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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
<maintainer type="project">
<email>sci-chemistry@gentoo.org</email>
<name>Gentoo Chemistry Project</name>
</maintainer>
<longdescription>
Nmrglue has the ability to read, write and convert between a number of NMR file
formats including Agilent/Varian, Bruker, NMRPipe, Sparky, SIMPSON, Rowland NMR
Toolkit files. The files, which are represented in Python as dictionaries of
spectral parameters and NumPy ndarray objects, can be easily examined, modified
and processed as desired.
Nmrglue provides a number of functions for processing NMR data such as
apodization, spectral shifting, Fourier and other transformations, baseline
smoothing and flattening, and linear prediction modeling and extrapolation.
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.
</longdescription>
<upstream>
<remote-id type="github">jjhelmus/nmrglue</remote-id>
</upstream>
</pkgmetadata>
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