Metadata-Version: 1.2
Name: emgfit
Version: 0.2.0
Summary: Fitting of MR-TOF mass spectra with Hyper-EMG models
Home-page: https://github.com/RobbenRoll/emgfit
Author: Stefan Paul
Author-email: stefan.paul@triumf.ca
License: BSD (3-clause)
Description: ======
        emgfit
        ======
        
        .. image:: https://travis-ci.org/RobbenRoll/emgfit.svg
                :target: https://travis-ci.org/RobbenRoll/emgfit
        
        .. image:: https://img.shields.io/pypi/v/emgfit.svg
                :target: https://pypi.python.org/pypi/emgfit
        
        
        Fitting of MR-TOF mass spectra with Hyper-EMG models
        
        * Free software: 3-clause BSD license
        * Online documentation: https://RobbenRoll.github.io/emgfit.
        
        `emgfit` is a Python package for peak fitting of MR-TOF mass spectra with
        hyper-exponentially modified Gaussian (Hyper-EMG) model functions. `emgfit` is a
        wrapper around the `lmfit` curve fitting package and uses many of lmfit's
        user-friendly high-level features. Experience with `lmfit` can be helpful but is
        not an essential prerequisite for using `emgfit` since the `lmfit` features stay
        largely 'hidden under the hood'. `emgfit` is designed to be user-friendly and
        offers automization features whenever reasonable while also supporting a
        large amount of flexibility and control for the user. Depending on the user's
        preferences an entire spectrum can be rapidly analyzed with only a few lines of
        code. Alternatively, various optional features are available to aid the user in
        a more rigorous analysis process.
        
        Amongst other features, the `emgfit` toolbox includes:
        
        * Automatic and sensitive peak detection
        * Automatic import of relevant literature values from the AME2016 database
        * Automatic selection of the best suited peak-shape model
        * Fitting of low-statistics peaks with a binned maximum likelihood method
        * Simultaneous fitting of an entire spectrum with a large number of peaks
        * Export of all relevant fit results including fit statistics and plots to an
          EXCEL output file for convenient post-processing
        
        `emgfit` is designed to be used within Jupyter Notebooks which have become a
        standard tool in the data science community. The usage and capabilities of
        `emgfit` are best explored by looking at the tutorial. The tutorial and more
        details can be found in the `documentation of emgfit`_.
        
        .. _documentation of emgfit: https://RobbenRoll.github.io/emgfit
        
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.7
