Metadata-Version: 2.4
Name: masscube
Version: 1.2.11
Summary: Accurate and fast data processing for metabolomics
Author-email: Huaxu Yu <yhxchem@outlook.com>
Maintainer-email: Huaxu Yu <yhxchem@outlook.com>
License: CC BY-NC 4.0
Project-URL: Homepage, https://github.com/huaxuyu/masscube
Classifier: Programming Language :: Python :: 3
Classifier: License :: Other/Proprietary License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.24
Requires-Dist: pandas>=2.2.1
Requires-Dist: pyteomics==4.6.3
Requires-Dist: scipy>=1.10.1
Requires-Dist: tqdm>=4.66.1
Requires-Dist: lxml>=4.9.3
Requires-Dist: matplotlib>=3.8.2
Requires-Dist: ms_entropy==1.3.4
Requires-Dist: scikit-learn>=1.3.2
Requires-Dist: statsmodels>=0.14.2
Requires-Dist: umap-learn>=0.5.7
Requires-Dist: IsoSpecPy>=2.2.3
Dynamic: license-file

# MassCube

[![Generic badge](https://img.shields.io/badge/masscube-ver_1.1.10-%3CCOLOR%3E.svg)](https://github.com/huaxuyu/masscube/)
![Maintainer](https://img.shields.io/badge/maintainer-Huaxu_Yu-blue)
[![PyPI Downloads](https://img.shields.io/pypi/dm/bago.svg?label=PyPI%20downloads)](https://pypi.org/project/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:

```bash
pip install masscube
```

To upgrade **masscube** to the latest version, run:

```bash
pip install masscube --upgrade
```

## Quick start

Start your nontargeted metabolomics data processing from [here](https://huaxuyu.github.io/masscubedocs/docs/quickstart/)

## 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, hxuyu@ucdavis.edu
