Metadata-Version: 2.1
Name: msaris
Version: 0.1.8b3
Summary: Python package to identify isotope patterns and their formulas
Home-page: https://github.com/Borschevik/msaris
Author: Anton Bondarenko, Yulia Vlasova, Mikhail Polynski
License: MIT
Keywords: mass spectrometry,mass spec,isotopic,linear programming,isotope pattern,clusterization
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Operating System :: OS Independent
Classifier: Natural Language :: English
Requires-Python: >3.7
Description-Content-Type: text/markdown
Requires-Dist: IsoSpecPy (>=2.1.1)
Requires-Dist: PuLP (>=2.4)
Requires-Dist: molmass (>=2020.6.10)
Requires-Dist: multiprocess (>=0.70.11.1)
Requires-Dist: numpy (>=1.19.5)
Requires-Dist: openms (>=3.6.1)
Requires-Dist: pandas (>=1.2.0)
Requires-Dist: pyopenms (>=2.6.0)
Requires-Dist: pytest (>=6.2.2)
Requires-Dist: scipy (>=1.6.0)
Requires-Dist: typer (>=0.3.2)

# msaris
 Mass Spectrometry Automatic Recognition Integrated Service

Package of classes, methods and function to
perform search of isotope patterns, their identification and
identifying their formulas

## Installation

To install last version from pypi following command can be used

> pip install msaris==0.1.8b2

It is also possible to install from cloned repository via sdist installation

> python3 setup.py sdist bdist_wheel

It is recommended to run package and associated script in isolated python virtual environment
For creating environment `venv` or `virtualenv` can be used

## Usage

Example of running isotope pattern recognition presented in example workflow.\
Code in `jupyter notebook` can be adjusted to own .mzML files.\
Plotting and report creation in notebook presented as example can be used
in code. \ 
To see examples proceed to `example` folder

It shall be pointed that current version adjusted for one PdCl<sub>2</sub> and CuCl solutions
in acetonitrile. Future versions would expand applications for other systems.


