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

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SpectroChemPy

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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.

Features

Among its major features:

  • A NDDataset object embedding array of data with labeled axes and metadata.
  • A Project manager to work on multiple NDDataset simultaneously.
  • Physical Units for NDDataset.
  • Mathematical operations over NDDataset such addition, multiplication and many more ...
  • Import functions to read data from experiments or modeling programs ...
  • Display functions such as plot for 1D or nD datasets ...
  • Export functions to csv, xls formats ...
  • Preprocessing functions such as baseline correction, automatic subtraction and many more ...
  • Fitting capabilities for single or multiple datasets ...
  • Exploratory analysis such as SVD, PCA, MCR_ALS, EFA ...

Warning:

 SpectroChemPy is still experimental and under active development.
 Its current design is subject to major changes, reorganizations, bugs and crashes!!!.
 Please report any issues to the Issue Tracker.

Documentation

The online Html documentation is available here: HTML documentation

Examples, tutorials

A zip archive of all the notebooks corresponding to the documentation can be found here

Installation

Follow the instructions here: Installation guide

Issue Tracker

You find a problem, want to suggest enhancements or want to look at the current issues and milestones, you can go there: Issue Tracker

Citing SpectroChemPy

When using SpectroChemPy for your own work, you are kindly requested to cite using the recommandation here.

Source repository

The sources are versioned using the git system and hosted on the GitHub platform: https://github.com/spectrochempy/spectrochempy

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT