spinsolveproc

Python library to process Spinsolve experiments

https://github.com/rserial/spinsolveproc

Science Score: 44.0%

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CITATION.cff file
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Scientific vocabulary similarity
Low similarity (13.9%) to scientific vocabulary

Keywords

magritek nmr python relaxation-nmr spinsolve spinsolve-nmr time-domain-nmr

Last synced: 6 months ago · JSON representation ·

Repository

Python library to process Spinsolve experiments

Basic Info

Host: GitHub
Owner: rserial
License: other
Language: Python
Default Branch: main
Homepage:
Size: 113 MB

Statistics

Stars: 2
Watchers: 2
Forks: 0
Open Issues: 12
Releases: 2

Topics

magritek nmr python relaxation-nmr spinsolve spinsolve-nmr time-domain-nmr

Created almost 3 years ago · Last pushed 6 months ago

Metadata Files

Readme Changelog Contributing License Code of conduct Citation Codeowners Security

Spinsolveproc

[![PyPI - Version](https://img.shields.io/pypi/v/spinsolveproc.svg)](https://pypi.python.org/pypi/spinsolveproc) [![PyPI - Python Version](https://img.shields.io/pypi/pyversions/spinsolveproc.svg)](https://pypi.python.org/pypi/spinsolveproc) [![Tests](https://github.com/rserial/spinsolveproc/workflows/tests/badge.svg)](https://github.com/rserial/spinsolveproc/actions?workflow=tests) [![Codecov](https://codecov.io/gh/rserial/spinsolveproc/branch/main/graph/badge.svg)](https://codecov.io/gh/rserial/spinsolveproc) [![Read the Docs](https://readthedocs.org/projects/spinsolveproc/badge/)](https://spinsolveproc.readthedocs.io/) [![PyPI - License](https://img.shields.io/pypi/l/spinsolveproc.svg)](https://pypi.python.org/pypi/spinsolveproc) [![Black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black) [![pre-commit](https://img.shields.io/badge/pre--commit-enabled-brightgreen?logo=pre-commit&logoColor=white)](https://github.com/pre-commit/pre-commit) [![Contributor Covenant](https://img.shields.io/badge/Contributor%20Covenant-2.1-4baaaa.svg)](https://www.contributor-covenant.org/version/2/1/code_of_conduct/)

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.

Owner

Name: Raquel Serial
Login: rserial
Kind: user
Location: Hamburg

Repositories: 1
Profile: https://github.com/rserial

MRI scientist

Citation (CITATION.cff)

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: Spinsolveproc
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Raquel
    family-names: Serial
    alias: fedejaure
identifiers:
  - type: url
    value: >-
      https://github.com/rserial/spinsolveproc/releases/tag/v0.2.1
    description: The Software Heritage link for version 0.2.1.
repository-code: 'https://github.com/rserial/spinsolveproc'
abstract: Cookiecutter template for a modern Python package.
keywords:
  - spinsolveproc
license: MIT
version: 0.2.1

GitHub Events

Total

Create event: 61
Release event: 1
Issues event: 1
Delete event: 53
Issue comment event: 53
Push event: 147
Pull request review event: 75
Pull request event: 115

Last Year

Create event: 61
Release event: 1
Issues event: 1
Delete event: 53
Issue comment event: 53
Push event: 147
Pull request review event: 75
Pull request event: 115

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 0
Total pull requests: 29
Average time to close issues: N/A
Average time to close pull requests: about 1 month
Total issue authors: 0
Total pull request authors: 1
Average comments per issue: 0
Average comments per pull request: 0.69
Merged pull requests: 0
Bot issues: 0
Bot pull requests: 29

Past Year

Issues: 0
Pull requests: 29
Average time to close issues: N/A
Average time to close pull requests: about 1 month
Issue authors: 0
Pull request authors: 1
Average comments per issue: 0
Average comments per pull request: 0.69
Merged pull requests: 0
Bot issues: 0
Bot pull requests: 29

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Top Authors

Issue Authors

dependabot[bot] (2)
fedejaure (1)
github-actions[bot] (1)

Pull Request Authors

dependabot[bot] (114)
fedejaure (10)
github-actions[bot] (4)
rserial (1)

Top Labels

Issue Labels

dependencies (2) python (1) bug (1) github_actions (1)

Pull Request Labels

dependencies (117) python (73) github_actions (43) bug (2) enhancement (2)

Packages

Total packages: 1
Total downloads:
- pypi 15 last-month

Total dependent packages: 0
Total dependent repositories: 0
Total versions: 2
Total maintainers: 1

pypi.org: spinsolveproc

Python library to process Spinsolve NMR experiments.

Homepage: https://github.com/rserial/spinsolveproc
Documentation: https://spinsolveproc.readthedocs.io
License: GNU General Public License v3 (GPLv3)
Latest release: 0.2.1
published over 1 year ago

Versions: 2
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 15 Last month

Rankings

Dependent packages count: 10.1%

Average: 33.5%

Dependent repos count: 56.8%

Maintainers (1)

rserial