PEST General Information


Introduction

The NIEHS has produced software for Electron Paramagnetic Resonance analysis since 1983. Originally, programs were written for the HP technical workstation that Varian supplied with their last spectrometers, but current programs are written for the IBM DOS, MS-Windows, and various UNIX workstation formats. This software is provided free to the EPR research community with the understanding that any resulting report either internally or externally distributed explicitly aknowledge this contribution.


Distribution

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




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

Program	       DOS   Win-3.1   Win-95   Win-NT   UNIX(#)
----------------------------------------------------------
SCAN            Y        Y        Y        N        N
ER200           Y        N        N        N        N
EPR             Y        Y        Y        Y       (*)
SIMEPR          Y        Y        Y        Y       (*)
FTEPR           Y        Y        Y        Y       (*)
WinSIM          N       ($)       Y        Y       (**)
AUTOCOR         Y        Y        Y        Y        Y
TUNE            Y        Y        Y        Y        Y
FCON            Y        Y        Y        Y        Y
FREP            Y        Y        Y        Y        Y
POWFIT         (@)       Y        Y        Y        Y

#   IRIX, DEC OSF/1, Linux
$   Requires Win32s libraries.  Support is limited.
*   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.






Simple DOS, OS/2, Win 95, Win NT Installation

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

Special note
If you do not have a math coprocessor 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.
100.0			scan range in gauss, required.
3300.0			field center in gauss, required.
256			number of data points, required.
122.45			Spectrum data values, repeated for each data point
120.13
121.25
( etc... )

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
3321.0		1.223
(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 harddisk.





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:

	.lmb	NIEHS binary format experimental spectrum
	.sim	NIEHS binary format simulated spectrum
	.exp	ASCII(text) experimental spectrum
	.dat	ASCII simulated spectrum
	.tun	ASCII TUNE input parameters
	.out	ASCII optimization result simulation parameters
	.epr	ASCII printout file of TUNE results
	.sdx	Binary Winsim simulation parameter storage, Windows only
	.sdf	Binary Simepr simulation parameter storage, DOS only
	.spc	Bruker binary spectrum data format
	.par	Bruker 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 

David R. Duling
NIEHS
PO Box 12233
Research Triangle Park, NC  27709
USA

Telephone	919-541-3381
FAX		919-541-7880
e-mail		duling@niehs.nih.gov
WWW		http://alfred.niehs.nih.gov/LMB

(c) David R Duling  ( Information Systems & Networks )

Translation to HTML in progress. DRD. Feb, 1996