Peakipy - NMR peak integration/deconvolution using python

peakipy documentation

Description

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.

Installation

I have recently switched to using uv for managing my Python versions, environments and packages. To install peakipy with uv, use either of the following:

git clone https://github.com/j-brady/peakipy.git
cd peakipy; uv sync

or

uv venv --python 3.12
source .venv/bin/activate
uv pip install peakipy

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.

Inputs

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)

Outputs

1. Pandas DataFrame containing fitted intensities/linewidths/centers etc.

,fit_prefix,assignment,amp,amp_err,center_x,center_y,sigma_x,sigma_y,fraction,clustid,plane,x_radius,y_radius,x_radius_ppm,y_radius_ppm,lineshape,fwhm_x,fwhm_y,center_x_ppm,center_y_ppm,sigma_x_ppm,sigma_y_ppm,fwhm_x_ppm,fwhm_y_ppm,fwhm_x_hz,fwhm_y_hz
0,_None_,None,291803398.52980924,5502183.185104156,158.44747896487527,9.264911100915297,1.1610674220702277,1.160506074898704,0.0,1,0,4.773,3.734,0.035,0.35,G,2.3221348441404555,2.321012149797408,9.336283145411077,129.6698850201278,0.008514304888101518,0.10878688239041588,0.017028609776203036,0.21757376478083176,13.628064792721176,17.645884354478063
1,_None_,None,197443035.67109975,3671708.463467884,158.44747896487527,9.264911100915297,1.1610674220702277,1.160506074898704,0.0,1,1,4.773,3.734,0.035,0.35,G,2.3221348441404555,2.321012149797408,9.336283145411077,129.6698850201278,0.008514304888101518,0.10878688239041588,0.017028609776203036,0.21757376478083176,13.628064792721176,17.645884354478063
etc...

2. If --plot=<path> option selected the first plane of each fit will be plotted in

3. 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()
   ...:     plt.show()

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/test_core.py.

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.

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.

Acknowledgements

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.