Processing, analysis and modelling Spectroscopic data for Chemistry with Python

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  • License: CeCILL-B Free Software License Agreement (CECILL-B) (CeCILL-B FREE SOFTWARE LICENSE AGREEMENT)
  • Author: Arnaud Travert
  • Tags spectroscopy , chemistry , data analysis
  • Requires: Python >=3.10
  • Provides-Extra: build , cantera , cp , dev , docs , interactive , test
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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.

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.

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License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT

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Avatar for atravert from gravatar.com atravert Avatar for fernandezc from gravatar.com fernandezc Avatar for spectrocat from gravatar.com spectrocat

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Project links
Meta
  • License: CeCILL-B Free Software License Agreement (CECILL-B) (CeCILL-B FREE SOFTWARE LICENSE AGREEMENT)
  • Author: Arnaud Travert
  • Tags spectroscopy , chemistry , data analysis
  • Requires: Python >=3.10
  • Provides-Extra: build , cantera , cp , dev , docs , interactive , test
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