Software data-presentation package

There is often a misconception that multidimensional systems are difficult and costly to set up and implement as a routine tool for analysis. It is true that in some instances additional equipment such as pumps and switching valves for multidimensional LC methods will need to be purchased, but once correctly installed, the costs and additional system maintenance required is insignificant when the improvements in resolution are considered, especially when most online multidimensional techniques proceed in the same time it would take to achieve a typical one-dimensional separation. Currently, some comprehensive techniques, such as GC x GC, are overshadowed by a lack of computer software for integration purposes and data reduction. However, it is only a matter of time before user-friendly multidimensional data presentation packages are developed and are commercially available. 

The data presented in these tables also form the database for the thermochemical software package EQUITHERM (see Section 7.6). This system is equipped with control and calculation programs which can be employed for carrying out thermochemical calculations on personal computers. The SOLGASMIX program, for the calculation of equilibrium states and energy balances in substance systems with several elements and phases, makes up a significant part of EQUITHERM. 

So as to ensure that operators can reliably obtain the most from the FMC data without losing or corrupting it, the system provides for automatic calibration data marking blank and live data matching very long run protocols multiple user options and a data security cascade. Also provided are data presentation graphics as well as the options to prepare stored data for use in other software packages. 

The key point to consider when selecting suitable software of this type is whether it will accept data directly from the other packages being used. Having to retype data, particularly numeric data, is tedious and error prone, and it is preferable to have a word processor and presentation package which will read data directly from the output of the other packages in use. 

Many of the topics covered in analytical chemistry benefit from the availability of appropriate computer software. In preparing this text, however, I made a conscious decision to avoid a presentation tied to a single computer platform or software package. Students and faculty are increasingly experienced in the use of computers, spreadsheets, and data analysis software their use is, I think, best left to the personal choice of each student and instructor. 

Scientific software tends to be better equipped for handling and presenting complex data than the commonly available business graph packages, but even when one knows which options to choose, the limits that two-dimensional paper imposes remain in place. 

For practical computation the software environment R is used. R is a powerful statistical software tool, it is freeware and can be downloaded at http //cran.r-project. org. Throughout the book we will present relevant R commands, and in Appendix 3 a brief introduction to R is given. An R-package chemometrics has been established it contains most of the data sets used in the examples and a number of newly written functions mentioned in this book. 

Historically, data have been transformed to facilitate plotting on linear plots such as Lineweaver-Burk (1/y versus 1/[S]), Hanes-Woolf ([S]/y versus [S]), or Eadie-Hofstee (v/[S] versus y). However, with the present availability of affordable nonlinear regression and graphing software packages such as GraphPad Prism,... 

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. 

The software package we used defaults to large boxes (see Figure 4.74) and, therefore, the distance terms found in Table 4.19 are as expected (0). The zero distance contributions indicate that the misclassification is not caused by a class volume that is too small. Referring again to Table 4.18, the other possible problems include incorrect rank, a violation of statistical assumptions, or other sources of variation. Because these data are simulated, it is known that the distribution of the residuals meet the statistical assumptions, the rank of the data is 1, and no other sources of variation are present. The other factor that has an affect on the F test is the number of degrees of freedom. There has been a fair amount of debate in the literature as to the appropriate choice of... 

Graphical representation and corresponding equations of tabular data are of value for interpolation, for revealing behavior patterns, and other purposes. The most complete software for this purpose is TableCurve. More limited but adequate for the present book are POLYMATH and MathCad. All spreadsheet software, for instance QuattroPro, can make plots of all kinds. In this book the most used software for making plots of tabular data and equations is AXUM which is also capable of fitting polynomials and nonlinear equations to tabular data. All of these commercial packages have tutorials and user friendly instructions. 

This chapter is aimed at introducing the concepts of biostatistics and informatics. Statistical analysis that evaluates the reliability of biochemical data objectively is presented. Statistical programs are introduced. The applications of spreadsheet (Excel) and database (Access) software packages to analyze and organize biochemical data are described. 

We thank Anthony Williams, Vice President and Chief Science Officer of Advanced Chemistry Development (ACD), for donating software for IR/MS processing, which was used in four of the eight chapters it allowed us to present the data easily and in high quality. We also thank Paul Cope from Bruker BioSpin Corporation for donating NMR processing software. Without these software packages, the presentation of this book would not have been possible. 

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... 

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