MassCube

masscube is an integrated Python package for liquid chromatography-mass spectrometry (LC-MS) data processing.

• Documentation: https://huaxuyu.github.io/masscubedocs/
• Source code: https://github.com/huaxuyu/masscube/
• Bug reports: https://github.com/huaxuyu/masscube/issues/

It provides:

• Highly accurate nontargeted peak detection and segmentation.
• Comprehensive feature quality evaluation.
• Confident annotation of feature groups including isotopes, adducts and in-source fragments.
• Annotation of MS/MS spectra via identity search and fuzzy search (i.e. analog search).

Installation

To install masscube, open a terminal and run:

pip install masscube

To upgrade masscube to the latest version, run:

pip install masscube --upgrade

Quick start

Start your nontargeted metabolomics data processing from here

Contribute to masscube

The masscube project is excited to have your expertise and passion on board!

We value all enhancements or corrections. For those thinking about making significant contributions to the codebase, we encourage you to get in touch with us!

• Huaxu Yu, [email protected]