masscube 1.0.3

Accurate and fast data processing for metabolomics

MassCube

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

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

It provides:

• Ion-identity-informed chromatograpgic peak picking.
• Peak quality evaluation via artificial neural network.
• Accurate annotation of isotopes, adducts, and in-source fragments.
• Ultra-fast annotation of MS/MS spectra supported by Flash Entropy Search

Installation

# PyPI
pip install masscube

The changes to masscube between each release can be found here. See more from the commit logs.

Quick start

Over 100 fundemental functions and objects are available in masscube to help you create the best data processing workflow for your study. Some examples of the pre-made workflows are here:

• Untargeted metabolomics workflow
• Data quality examination
• MS/MS search (identity search and hybrid search)
• Visualize MS data and generate plots ready for publication

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, [e-mail]