spectrochempy

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

https://github.com/spectrochempy/spectrochempy

Science Score: 67.0%

This score indicates how likely this project is to be science-related based on various indicators:

✓
CITATION.cff file
Found CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
✓
.zenodo.json file
Found .zenodo.json file
✓
DOI references
Found 3 DOI reference(s) in README
✓
Academic publication links
Links to: zenodo.org
○
Committers with academic emails
○
Institutional organization owner
○
JOSS paper metadata
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Scientific vocabulary similarity
Low similarity (16.5%) to scientific vocabulary

Keywords

chemistry data-analysis datasets ftir ftir-data-analysis infrared nmr nmr-data nmr-spectroscopy processing python raman raman-spectra raman-spectroscopy spectroscopy uv-vis

Keywords from Contributors

standardization hack interpretability meshing interaction numeric tensors energy-system-model numerical-methods robust

Last synced: 4 months ago · JSON representation ·

Repository

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Basic Info

Host: GitHub
Owner: spectrochempy
License: other
Language: Python
Default Branch: master
Homepage: https://www.spectrochempy.fr
Size: 597 MB

Statistics

Stars: 148
Watchers: 6
Forks: 25
Open Issues: 12
Releases: 47

Topics

chemistry data-analysis datasets ftir ftir-data-analysis infrared nmr nmr-data nmr-spectroscopy processing python raman raman-spectra raman-spectroscopy spectroscopy uv-vis

Created over 5 years ago · Last pushed 4 months ago

Metadata Files

Readme License Citation

README.md

SpectroChemPy

Conda Conda

What is SpectroChemPy?

SpectroChemPy (SCPy) is a framework for processing, analyzing and modeling Spectroscopic data for Chemistry with Python. It is a cross-platform software, running on Linux, Windows or OS X.

Key Features

Core Data Structure: NDDataset object with labeled axes and metadata
Project Management: Work with multiple NDDatasets simultaneously
Data Processing:
- Physical Units support
- Mathematical operations (addition, multiplication, etc.)
- Baseline correction
- Automatic subtraction
Analysis Tools:
- SVD, PCA, MCR_ALS, EFA, PLS, ...
- Fitting for single/multiple datasets
I/O Support:
- Import from various experiment formats
- Export to CSV, JCAMP, MATLAB ...
- Advanced plotting capabilities

⚠️ WARNING: SpectroChemPy is under active development. The current design may undergo major changes. Please report any issues to our Issue Tracker.

Quick Links

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT

Owner

Name: SpectroChemPy
Login: spectrochempy
Kind: organization
Email: contact@spectrochempy.fr

Repositories: 5
Profile: https://github.com/spectrochempy

Citation (CITATION.cff)

abstract: 'SpectroChemPy is a framework for processing, analyzing and modeling Spectroscopic
  data for Chemistry with Python. It is a cross-platform software, running on Linux,
  Windows or OS X.

  '
authors:
- affiliation: "ENSICAEN, Universit\xE9 de Caen, CNRS (Laboratoire Catalyse et Spectrochimie)"
  email: arnaud.travert@ensicaen.fr
  family-names: Travert
  given-names: Arnaud
  orcid: https://orcid.org/0000-0002-9579-8910
- affiliation: "ENSICAEN, Universit\xE9 de Caen, CNRS (Laboratoire Catalyse et Spectrochimie)"
  email: christian.fernandez@ensicaen.fr
  family-names: Fernandez
  given-names: Christian
  orcid: https://orcid.org/0000-0002-5476-3148
cff-version: 1.2.0
date-released: '2025-03-22'
identifiers:
- description: Persistent identifier for all versions of SpectroChemPy
  type: doi
  value: 10.5281/zenodo.3823841
license: CECILL-B
message: If you use this software, please cite it using the metadata from this file.
repository-code: https://github.com/spectrochempy/spectrochempy
title: SpectroChemPy, a framework for processing, analyzing and modeling spectroscopic
  data for chemistry with Python
type: software
url: https://www.spectrochempy.fr
version: 0.8.1

GitHub Events

Total

Create event: 30
Release event: 6
Issues event: 44
Watch event: 27
Delete event: 24
Issue comment event: 130
Push event: 224
Pull request review comment event: 48
Pull request review event: 59
Pull request event: 112
Fork event: 2

Last Year

Create event: 30
Release event: 6
Issues event: 44
Watch event: 27
Delete event: 24
Issue comment event: 130
Push event: 224
Pull request review comment event: 48
Pull request review event: 59
Pull request event: 112
Fork event: 2

Committers

Last synced: over 1 year ago

All Time

Total Commits: 1,984
Total Committers: 9
Avg Commits per committer: 220.444
Development Distribution Score (DDS): 0.187

Past Year

Commits: 48
Committers: 4
Avg Commits per committer: 12.0
Development Distribution Score (DDS): 0.125

Top Committers

Name	Email	Commits
Christian Fernandez	c**z@e**r	1,613
Arnaud Travert	a**t@e**r	197
Arnaud TRAVERT	a****t	120
Christian Fernandez	u****n	19
GitHub Actions	n**y@g**m	13
github-actions[bot]	4****]	12
GitHub Actions	g****s	6
dependabot[bot]	4****]	3
Matthias Mailänder	M****r	1

