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
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.
Install Spinsolveproc from this repo.
pip install git+https://github.com/rserial/spinsolveproc.git
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).
See examples
This package was created with Cookiecutter and the fedejaure/cookiecutter-modern-pypackage project template.