# 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
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"description": "\n# Spinsolveproc\n\n\n<div align=\"center\">\n\n[](https://pypi.python.org/pypi/spinsolveproc)\n[](https://pypi.python.org/pypi/spinsolveproc)\n[](https://github.com/rserial/spinsolveproc/actions?workflow=tests)\n[](https://codecov.io/gh/rserial/spinsolveproc)\n[](https://spinsolveproc.readthedocs.io/)\n[](https://pypi.python.org/pypi/spinsolveproc)\n\n[](https://github.com/psf/black)\n[](https://github.com/pre-commit/pre-commit)\n[](https://www.contributor-covenant.org/version/2/1/code_of_conduct/)\n\n</div>\n\n\nPython library to process Spinsolve NMR experiments. The library can recognise both standard and expert softward files.\n\n* GitHub repo: <https://github.com/rserial/spinsolveproc.git>\n<!-- * Documentation: <https://spinsolveproc.readthedocs.io> -->\n* Free software: GNU General Public License v3\n\n## Features\n\nThe library currently supports the following NMR experiments:\n\n- **Proton**: Computes FID spectra and exports the processed data to `./processed data`.\n- **T2**: Detects peaks in the spectra and calculates the T2 decay for each peak. The data is exported to `./processed data`.\n- **T2Bulk**: Constructs a T2 decay array and performs monoexponential fitting. The resulting data is exported to `./processed data`.\n- **T1**: Detects peaks in the spectra and calculates the T1 decay for each peak. The data is exported to `./processed data`.\n- **T1IRT2**: Process experiment and saves 2d array to `./processed data`.\n- **PGSTE**: Construct a signal decay due to diffusion and performs a multiexponential fitting. The resulting data is exported to `./processed data`.\n- **Reaction Monitoring**: *Currently not supported.*\n\n## Quickstart\nInstall Spinsolveproc from this repo.\n\n```\npip install git+https://github.com/rserial/spinsolveproc.git\n```\n\n## Usage from console\n\n```\nspinsolveproc process_exp [dir] [options]\n```\n- dir: The parent directory containing all experiment directories.\n\n- options:\n - `--all`: Process all experiments in the directory.\n - `experiment_name`: Specify the experiment name (`Proton`, `T2`, `T2Bulk`,`T1`, `T1IRT2`).\n\n## Usage from Jupyter notebooks\n\nSee [examples](./examples/)\n\n## Credits\n\nThis package was created with [Cookiecutter][cookiecutter] and the [fedejaure/cookiecutter-modern-pypackage][cookiecutter-modern-pypackage] project template.\n\n[cookiecutter]: https://github.com/cookiecutter/cookiecutter\n[cookiecutter-modern-pypackage]: https://github.com/fedejaure/cookiecutter-modern-pypackage\n\n",
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