RACCOON II - NMR Spectrum Simulation

RACCOON (Really Awesome Computer Calculation of Observed NMR Spectra) is a DOS computer program for calculating NMR spectra of up to 7 spin 1/2 coupled nuclei as well as 7 additional singlets. The spectra and associated data can be printed on common dot matrix and laser printers. Spectra can be printed with or without integration, peak pick, noise, or ppm (Hz) scales. EPS and HPGL files can be produced for incorporation into word processing files, and drawing files can be produced for further manipulation and annotation by the chemical structure drawing program PLT. The program is intended to be quick to use, and all commands are more or less self documenting. RACCOON is free Shareware.

RACCOON was written by Paul Schatz, and extensively revised and upgraded by Hans J. Reich, both at the Department of Chemistry, University of Wisconsin, Madison. A windows version with many advanced capabilities is available: see WINDNMR or contact Hans J. Reich .

Downloading RACCOON II

The file RACCZIP.EXE is a self-extracting zip file. Place it in a directory by itself, and run it.
The following files are required:
   XYZ.FNT (one or more of these printer drivers)
       9-Pin Dot Matrix            EPSFX9.FNT
       Citizen 9-Pin               Citizen9.FNT
       24-Pin Dot Matrix           EPSLQ24.FNT
       PostScript                  PS.FNT
       PostScript EPS File         PS.FNT
       PostScript EPS-TIFF File    PSTIFF.FNT
       HP LaserJet Math Cartridge  HPMATHJ.FNT
       HP LaserJet II              HPII.FNT
       HP LaserJet III             HPIIIPCL.FNT
       HP DeskJet                  HPDSKJET.FNT
       HP Plotter 7470A            HPPLOT.FNT
       HPGL File                   HPPLOT.FNT
       Watanabe Plotter            WATANPLT.FNT

Setting up RACCOON

To set up RACCOON, first make an appropriate directory on your hard disk, and copy RACCOON.EXE, RACCOON.GPH, RACCOON.SYS and as many of the FNT files as you will need for your setup from the distribution file:

   C:\NMRCALC> COPY a:HPII.FNT    (if you have a LaserJet Series II or
       IIP printer).



RACCOON will first load the required files, and place you into the DATA ENTRY menu.

---------------------------------Data Entry-------------------------------

The first item of the DATA ENTRY screen is the spectrum title. If you
wish to read an NMR data file, type "read",<enter> as the title, followed
by the filename, <Enter>.  You can also read a data file with <ctrl-F3> in

For the remaining items in the DATA ENTRY screen you can type new
parameters, or accept the default values by pressing <Enter>.  The
following keys are active:

     <CursorUp>        moves to the previous entry
     <CursorDown>      moves to the next entry
     <CursorLeft>      moves to the left entry (shifts and coupling constants)
     <CursorRight>     moves to the right entry (shifts and coupling constants)
     <ESC>             Start a calculation with the current parameters
     <Q>               exits RACCOON

The Maximum and Minimum Chemical Shift parameters determine the range of
frequencies that will be calculated.  No peaks outside this range can be
shown on the screen or plotted.  Couplings to nuclei outside the range will
be properly calculated for nuclei in the range.

In addition to the shifts and couplings for seven nuclei, the Data Entry 
Screen also allows the addition of up to seven singlets, for
each the integration and the peak width can be specified.  This allows
realistic simulations of spectra with OH signals, or methyl group singlets
(these otherwise use 3 of the available 7 spins) or impurities.

The simulation uses only 630 data points, and so cannot give realistic
spectra for spectral width of much greater than 500 Hz, which is plenty at
60 MHz, but only 1-2 ppm at 200-500 MHz.  

------------------------------Spectrum Options---------------------------

The SPECTRUM OPTIONS screen appears when you either press <ESC> or run
off the bottom of the coupling constants.  Here you can set a variety of
options for presentation of the spectrum by using various function and
other keys.

Expansions of the calculated spectrum can be done in two ways (toggle
with the <alt-F2> key):

     (1)  By setting the Center of the spectrum, and the Hz/cm.
     (2)  By setting the Start and End chemical shift of the expansion.

Displaying the Spectrum on the Screen, Peak Picking

When in the SPECTRUM OPTIONS menu, press:

     <F4> or <Enter>  to see the spectrum that has been calculated
                (DISPLAY SPECTRUM)

With the spectrum on the screen, you can move the cursor from peak to
peak with <CursLeft> and <CursRight>, select peak pick with <CursUp>, or
cancel a peak pick with <CursDown>.  You can also select all peaks with
<PgUp> or deselect all peaks with <PgDn>.  You can also turn integration
on and off with <F5> or change noise with <alt-F5>.

Many of the same commands available in the SPECTRUM OPTIONS menu are
also available in the DISPLAY SPECTRUM menu.  Toggle between the two
with <Enter> or <F4>.

------------------Printing or Plotting a Spectrum------------------------

If you are doing this for the first time, you will need to set up the
printer, as follows:

     <F10>    to go to the PRINTER SETUP menu from the SPECTRUM OPTIONS menu
     <F1> to get a list of available printer drivers (the ones you copied
              into the RACCOON directory will be highlighted).
     <A>-<M>  select one of the printers
     <F5>     select LPT1 or LPT2

You may also select a number of other options at this point (<F3> to
select landscape or portrait orientation, <F5> to turn integration on and
off, <alt-F5> to select noise level, <F9> or <TAB> to change the style
of the plot.  When done,

     <Enter> or <F10>          Exit the PRINTER SETUP menu

In the SPECTRUM OPTIONS menu, press <F1> to see a Plot/Print preview, and
then <F1> again to begin the plot.  You can skip the preview with <alt-

----------------Printing or Plotting the Spectral Data--------------------

Press <F6> to print the data, or <alt-F6> to print the data and the line
positions and intensities.

--------------------RACCOON Configuration File----------------------------

On startup, RACCOON loads a Configuration file called RACCOON.SYS which
contains setup information (this file is automatically updated whenever
ypu select a new printer).  You can prepare a new configuration file
which will store the current settings by typing <Y> in the SPECTRUM OPTIONS

------------------------Making a PLT File--------------------------------

Press <F3> to produce a PLT drawing file.  This allows additional 
manipulation of the spectrum.  For example, identifying chemical structures
or text material explaining features of the spectrum can be added. (Under 
some conditions the PLT file may be too large to load fully into the PLT
Hans J. Reich

Last change: Nov 21, 2001