spinsolveproc 0.2.2
Python library to process Spinsolve NMR experiments.
Requires Python: <3.13,>=3.10
Keywords: spinsolveproc


# Spinsolveproc


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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>
<!-- * Documentation: <https://spinsolveproc.readthedocs.io> -->
* 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](./examples/)

## Credits

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

[cookiecutter]: https://github.com/cookiecutter/cookiecutter
[cookiecutter-modern-pypackage]: https://github.com/fedejaure/cookiecutter-modern-pypackage