spectrochempy-nmr 0.1.3

NMR readers and tools plugin for SpectroChemPy

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 as scp.nmr.read_topspin(...) 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_topspin("path/to/1/fid")
dataset = scp.nmr.read_topspin("path/to/2rr")
dataset = scp.nmr.read_topspin("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 legacy alias scp.read_topspin(...) is kept for compatibility. TopSpin is a reader, so it is not exposed as dataset.read_topspin(...) or dataset.nmr.read_topspin(...).

Development

python -m pytest tests/ -v