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From: kirste@methan.chemie.fu-berlin.de (Burkhard Kirste)
Newsgroups: comp.archives
Subject: [sci.chem...] EPR (ESR) software
Keywords: spectrum simulation, manipulation
Message-ID: <1991Mar6.011742.14149@ox.com>
Date: 6 Mar 91 01:17:42 GMT
References: <SJRO8MF@methan.chemie.fu-berlin.de>
Sender: emv@ox.com (Edward Vielmetti)
Reply-To: kirste@methan.chemie.fu-berlin.de (Burkhard Kirste)
Followup-To: sci.chem,fub.net.methan
Organization: Free University of Berlin, Organic Chemistry
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Approved: emv@ox.com (Edward Vielmetti)
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Archive-name: sci/chem/epr/1991-03-05
Archive-directory: methan.chemie.fu-berlin.de:/pub/science/epr/ [130.133.2.81]
Original-posting-by: kirste@methan.chemie.fu-berlin.de (Burkhard Kirste)
Original-subject: EPR (ESR) software
Reposted-by: emv@ox.com (Edward Vielmetti)

Software for EPR/ENDOR spectroscopy (Electron Spin Resonance)
is available by anonymous ftp WITHIN EUROPE from:

methan.chemie.fu-berlin.de    (130.133.2.81)

directory: pub/science/epr

see the README file.

(C) Copyright:

Dr. Burkhard Kirste, Institut fuer Organische Chemie,
Freie Universitaet Berlin, Takustrasse 3,
D-1000 Berlin 33, Germany

E-Mail: kirste@kristall.chemie.fu-berlin.dbp.de
        kirste@methan.chemie.fu-berlin.de

The programs may freely be used and distributed by the scientific
community, provided that the copyright notice is not removed.
The programs may also be modified to meet personal requirements.
The programs may not be sold or used commercially.
There is no warranty whatsoever, regarding proper function of the
programs, errors, or any damage they might cause; i.e., the user
takes full responsibility.

Current programming is done in C. The programs have been compiled
with Turbo C (TC 2.0 on IBM-PC/AT and Atari ST) and UNIX C.
Most of them have been in use for years, there are occasional
updates.

The distribution contains the FULL SOURCE CODE. Most of it is in C,
for program VIEW there is also an old Turbo Pascal version.
Also included is (mostly old) Fortran 77 code of several programs;
this is no longer supported. Binaries for IBM-PC/AT are provided
(subdirectory PC). An arithmetic coprocessor is strongly
recommended and mandatory for some of the programs
(data, eprftsm, hffits, polft, polyn).

Unfortunately there is not much documentation, except for eprft.doc.

CONTENTS

data            analysis of EPR and ENDOR spectra
eprft           simulation and least-squares fit of isotropic EPR spectra
eprftsm         fit of EPR spectra: Monte Carlo, Simplex, Marquardt
hffit           fit of isotropic EPR spectra with Mi-dependent linewidths
hffit2          fit of isotropic EPR spectra with arbitrary linewidths
manip           manipulation of spectral data files
polft           fit of EPR powder spectra (constant linewidths)
polyn           simulation of EPR powder spectra
view            display spectra (IBM PC/AT only)

Data formats: binary (16-bit integers) or ASCII (-32768..32767),
  amongst others; only y-values are to be provided.
- BKi
-- 
  |~|   Freie Universitaet Berlin, Institut fuer Organische Chemie
  / \   Burkhard Kirste    kirste@kristall.chemie.fu-berlin.dbp.de
 /FUB\  Takustrasse 3, D-1000 Berlin 33      UUCP: kirste@fub.uucp
 `---'  Telefon: (030)838-6484              Telefax: (030)838-5163