Read Me

README to bruread-nmr
Document revision date: 2021-10-30.
===================================



NAME

bruread-nmr - a program to access NMR data in Bruker XWIN-NMR format.



SYNOPSIS

bruread-nmr [-h] [-v] [-r | -i | -f ] -u [-g path/to/gnuplot] [-o path/to/outfile] filename"



DESCRIPTION

'bruread-nmr' is a simple program to access and display NMR data
in the Bruker XWIN-NMR format (used by Bruker Analytik GmbH).

(... if you are not working with NMR spectroscopy, if you are neither
chemist nor physicist, then this program is probably not for you ;-)

This software is basically "just" an NMR spectrum viewer. It reads the
data file and displays it using 'gnuplot'. You can choose to display
either the real or the imaginary part of the spectrum, or the FID.

This is actually all there is - i.e. no peak detection, no integration,
no sophisticated menu etc. are provided (but feel free to add this
yourself ... you have the source code ;-)

Please note that the author is not an NMR expert either. I'm trained in
analytical chemistry, in particular mass spectrometry but not so much 
in in nuclear magnetic resonance, so you do _not_ want to ask me to 
interpret your NMR data ;-)



OPTIONS

    -h       shows a short Help screen.
    -v       verbose mode (but not really used yet)

    -r       show real part of spectrum (default)
    -i       show imaginary part of spectrum
    -f       show free induction decay

    -u       show untransformed spectrum (positive and negative x axis)
    -o file  write decoded spectrum list to 'file'

    -g       path/to/[p]gnuplot (if not in your current PATH)\n\n";

    Notes:

    - All other arguments pased to the program are files to read from
      (but only the first file will be read).

    - All keycodes and options are case sensitive.



EXIT CODE

    0 program execution was successful,
    1 no file was specified, or wrong option used
    3 problem communicating with gnuplot
    4 internal error



LICENSE

This program and its documentation are Copyright (c) 2003...2021 by Joerg Hau.

This program is free software; you can redistribute it and/or modify it
under the terms of version 2 of the GNU General Public License as published
by the Free Software Foundation. See the file LICENSE for details.

If you use this program (or any part of it) in another application, note
that the resulting application becomes also GPL. In other words, GPL is a
"contaminating" license.

This program is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License (file
LICENSE) for more details.



OBTAINING THE PROGRAM

The latest version can be obtained from the project page on sourceforge.net:

    http://bruread.sourceforge.net/



FILES

	README		        The file you are just reading.
	LICENSE		        The license (GPL).
	src/bruread-nmr.c   The source code.

To install, just copy the corresponding executable file to any location
you desire and invoke it by typing its name. The program is a command-line
utility, so it needs a terminal window. The executable for MS-OS runs in
a "DOS window" under MS-Windows.

If you want/need to recompile: This is a single file, so I did not provide a
Makefile. This is "pure C", so it should compile on any platform. Make sure
you optimize for speed as far as you can, it may give you a factor of three
in speed!

Under Unix/Linux with gcc installed, run something like

    gcc -O3 -lreadline -Wall -o bruread-nmr bruread-nmr.c

See the information section at the beginning of the source code for more
details.



HISTORY

This software was originally written "just for fun" by examining the
structure of Bruker's data files. Additional help and information about
different parameters came from the source code of Uwe Seimet's XNMR
software (http://www.seimet.de/simulation_english.html), and from the
colleagues in the NMR group at my workplace - Thank You!

In particular, no official documentation about the Bruker NMR data format
was available or used, so it is possible that this software does not
read _all_ the parameters that may be used by Bruker: Please take note
of the disclaimer in the section 'LICENSE' above.


BUGS

If you find any bugs or observe some "behaviour" that is not mentioned in 
the manual, please file a bug report via the sourceforge.net project page.

If possible, submit not only a bug report but also a bug fix ;-),


AUTHOR

	Dr Jörg Hau, PMP
	Route du Marchairuz 29
	CH-1188 St-George
	Switzerland
	code at schweizerschrauber.ch


Thank you for your interest, and ... have fun!

--eof--