exposure equations can be selected from a wide variety of classical statistical distributions (normal, log-normal, etc., with user-specified parameter values) or be sample data (either the sample values themselves, frequency histograms, etc.). Each Monte Carlo simulation described herein is based on 10000 iterations (10 000 evaluations of the exposure equations for individuals). 

In this context it should further be pointed out that a commercial method development computer software package (DRYLAB) has been successfully applied to optimize enantiomeric separations of a multi-component amino acid sample utilizing isocratic and gradient elution techniques 389. ... 

When possible, it is advisable to use computer software packages to generate chemical structures. For example. Figs 42.1 2.4 and 42.6 were generated using ChemWindow . 

Many personal computer software packages contain programs that will calculate the best values for the constants a,-. One has only to enter the concentration-time data and choose the order of the polynomial. After determining the constants, n, one has only to differentiate Equation (5-11) with respect to time ... 

For optimising two parameters at a time, one of the simplest, and easy to use computer software packages is DryLab, produced and marketed by LC Resources. Data from just two runs is used to predict both isocratic and gradient conditions. Usually the two runs are gradients in which the % organic component in the mobile phase is varied with time. The peak... 

Many early PBPK modeling efforts were based on the Simusolv software, and support for this seems not readily available at the present time. More recently the ACSL and Berkeley Madonna (University of California, Berkley, CA) have become more widely used. In addition to these computer software packages, Haddad et al. [35] demonstrated the application of a spreadsheet program to support a PBPK model, and Trent University (Peterborough, Ontario, Canada, updated 2003) made available a spreadsheet program to run PBPK models. Further there are several computer-assisted applications, several as freeware, to perform pharmacokinetic analyses and interpret in vitro enzyme kinetic data (see Chapter 3). 

Although the discussions in this chapter imply that plots are manually prepared, in actual practice, a wide variety of computer software packages are available for statistically calculating and plotting QA data. 

The use of Equation (8) makes it a simple matter for standard computer software packages to offer a choice of distance measures to be investigated by selecting the appropriate values of the coefficients. 

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