The TUNE program optimizes the values of simulation parameters to produce a calculated spectrum with minimum residual error as compared to the experimental spectrum. The text input_file contains experimental, simulation, and parameter output filenames, optimization settings and starting simulation parameters. TUNE can either be used to produce a single simulation or an optimized simulation. TUNE also has the AUTO SIMULATE function. This is used to pick out potential simulations from a very large set of possibilities for a single isotropic EPR spectrum, particularly those which display a a complex pattern of many lines.
Usage:
tune filename
Example:
tune testdata.tun
The filename "testdata.tun" refers to an ASCII parameter file which contains all the information TUNE needs to execute. The format of this file is displayed later in this document. Information text will be printed to the screen until notification that the program has finished. You can then examine the output files for results. Creating the Input Files Create the parameter and spectrum input files. You can create the parameter file using either a text editor or by using functions functions provided by both the SimEPR and WinSIM programs. You will need both a parameter (.tun) file and an experimental spectrum file (.lmb, .exp, or .spc). For instance:
test01.tun
ASCII parameter file
test01.lmb
binary experimental spectrum data file
Now run the program as a command line program.
6.0.1 Format of the TUNE input file
The tune input-file is ASCII text and contains the following information: experimental file name, simulation file name, simulation parameters, optimization parameters. All letters may be either upper-case or lower-case. The order of the parameters is generally insignificant. All optimization flags are of the form 1= Optimize, 0= Remain Constant. An example:
ASCII parameter file which can again be used with TUNE
test01.sim
Simulation spectrum data file, same format as experimental data file
The text parameter output-file is a printout of the beginning and ending simulation parameters, SSR measurement, final Spearman's rank Correlation Coefficient, input and output filenames, and on the job time. This file can be read on screen or output to a printer, perhaps using the Reporter program. The simulation data output file can be loaded into the main EPR or WinSIM programs for viewing, comparing, and plotting.
6.1 - REPORTER - View and print text data files
This is a small Microsoft Windows program to view and edit text files with the .EPR suffix, normally the output of TUNE. In the MS-Windows properties box that accompanies each program icon, you should set the directory as the one most likely to contain these files.