MetaboLabPy

Introduction

Documentation

MetaboLabPy

Advanced NMR Data Processing in Python

Introduction

MetaboLabPy is a software package for NMR processing written in Python for the Apple macOS, Linux and Windows platforms, currently developed at the University of Birmingham. It contains of a series of processing algorithms for 1D and 2D processing including apodization functions, Fourier transformation and baseline correction. A simple interface is available to set up processing parameters. The current version supports Bruker and Varian file formats.

MetaboLabPy includes routines for Bruker and Varian data, including alignment tools, various scaling algorithms (autoscale, Pareto scaling and glog transform), graphical selection of exclusion regions, bucketing and links to PCA and PLS algorithms. The software is fully opensource and can be installed via PyPI.

The software is packaged into three different python packages, which are called metabolabpy, qtmetabolabpy and https://pypi.org/project/metabolabpytools/. The metabolabpy package contains all computational routines to read and process Bruker or Varian raw NMR data files. The qtmetabolabpy package contains everything related to the graphical user interface (GUI), which is implemented in Qt using Pyside2 (also known as Qt for python).

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Documentation

Documentation

Software Installation

The Graphical User Interface (GUI)

Basic 1D-NMR Data Processing

Basic 2D-NMR Data Processing

MetaboLabPy Scripts and Jupyter Notebooks

Tracing analysis in MetaboLabPy

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Introduction