nmrlib

A collection of classes to facilitate working with NMR data, based mostly on nmrglue.

Plotting Data

Data in Bruker or SPARKY format can be plotted with matplotlib/HoloViews to yield contour plots with one 'object' per contour line. This makes it easy to prepare spectra for publication in Illustrator or InkScape.

import holoviews as hv
from holoviews import opts
hv.extension('matplotlib')
import nmrlib as nl

pdir = "/path/to/data/pdata/1/"
rdir = "/path/to/data/"

data = nl.BrukerData(pdir, rdir)
plot = hv.Path(data.get_contours(), vdims = 'level', label = 'My Spectrum')

plot.opts(invert_xaxis = True, invert_yaxis = True,
          data_aspect = 1, # responsive = True, can be used with hv's bokeh backend 
          xlabel='¹³C (ppm)', ylabel='¹³C (ppm)',
          xlim = (0, 200), ylim = (0, 200),
          color = 'Black', show_legend = True
          )

hv.save(plot, 'my_spectrum.svg')