nmrglue-ng
Read, write, convert, process, and analyse NMR data in Python. nmrglue-ng is an independent continuation of nmrglue, originally developed by Jonathan J. Helmus and contributors.
Quick start
Install the nmrglue-ng distribution in a Python 3.10+ environment:
python -m pip install nmrglue-ng
The Python import remains nmrglue. For example, read an NMRPipe FID:
Download the sample FID and save it beside your script.
import nmrglue as ng
dic, data = ng.pipe.read("synthetic_1d_time.fid")The reader returns a dictionary of NMRPipe header values and a NumPy array. Use separate environments for the historical nmrglue distribution and nmrglue-ng, since both install the same Python package. The installation guide covers uv, pip, and Conda.
What nmrglue-ng adds
Structured results for interoperability. The optional nmrglue.interop API exposes data, calibrated axes, metadata, and diagnostics for supported profiles. The first published profile reads processed Bruker/TopSpin 1D spectra. Existing format readers continue to return (dic, data). Interop is still in development, and coverage varies by format and profile. To help prioritize the remaining profiles, open a GitHub issue describing your format, data type, and workflow.
Corrections to scientific workflows. Releases include fixes for the endpoints of descending processed JCAMP-DX axes and for scaling noise estimates in 1D and multidimensional integration.
Runnable examples and maintained distributions. Follow downloadable notebooks with reproducible example data and install releases from PyPI or the spectrocat Conda channel.
Documentation
Getting started walks through reading, processing, and plotting a first spectrum.
API reference covers the format readers, processing, analysis, and interop interfaces.
Release notes describe changes by release. See the development documentation for unreleased features.
Contributor guide covers reporting issues, running tests, and contributing fixes.
Citation and license
Please cite the original nmrglue paper where appropriate:
Jonathan J. Helmus and Christopher P. Jaroniec, Nmrglue: an open source Python package for the analysis of multidimensional NMR data, Journal of Biomolecular NMR 55, 355–367 (2013). doi:10.1007/s10858-013-9718-x.
nmrglue-ng retains the original Git history and is distributed under the BSD 3-Clause License.
1 maintainer
Metadata
1 maintainer
Release files for nmrglue-ng 1.2.3
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Total release size: 74.7 MB
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