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Project Description

What is nmrglue?

nmrglue is a module for working with NMR data in Python. When used with the numpy, scipy, and matplotlib packages nmrglue provides a robust interpreted environment for processing, analysing, and inspecting NMR data.

What can nmrglue do?

nmrglue has the ability to read, write and convert between a number of common NMR file formats including Varian, Bruker, NMRPipe, and Sparky files. The files, which are represented in python as dictionaries of spectral parameters and Numpy array objects, can be easily examined, modified and processed as desired.

nmrglue provides a number of common functions for processing NMR data such as apodization, spectral shifting, Fourier and other transformations, baseline smoothing and flattening, and linear prediction. In addition new processing schemes can be implemented easily using the nmrglue provided functions and the multitude of numerical routines provided by the Numpy and Scipy packages.

When used in conjunction with the matplotlib (or other) python plotting library nmrglue can be used to create publication quality figures of NMR spectrum or examine data interactively.

nmrglue can be used to analysis NMR data, with routines to perform peak picking, multidimensional lineshape fitting (peak fitting), and peak integration. New analysis methods can be rapidly developed and tested in Python or by integrating Fortran and C/C++ code.

To get started, see our online documentation: http://nmrglue.readthedocs.org/en/latest/index.html

Citing nmrglue

If you find nmrglue useful in your research please cite the package as:

J.J. Helmus, C.P. Jaroniec, Nmrglue: An open source Python package for the analysis of multidimensional NMR data, J. Biomol. NMR 2013, 55, 355-367, http://dx.doi.org/10.1007/s10858-013-9718-x.

Release History

Release History

0.5

This version

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TODO: Figure out how to actually get changelog content.

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0.4

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0.3

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TODO: Figure out how to actually get changelog content.

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0.2

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TODO: Figure out how to actually get changelog content.

Changelog content for this version goes here.

Donec et mollis dolor. Praesent et diam eget libero egestas mattis sit amet vitae augue. Nam tincidunt congue enim, ut porta lorem lacinia consectetur. Donec ut libero sed arcu vehicula ultricies a non tortor. Lorem ipsum dolor sit amet, consectetur adipiscing elit.

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Download Files

Download Files

TODO: Brief introduction on what you do with files - including link to relevant help section.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
nmrglue-0.5.exe (406.9 kB) Copy SHA256 Checksum SHA256 any Windows Installer Jan 13, 2015
nmrglue-0.5.tar.gz (142.6 kB) Copy SHA256 Checksum SHA256 Source Jan 13, 2015

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