Least-squares analysis computer-simulated

The executable codes for CVSIM and CVGRAF are included on a diskette with this book. Hardware required is a PC-compatible (80X86) computer. A math coprocessor will speed up the calculations considerably. Chapter 6 describes another program, CVFIT, which incorporates a modified version of CVSIM for the least-squares analysis of experimental CV data. Finally, the appendix describes DSTEP, a general program for the simulation of double potential step experiments. 

Figure 1(A) shows the ESR spectrum, at 77 K, that results from hydrated DNA (F = 12 2), /-irradiated, at 77 K, to a dose of 8.8 kGy the spectrum is a composite resulting from a number of radicals stabilized and trapped at 77 K An analysis of the composition of the underlying radicals is done by a least-square fitting of the appropriate individual radical benchmark spectra to the composite spectrum. An error parameter is calculated for each spectrum fit and a visual comparison of the computer simulated composite spectrum is done with the experimental spectrum to assure that deconvolutions are properly performed.

The emphasis in this chapter is on problems that are common in, or unique to, computer simulation relative to statistical experiments as a whole. The reader should refer to Chapters 83 to 87 of the Handbook for basic statistical methods. No specific computer hardware or software is assumed other than a language for programming the simulation experiment and possibly a statistical-analysis package capable of standard procedures such as least-squares regression. 

A versatile Mossbauer Data Analysis (MDA) user oriented computer simulation program was developed by Jernberg and Sundqvist (1983) in which the calculations consider a number of experimental situations and the comparisons is made by least squares sums or by plotting the simulated and the measured spectrum. The fitting routine minimizes the least square sums to find the parameters characterizing the measured spectrum. 

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