Skip to main content

Deconvolute overlapping NMR peaks

Project description

Peakipy - NMR peak integration/deconvolution using python


peakipy documentation


Simple deconvolution of NMR peaks for extraction of intensities. Provided an NMRPipe format spectrum (2D or Pseudo 3D) and a peak list (NMRPipe, Sparky or Analysis2), overlapped peaks are automatically/interactively clustered and groups of overlapped peaks are fitted together using Gaussian, Lorentzian or Pseudo-Voigt (Gaussian + Lorentzian) lineshape.


The easiest way to install peakipy is with poetry...

git clone
cd peakipy; poetry install

If you don't have poetry please refer to the poetry documentation for more details

At this point the package should be installed and the main scripts (peakipy read, peakipy edit, peakipy fit and peakipy check) should have been added to your path.


  1. Peak list (NMRPipe, Analysis v2.4, Sparky)
  2. NMRPipe frequency domain dataset (2D or Pseudo 3D)

There are four main commands:

  1. peakipy read converts your peak list and selects clusters of peaks.
  2. peakipy edit is used to check and adjust fit parameters interactively (i.e clusters and mask radii) if initial clustering is not satisfactory.
  3. peakipy fit fits clusters of peaks.
  4. peakipy check is used to check individual fits or groups of fits and make plots.

You can use the -h or --help flags for instructions on how to run the programs (e.g. peakipy read -h)


  1. Pandas DataFrame containing fitted intensities/linewidths/centers etc.
  1. If --plot=<path> option selected the first plane of each fit will be plotted in with the files named according to the cluster ID (clustid) of the fit. Adding --show option calls on each fit so you can see what it looks like. However, using peakipy check should be preferable since plotting the fits during fitting slows down the process a lot.

  2. To plot fits for all planes or interactively check them you can run peakipy check

peakipy check fits.csv test.ft2 --dims=0,1,2 --clusters=1,10,20 --show --outname=plot.pdf

Will plot clusters 1,10 and 20 showing each plane in an interactive matplotlib window and save the plots to a multipage pdf called plot.pdf. Calling peakipy check with the --first flag results in only the first plane of each fit being plotted.

Run peakipy check -h for more options.

You can explore the output data conveniently with pandas.

In [1]: import pandas as pd

In [2]: import matplotlib.pyplot as plt

In [3]: data = pd.read_csv("fits.csv")

In [4]: groups = data.groupby("assignment")

In [5]: for ind, group in groups:
   ...:     plt.errorbar(group.vclist,group.amp,yerr=group.amp_err,fmt="o",label=group.assignment.iloc[0])
   ...:     plt.legend()

Pseudo-Voigt model


Where Gaussian lineshape is


And Lorentzian is


The fit minimises the residuals of the functions in each dimension


Fraction parameter is fraction of Lorentzian lineshape.

The linewidth for the G lineshape is


The linewidth for PV and L lineshapes is


Test data

Download from git repo. To test the program for yourself cd into the test directory . I wrote some tests for the code itself which should be run from the top directory like so python test/

Comparison with NMRPipe

A sanity check... Peak intensities were fit using the nlinLS program from NMRPipe and compared with the output from peakipy for the same dataset.

NMRPipe vs peakipy

Homage to FuDA

If you would rather use FuDA then try running peakipy read with the --fuda flag to create a FuDA parameter file (params.fuda) and peak list (peaks.fuda). This should hopefully save you some time on configuration.


Thanks to Jonathan Helmus for writing the wonderful nmrglue package. The lmfit team for their awesome work. bokeh and matplotlib for beautiful plotting. scikit-image!

My colleagues, Rui Huang, Alex Conicella, Enrico Rennella, Rob Harkness and Tae Hun Kim for their extremely helpful input.

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

peakipy-1.1.3.tar.gz (60.9 kB view hashes)

Uploaded source

Built Distribution

peakipy-1.1.3-py3-none-any.whl (63.4 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page