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Your Environment. Your Health.

PEST General Information Manual

Distribution

The programs are distributed as ZIP compressed files, you will need to un compress them yourself.

 

FileDescription
main.zipdata analysis and acquisition programs, DOS, VGA graphics.
winsim.zipsimulation programs for Windows 3.1 and Windows NT / 95.
eprdata.zipexample data and setup files.
manual.zipdocumentation in HTML format, use a WWW browser.
pow-nt.ziprigid limit simulations and fitting for Windows NT / 95.
pow-dos.ziprigid limit simulations and fitting for DOS.
util_dos.zipcommand line utility programs utilities for DOS.
util_nt.zipcommand line utility programs utilities for Windows NT, 95.
util_irix.tar.Zcommand line utility programs utilities for SGI IRIX.
util_dec.tar.Zcommand line utility programs utilities for Digital alpha UNIX.
util_linux.tar.Zcommand line utility programs utilities for Linux (intel).

 

This chart shows the possible platforms for each of the major programs.

 

ProgramDOSWin-3.1Win-95Win-NTUNIX(#)
SCANYYYNN
ER200YNNNN
EPRYYYY(*)
SIMEPRYYYY(*)
FTEPRYYYY(*)
WinSIMN($)YY(**)
AUTOCORYYYYY
TUNEYYYYY
FCONYYYYY
FREPYYYYY
POWFIT(@)YYYY

$Requires Win32s libraries. Support is limited.
#IRIX, DEC OSF/1, Linux
*may run with DOS emulator, untested
**may run with Windows emulator, untested
@runs on DOS with XMS memory

 

OS/2:

Programs are not compiled for OS/2 but DOS and Windows programs have been used in this environment. The ER200 program does NOT work under OS/2. The SCAN program probably will not work under OS/2.

 

UNIX

The command line utilities and powfit programs are distributed for a few UNIX platforms also. The distribution files are listed below. Note that although the programs work the same as on Intel platforms, the byte ordering likely is wrong such that binary data from Bruker or NIEHS files will not be usable. Only ASCII data is reliable on multiple hardware platforms.

 

These files are compressed tar files of the executables only. Usage documentation can be found in the general purpose HTML files. Install them into a directory such as "/usr/local/bin" which is usually in your PATH environment setting. Then invoke them from any command shell.

 

Linux (Intel),using the Red Hat Software distribution
Digital alpha,using Digital's OSF/1 v. 3.00
Silicon Graphics,using IRIX v. 5.3.

 

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Simple DOS, Win 95, Win NT Installation

  • Access a command prompt
  • Create these directories
    • c:\lab
    • c:\lab\eprdata
    • c:\lab\manual
  • Copy the zip files to c:\lab
  • Unzip the files from the c:\lab directory.
    • ! Do not use pkunzip on manual.zip !
    • ! Use infozip's UNZIP or WinZIP !
  • Add the c:\lab directory to your system's
    • PATH environment variable.

 

**********************************************************************************************
THE DIRECTORY \LAB\EPRDATA MUST EXIST
TO ENABLE THE 'CLIPBOARD' MECHANISM
**********************************************************************************************

 

Special note

If you do not have a math co processor chip, GET ONE NOW! Otherwise the programs will be very slow.

 

Data file formats

Binary

NIEHS exclusive format including all parameter and display information. These files are 8564 bytes in size for 2048 data points. A second binary format added 120 more comment letters for a file size of 8684 byes at 2048 data points. The specifics of the format(s) are available. ASCII : HP - PC interchange format.

 

Specific text format used for interchange among NIEHS HP workstations and PC computers. The EPR programs input and output this format These files will vary in size and are not very efficient. An example:

 

"ESRFILE"header to identify file type, required.
100.0scan range in gauss, required.
3300.0field center in gauss, required.
256number of data points, required.
122.45
120.13
121.25
( etc... )
Spectrum data values, repeated for each data point.

 

ASCII :

Generic format

 

Generic text format suitable for use with other software such as spreadsheets and statistical analysis programs. These files will vary in size and are very inefficient.

