rserial/spinsolveproc

Python library to process Spinsolve 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 experiments:

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

• ✅ T2: Finds the peaks in the spectra and calculates the T2 decay associated to each peak. It exports the obtained data to ./processed data.

• ✅ T2Bulk: Constructs T2 decay array and performs a monoexponential fitting. It exports the obtained data to ./processed data.

• ✅ T1: Finds the peaks in the spectra and calculates the T1 decay associated to each peak. It exports the obtained data to ./processed data.

• ✅ T1IRT2

• ❌ Cannot process reaction monitoring experiments yet.

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.