Processing, analyzing and modeling spectroscopic data

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.

Among its major features:

  1. Import data from experiments or modeling programs with their metadata (title, units, coordinates, …)

  2. Preprocess these data: baseline correction, (automatic) subtraction, smoothing, apodization…

  3. Manipulate single or multiple datasets: concatenation, splitting, alignment along given dimensions, …

  4. Explore data with exploratory analyses methods such as SVD, PCA, EFA and visualization capabilities …

  5. Modeling single or multiple datasets with curve fitting (Optimize)/ curve modeling (MCR-ALS) methods…

  6. Export data and analyses to various formats: csv , xls , JCAMP-DX , …

  7. Embed the complete workflow from raw data import to final analyses in a project manager

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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

Getting Started

User’s Guide & Tutorials

The user guide is designed to give you a quick overview of the main features of SpectroChemPy. It does not cover all features, but should help you to get started quickly, and to find your way around. For more details on the various features, check out the Public API reference section which gives a more detailed description of the API. You can also refer to the Example’s gallery for more examples using SpectroChemPy.

Reference

Contribute

Credits