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:
  -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',
  -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: [])