 

Output:

 

ASCII output may be either one or two column data with comma (ASCII 44), tab (ASCII 9), or space (ASCII 32) separators. If two columns, then the first column may be output as either magnetic field, g-value, or time in seconds. Spectral parameters may be output as a third column. The columns may be given titles if needed.

 

Input:

 

ASCII input may be either one or two column data with comma or tab separators. If two columns, then first column is assumed to be magnetic field. Column titles are ignored. Example, a two column file with magnetic field first column, EPR intensity second column, tab separators, no titles:

 

3320.0 1.101
3320.5-0.667
3321.01.223
(etc...) 

 

Bruker

Bruker ESP-300 spectrometer (with the ESP-1600 or newer data system) format data and parameter files. The program expects Motorola byte sequence files so that no operation is required in between the Bruker and PC systems. Repeat, no byte order switching is necessary. Enter the name of the data file and the program will also attempt to open the appropriate parameter file. The default Bruker parameters are used when no other specification is found in the parameter file, as on the ESP-1600 system. You may include or omit the .SPC extension.

 

Group

NIEHS exclusive format grouping all non-null pages and display information, layout information, plotting information into one file. This is a save session action with the ability to name each session. This file size will vary. The maximum number of spectra in the group is limited by the number of pages.

 

Import/Export

These files are in the binary format, with the names clipfile.1, clipfile.2,... clipfile.99 and are stored in a single directory \lab\eprdata on the hard disk.

 

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Default File Extensions

Most computer software identifies the expected format of a data file by the filename extension, usually a three character sequence after a period. For instance, Microsoft Word expects that a file whose name ends with the extension ".doc" is a Word document file. The NIEHS EPR software is evolving to use these extensions:

 

File ExtensionDescription
.lmbNIEHS binary format experimental spectrum
.simNIEHS binary format simulated spectrum
.expASCII(text) experimental spectrum
.datASCII simulated spectrum
.tunASCII TUNE input parameters
.outASCII optimization result simulation parameters
.eprASCII printout file of TUNE results
.sdxBinary Winsim simulation parameter storage, Windows only
.sdfBinary Simepr simulation parameter storage, DOS only
.spcBruker binary spectrum data format
.parBruker ASCII spectrum parameters format

 

References

  • "Simulation of Multiple Isotropic Spin Trap EPR Spectra", D.R. Duling. Journal of Magnetic Resonance, Series B 104, 105-110 (1994).
  • "Application of Fast Fourier Transforms to EPR Spectra of Free Radicals in Solution", W.R. Dunham and J.A. Fee. Journal of Magnetic Resonance, 40, 351-359 (1980).
  • "Simulation of Electron Spin Resonance Spectra By Fast Fourier Transform", J.C. Evans, P.H. Morgan, and R.H. Renaud. Analytica Chemica Acta, 103, 175-187 (1978).
  • "Fourier Transform Analysis of Hyperfine Structure in ESR", R.H. Silsbee. Journal of Chemical Physics, 44-3, 1710-1714 (1966).
  • "Correlation Analysis of ESR Spectra on a Small Computer", A.G. Motton and J. Schreiber. Journal of Magnetic Resonance, 67, 42-54 (1986).
  • "Proton Coupling Constant Extraction", A.G. Motten, D.R. Duling and J. Schreiber. Journal of Magnetic Resonance, 71, 34-41 (1987).
  • "Generation and Evaluation of Isotropic ESR Spectrum Simulations", D.R. Duling, A.G. Motten, and R.P. Mason. Journal of Magnetic Resonance, 77, 504-511 (1988).
  • "Numerical Recipes in C", W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T.Vetterling. Cambridge University Press, 1989.

 

CORRESPONDENCE

Ronald P. Mason, Ph.D.
Principal Investigator
P.O. Box 12233, Mail Drop F0-01
Research Triangle Park, North Carolina 27709
Tel (919) 541-3910
Fax (919) 541-1043
mason4@niehs.nih.gov

 

(c) P.E.S.T./NIEHS

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