Spinsolveproc

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Python library to process Spinsolve NMR experiments. The library can recognise both standard and expert softward files.

  • Free software: GNU General Public License v3

Features

The library currently supports the following NMR experiments:

  • Proton: Computes FID spectra and exports the processed data to ./processed data.

  • T2: Detects peaks in the spectra and calculates the T2 decay for each peak. The data is exported to ./processed data.

  • T2Bulk: Constructs a T2 decay array and performs monoexponential fitting. The resulting data is exported to ./processed data.

  • T1: Detects peaks in the spectra and calculates the T1 decay for each peak. The data is exported to ./processed data.

  • T1IRT2: Process experiment and saves 2d array to ./processed data.

  • PGSTE: Construct a signal decay due to diffusion and performs a multiexponential fitting. The resulting data is exported to ./processed data.

  • Reaction Monitoring: Currently not supported.

Quickstart

Install Spinsolveproc from this repo.

pip install git+https://github.com/rserial/spinsolveproc.git

Usage from console

spinsolveproc process_exp [dir] [options]

  • dir: The parent directory containing all experiment directories.

  • options:

    • --all: Process all experiments in the directory.

    • experiment_name: Specify the experiment name (Proton, T2, T2Bulk,T1, T1IRT2).

Usage from Jupyter notebooks

See examples

Credits

This package was created with Cookiecutter and the fedejaure/cookiecutter-modern-pypackage project template.