.. DIMEpy documentation master file, created by sphinx-quickstart on Thu Jul 18 11:57:51 2019. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. Welcome to DIMEpy's documentation! ================================== |PyPI - Python Version| |PyPI| |PyPI - License| |DOI| |PyPI - Status| Python package for the high-throughput nontargeted metabolite fingerprinting of nominal mass direct injection mass spectrometry directly from mzML files. Features -------- - Loading mass spectrometry files from mzML. - Support for polarity switching. - MAD-estimated infusion profiling. - Assay-wide outlier spectrum detection. - Spurious peak elimination. - Spectrum export for direct dissemination using Metaboanalyst. - Spectral binning. - Value imputation. - Spectral normalisation. - including TIC, median, mean… - Spectral transformation. - including log10, cube, nlog, log2, glog, sqrt, ihs… - Export to array for statistical analysis in Metaboanalyst. Contributors ------------ - **Lead Developer:** Keiron O’Shea (keo7@aber.ac.uk) - **Developer:** Rob Bolton (rab26@aber.ac.uk) - **Project Supervisor:** Chuan Lu (cul@aber.ac.uk) - **Project Supervisor:** Luis AJ Mur (lum@aber.ac.uk) - **Methods Expert:** Manfred Beckmann (meb@aber.ac.uk) License ------- DIMEpy is licensed under the `GNU General Public License v3.0 `__. .. |PyPI - Python Version| image:: https://img.shields.io/pypi/pyversions/DIMEpy.svg .. |PyPI| image:: https://img.shields.io/pypi/v/DIMEpy.svg .. |PyPI - License| image:: https://img.shields.io/pypi/l/DIMEpy.svg .. |DOI| image:: https://zenodo.org/badge/DOI/10.5281/zenodo.3340120.svg .. |PyPI - Status| image:: https://img.shields.io/pypi/status/DIMEpy.svg .. toctree:: :maxdepth: 2 :caption: Contents: installation.rst getting_started.rst modules.rst example_scripts.rst Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search`