spinsolveproc 0.2.0

Python library to process Spinsolve NMR experiments.

Spinsolveproc

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

• GitHub repo: https://github.com/rserial/spinsolveproc.git

• 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.