https://github.com/jjhelmus/nmrglue

A module for working with NMR data in Python
https://github.com/jjhelmus/nmrglue

Last synced: about 1 month ago
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A module for working with NMR data in Python

• Host: GitHub
• URL: https://github.com/jjhelmus/nmrglue
• Owner: jjhelmus
• License: bsd-3-clause
• Created: 2012-03-15T20:39:00.000Z (over 12 years ago)
• Default Branch: master
• Last Pushed: 2024-02-07T05:49:05.000Z (5 months ago)
• Last Synced: 2024-03-15T10:22:37.956Z (3 months ago)
• Language: Python
• Homepage:
• Size: 19.3 MB
• Stars: 195
• Watchers: 33
• Forks: 84
• Open Issues: 27
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.md
  • License: LICENSE.txt

Lists

• awesome-python-chemistry - nmrglue - A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data. (General Chemistry)
• awesome-chemistry-nmr-nuclear-magnetic-resonance - nmrglue - A module for working with NMR data in Python, [Tutorial](https://nmrglue.readthedocs.io/en/latest/tutorial.html). (NMR GitHub Projects used link)
• awesome-python-chemistry - nmrglue - A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data. (General Chemistry)

README

        
=======

nmrglue

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What is nmrglue?

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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, analyzing, and inspecting NMR data.

Important Links

---------------

* Landing page: http://www.nmrglue.com

* Documentation: http://nmrglue.readthedocs.org/en/latest/index.html

* Examples: http://nmrglue.readthedocs.org/en/latest/examples/index.html

* Mailing List: https://groups.google.com/forum/#!forum/nmrglue-discuss

* Source code: https://github.com/jjhelmus/nmrglue

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 analyze 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.