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1D NMR Simulator |
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This program simulates a 1D NMR spectrum is isotropic (liquid) media.
The program runs interactively, asking the user for a spin system and
spectral parameters. There is a supplied spin system file (demo3.sys)
which is readable/editable ASCII that can be used for input. The
program outputs its generated spectrum in ASCII also (spec.asc) and
attempts to produce a plot on screen using Gnuplot using the
generated loadfile (spec.gnu). The program output and generated
spectrum resulting from default input parameters is shown
below.
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GAMMA Demo Program 3
Here's The System Your Using:
System : antamanide
Spin : 0 1 2 3 4 5 6
Isotope : 1H 1H 1H 1H 1H 1H 1H
Momentum : 1/2 1/2 1/2 1/2 1/2 1/2 1/2
Shifts : -417.00 366.00 576.00 78.00 -66.00 -162.00 276.00
PPM : -1.04 0.92 1.44 0.20 -0.17 -0.41 0.69
J Values
Spin 0 : 10.88 -0.56 6.42 12.97 -13.10 8.81
Spin 1 : 0.00 -0.56 -0.02 7.34 -11.91
Spin 2 : 0.88 8.08 0.62 0.00
Spin 3 : -12.48 1.38 0.36
Spin 4 : 6.83 -0.41
Spin 5 : 1.46
Omega : 400.00 400.00 400.00 400.00 400.00 400.00 400.00
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Compiling Demo 3
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The executable program is generated using the gamma command at
the shell prompt. To compile the program, issue the command
(where gamma1:ssmith> is my system prompt)
gamma1:ssmith>gamma demo3.cc -o demo3
The following is the dialog one might expect from this compilation
G A M M A
(Version 3.5)
Written by Scott Smith and Tilo Levante
Dr. Scott A. Smith
National High Magnetic Field Laboratory
1800 E. Paul Dirac Drive
Tallahassee, FL, USA 32306-4005
ssmith@magnet.fsu.edu
The Compilation Is Specific To sun4
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This will produce the executable program named demo3 (set by the -o option).
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Executing Demo 3
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The executable program, demo3, can be now be run by issuing
the command demo3 in the command window. In this case the program will
ask you for information OR you must supply the information as arguments
on the command line. I'll show the latter (but try just running with demo3).
gamma1:ssmith>demo3 a.out demo3.sys 1500 1024
The output has been shown at the top of this page.
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Plotting Problems
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If you do not see the spectrum plot displayed on screen you
most likely do not have Gnuplot installed on your system. If
you do have installed Gnuplot installed, try and invoke it
directly and read in the load file "spec.gnu" to have it
displayed after the program has been run. You can also produce
a plot with any other plotting program that can read the ASCII
file of intensity values spec.asc.
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