Spectra Plotting
The NMR spectrum can be plotted from the file anmr.dat. It contains the information ppm vs intensity and can be plotted with any plotting tool (e.g GNUPLOT …).
The provided nmrplot.py plotting tool uses matplotlib for plotting. Information on all possible commandline arguments is documented:
> nmrplot.py --help
__________________________________________________
| |
| NMRPLOT |
| Plotting of NMR spectral data |
| University of Bonn, MCTC |
| January 2019 |
| v 1.05 |
| F. Bohle |
|__________________________________________________|
Information on arguments:
End Endremove Startremove Start
+ + + +
+---------------+----+-------------------------------+
lower field higher field
delta /ppm
optional arguments:
-h, --help show this help message and exit
-start START, --startppm START
Start plotting from '<start>' ppm. (default: 0)
-end END, --endppm END
End plotting at '<end>' ppm. Value of end has to be
larger than value of start. (default: 11)
-startremove STARTREMOVE, --startremove STARTREMOVE
Start cutting from spectrum at '<startremove>' ppm.
(default: None)
-endremove ENDREMOVE, --endremove ENDREMOVE
End cutting from spectrum at '<endremove>' ppm. Value
of endremove has to be larger than value of
startremove. (default: None)
-title TITLE, --title TITLE
Set title of entire plot. If no title is required use
'<--title ''>'. (default: NMR-PLOT)
-lw LINEWIDTH, --linewidth LINEWIDTH
Set linewidth. (default: 0.8)
-i FILE [FILE ...], --input FILE [FILE ...]
Provide input_file(s) [max 3 files] -i input1(theory1)
input2(theory2) input3(experiment/predicition);
inputfiles format is two columns: column1 ppm ,
column2 intensity; if several files are provided the
last one will be inverted (default: None)
-l LABEL [LABEL ...], --label LABEL [LABEL ...]
Provide labels for all files provided [max 3 files] -l
label1 label2 label3, if no labels are provided,
filename is used as label (default: [])
-fontsize FONTSIZE, --fontsize FONTSIZE
Set fontsize for entire plot. (default: 15)
-keybox, --keybox Set Frame around key. (default: False)
-ontop, --ontop Plot all spectra ontop of each other. (default: False)
-stacked, --stacked Plot all spectra stacked over each other. (default:
False)
-orientation ORIENTATION [ORIENTATION ...], --orientation ORIENTATION [ORIENTATION ...]
Up (1) or down (-1). (default: [1, 1, 1, 1, 1, 1, 1,
1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
-c [ ...], --colors [ ...]
Select colors. Possible are: ['gray', 'blue', 'cyan',
'red', 'green', 'magenta', 'yellow', 'black']
(default: ['blue', 'black', 'red', 'magenta',
'green'])
-cut CUT [CUT ...], --cut CUT [CUT ...]
Cut intensity. Accepts values from 0.0 (flat line) to
1.0 (full intensity). (default: [1.0, 1.0, 1.0, 1.0,
1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0])
-o OUT, --output OUT Provide name of the output file without fileending.
(default: nmrplot)
-s SHIFT [SHIFT ...], --shift SHIFT [SHIFT ...]
Shift ppm of each inputfile separately using: --shift
float float float, e.g. --shift 10.0 0.0 -5.0, each
file needs its own value (default: [])