SpectroChemPy

Conda Conda

What is SpectroChemPy?

SpectroChemPy (SCPy) is a framework for processing, analyzing, and modeling spectroscopic data for chemistry with Python. It is cross-platform (Linux, Windows, macOS) and combines a lightweight scientific core with optional plugins for domain-specific workflows.

Its central object, NDDataset, provides numerical data together with coordinates, units, masks, labels, history, and metadata, making it easier to build reproducible spectroscopy workflows in Python.

The history records participating operations on a dataset. It is inspectable, but it is not a complete provenance record; reproducibility also requires the originating script or notebook, inputs, environment, and parameters.

Key Features

Core Data Structure: NDDataset with coordinates, units, masks, labels, history, and metadata
Project Management: Organize and manipulate multiple datasets within a Project
Data Processing:
- Unit-aware mathematical operations
- Baseline correction, automatic subtraction, interpolation, FFT workflows
- Core processing with plugin-specific extensions where appropriate
Analysis Tools:
- SVD, PCA, MCR-ALS, EFA, PLS, fitting, and related result objects
I/O and Interoperability:
- Import from major spectroscopy and scientific data formats
- Export to lightweight interchange formats such as CSV, JCAMP-DX, and minimal MATLAB .mat exchange files
- Portable NDDataset ↔ xarray.Dataset ↔ NetCDF round-trips for the maintained portable subset
- Safe native .scp / .pscp persistence by default, with explicit legacy opt-in only for historical trusted archives
Plugin System:
- Automatic discovery of optional plugins
- Namespaced APIs: scp.nmr.read_topspin(...), scp.iris.IRIS()
- Dataset accessors for plugin-bound operations

Installation

The recommended way to install SpectroChemPy is with uv:

curl -LsSf https://astral.sh/uv/install.sh | sh   # if uv is not installed
uv venv scpy --python 3.13
source scpy/bin/activate
uv pip install spectrochempy

Alternatively, with mamba / conda:

mamba install -c spectrocat -c conda-forge spectrochempy

Or with pip:

pip install spectrochempy

See the full installation guide for platform-specific instructions, optional dependencies, and development setup.

Official Plugins

Extend SpectroChemPy with official plugins (installed separately):

Plugin	Install	What it provides
`spectrochempy-carroucell`	`uv pip install spectrochempy-carroucell`	Carroucell experiment reader
`spectrochempy-hypercomplex`	`uv pip install spectrochempy-hypercomplex`	Quaternion / hypercomplex support
`spectrochempy-iris`	`uv pip install spectrochempy-iris`	2D-IRIS analysis tools
`spectrochempy-nmr`	`uv pip install spectrochempy-nmr`	Bruker TopSpin reader, NMR-specific processing
`spectrochempy-perkinelmer`	`uv pip install spectrochempy-perkinelmer`	PerkinElmer `.sp` IR file reader
`spectrochempy-tensor`	`uv pip install spectrochempy-tensor`	Tensor learning tools

pip install works as well if you are not using uv.

Plugins are also available via conda from the spectrocat channel:

mamba install -c spectrocat -c conda-forge spectrochempy-nmr

Plugins are discovered automatically once installed — no manual loading step required.

Experimental plugins

spectrochempy-cantera is available as an experimental plugin. It is not officially supported, not included in aggregate extras, and must be installed manually:

python -m pip install spectrochempy-cantera

Quick Links

For contributors

If you want to contribute, start with:

CONTRIBUTING.md
the developer guide under docs/sources/devguide/
the issue tracker

Maintainer release procedures live in maintainers/. Architecture, RFCs, and roadmap discussions are maintained in the SpectroChemPy Maintainer Repository.

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT

Metadata

Release files for spectrochempy 1.1.0

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for spectrochempy 1.1.0
File	Size	Uploaded
spectrochempy-1.1.0.tar.gz	6.1 MB	Sep 29, 2026	Details

Built distribution (wheel)

Table of built distributions (wheels) for spectrochempy 1.1.0
File	Interpreter	ABI	Platform	Reset
spectrochempy-1.1.0-py3-none-any.whl 950.6 kB Sep 29, 2026	Python 3	none	any	Details

Total release size: 7.1 MB

Release files / spectrochempy-1.1.0.tar.gz

Download URL	spectrochempy-1.1.0.tar.gz
Size	6.1 MB
Tags	Source
SHA-256 checksum How to use checksums	`38ec4419d9aeed9261775619c10a8bb1a5d15047b3ba79fd48fbfed7bfb240c8`
BLAKE2b-256 checksum How to use checksums	`a99ba4b80434c546e6b79a346d0064b5e673a16c47db3eb966443cb1e87b5378`
Upload date	Sep 29, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

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Publishing platform: GitHub Actions
Publishing repository: github.com/spectrochempy/spectrochempy
Publishing commit: github.com/spectrochempy/spectrochempy/tree/ca7d323fd5c89678882683c2273c5899c65634f5

Workflow

Publishing configuration: github.com/spectrochempy/spectrochempy/blob/ca7d323fd5c89678882683c2273c5899c65634f5/.github/workflows/build_package.yml
Publishing logs: github.com/spectrochempy/spectrochempy/actions/runs/36615099797/attempts/1

Artifact

Subject: spectrochempy-1.1.0.tar.gz
SHA-256 checksum: 38ec4419d9aeed9261775619c10a8bb1a5d15047b3ba79fd48fbfed7bfb240c8 Verifying attestations

Release files / spectrochempy-1.1.0-py3-none-any.whl

Download URL	spectrochempy-1.1.0-py3-none-any.whl
Size	950.6 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`0d929f2fe2413d301ce545269d5f312e2157dc3e2f0b47d891dd765e51984f8f`
BLAKE2b-256 checksum How to use checksums	`fbc7880466b4dff4dfad2e7bbdc2218d56bc81dc4a11769e5fe7a1f2c8f1f52f`
Upload date	Sep 29, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

Provenance

Identity

Publishing platform: GitHub Actions
Publishing repository: github.com/spectrochempy/spectrochempy
Publishing commit: github.com/spectrochempy/spectrochempy/tree/ca7d323fd5c89678882683c2273c5899c65634f5

Workflow

Publishing configuration: github.com/spectrochempy/spectrochempy/blob/ca7d323fd5c89678882683c2273c5899c65634f5/.github/workflows/build_package.yml
Publishing logs: github.com/spectrochempy/spectrochempy/actions/runs/36615099797/attempts/1

Artifact

Subject: spectrochempy-1.1.0-py3-none-any.whl
SHA-256 checksum: 0d929f2fe2413d301ce545269d5f312e2157dc3e2f0b47d891dd765e51984f8f Verifying attestations