Committer Domains (Top 20 + Academic)

ensicaen.fr: 2 github.com: 1

Issues and Pull Requests

Last synced: 4 months ago

All Time

Total issues: 65
Total pull requests: 217
Average time to close issues: 5 months
Average time to close pull requests: 1 day
Total issue authors: 25
Total pull request authors: 4
Average comments per issue: 2.05
Average comments per pull request: 1.18
Merged pull requests: 183
Bot issues: 0
Bot pull requests: 43

Past Year

Issues: 22
Pull requests: 119
Average time to close issues: 19 days
Average time to close pull requests: about 17 hours
Issue authors: 11
Pull request authors: 4
Average comments per issue: 1.55
Average comments per pull request: 1.27
Merged pull requests: 96
Bot issues: 0
Bot pull requests: 31

View more stats

Top Authors

Issue Authors

fernandezc (24)
atravert (10)
sschusser (5)
MyonicS (3)
pavijovi3 (1)
need-more-data (1)
PereraUmesha (1)
tarheels100 (1)
cedleau (1)
L96-creator (1)
vkt01 (1)
Tianmaru (1)
hnyoBus (1)
Zully90 (1)
3mrrrx (1)

Pull Request Authors

atravert (102)
fernandezc (94)
github-actions[bot] (29)
dependabot[bot] (16)

Top Labels

Issue Labels

bug (37) enhancement (16) documentation (4) deprecated code (3) priority: critical (1) tutorials (1) dev (1) task (1)

Pull Request Labels

dependencies (17) bug (13) documentation (10) enhancement (9) github_actions (6) code review (4) python (3) task (2) priority: critical (1) deprecated code (1)

Packages

Total packages: 1
Total downloads:
- pypi 799 last-month

Total dependent packages: 0
Total dependent repositories: 1
Total versions: 51
Total maintainers: 3

pypi.org: spectrochempy

Processing, analysis and modelling Spectroscopic data for Chemistry with Python

Documentation: https://spectrochempy.readthedocs.io/
License: CeCILL-B FREE SOFTWARE LICENSE AGREEMENT
Latest release: 0.8.1
published 9 months ago

Versions: 51
Dependent Packages: 0
Dependent Repositories: 1
Downloads: 799 Last month

Rankings

Dependent packages count: 10.1%

Downloads: 11.1%

Average: 14.3%

Dependent repos count: 21.6%

Maintainers (3)

atravert fernandezc spectrocat

Last synced: 4 months ago

Dependencies

.github/workflows/build_docs.yml actions

JamesIves/github-pages-deploy-action v4 composite
actions/checkout v3 composite
mamba-org/provision-with-micromamba main composite
zcong1993/setup-timezone master composite

.github/workflows/build_package.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
mamba-org/provision-with-micromamba main composite
pypa/gh-action-pypi-publish release/v1 composite

.github/workflows/pre-commit.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
pre-commit/action v3.0.0 composite

.github/workflows/prepare_new_release.yml actions

actions/checkout v3 composite
thomaseizinger/create-pull-request 1.3.0 composite

.github/workflows/publish_draft_new_release.yml actions

thomaseizinger/create-release 1.0.0 composite

.github/workflows/test_package.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
paambaati/codeclimate-action v3.2.0 composite

Dockerfile docker

jupyter/base-notebook latest build

requirements/requirements.txt pypi

brukeropusreader *
cffconvert *
colorama *
dill *
gitpython *
ipympl *
ipython *
ipywidgets *
jinja2 *
jupyterlab *
jupyterlab_widgets *
matplotlib *
nodejs *
numba *
numpy *
numpy-quaternion *
numpydoc *
pint *
pytz *
pyyaml *
quadprog *
requests *
scipy *
setuptools *
setuptools_scm *
tqdm *
traitlets *
traittypes *
widgetsnbextension *
xlrd *

requirements/requirements_dev.txt pypi

autodoc_traits * development
autodocsumm * development
black * development
brukeropusreader * development
cffconvert * development
colorama * development
coverage * development
dill * development
docrep * development
gitpython * development
ipympl * development
ipython * development
ipywidgets * development
jinja2 * development
json5 * development
jupyter_sphinx * development
jupyterlab * development
jupyterlab_widgets * development
jupytext * development
mamba * development
matplotlib * development
nbsphinx * development
nodejs * development
numba * development
numpy * development
numpy-quaternion * development
numpydoc * development
pandoc * development
pep8-naming * development
pint * development
pre-commit * development
pyfakefs * development
pytest * development
pytest-doctestplus * development
pytest-flake8 * development
pytest-mock * development
pytz * development
pyyaml * development
quadprog * development
requests * development
scikit-image * development
scipy * development
setuptools * development
setuptools_scm * development
sphinx ==5.3 development
sphinx-copybutton * development
sphinx-gallery * development
sphinx_rtd_theme ==1.1 development
tqdm * development
traitlets * development
traittypes * development
widgetsnbextension * development
xlrd * development

environment.yml conda

brukeropusreader
colorama
dill
git
ipympl
ipython >=7.31.1
ipywidgets
jinja2 <3.1
matplotlib >=3.5
numba 0.55.0.*
numpy 1.21.5.*
pint >=0.18
pyyaml
quadprog
quaternion
requests
scipy 1.7.3.*
setuptools
setuptools_scm
tqdm
traitlets <5.2
traittypes
xlrd