spectrochempy-nmr

NMR plugin for SpectroChemPy.

This package is the home for NMR-specific readers and tools that are useful in SpectroChemPy but should not live in the core package. It currently contributes the Bruker TopSpin reader, exposed through scp.nmr.read(...) and registered under the reader name topspin.

Future NMR readers or processing helpers can be added here without creating a new plugin package for each vendor format.

Installation

pip install spectrochempy[nmr]

For development inside the SpectroChemPy repository:

pip install -e .
pip install -e plugins/spectrochempy-nmr

Usage

import spectrochempy as scp

dataset = scp.nmr.read("path/to/1/fid")
dataset = scp.nmr.read("path/to/2rr")
dataset = scp.nmr.read("path/to/experiment", expno=1, procno=1)

The NMR ppm/frequency unit context is also provided by this plugin:

from spectrochempy_nmr.units import set_nmr_context

set_nmr_context(104.3 * scp.ur.MHz)

The compatibility aliases scp.nmr.read_topspin(...) and scp.read_topspin(...) are kept for historical usage. TopSpin is a reader, so it is not exposed as dataset.read_topspin(...) or dataset.nmr.read_topspin(...).

Development

python -m pytest tests/ -v

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (0.1.10)

2 maintainers

PyPI data
Data sourced directly from PyPI's database.
Avatar for atravert from gravatar.com atravert Avatar for fernandezc from gravatar.com fernandezc

Requires

Python >=3.11

Provides Extra

hypercomplex

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