MetaboLabPy

MetaboLabPy processes 1D- and 2D-NMR spectra for metabolomics and metabolic tracer data analysis, implementing a complete workflow from NMR data pre-processing to statistical analysis.

Key Features:

• Automated Phase Correction: Implements algorithms for automated phase correction of NMR spectra.
• Segmental Alignment: Provides segmental alignment for preparing 1D-NMR spectra for analysis.
• Spectral Scaling and Variance Stabilisation: Includes spectral scaling and variance stabilisation methods for data pre-processing.
• Multi-variate Statistical Analysis Export: Supports export to various software platforms for multi-variate statistical data analysis.
• Multiplet Analysis: Performs multiplet analysis on 2D-1H, 13C HSQC NMR data.
• Metabolic Tracing Data Analysis: Analyzes metabolic tracing data from stable isotope-enriched metabolic precursors.
• Isotopomer Distribution Derivation: Derives isotopomer distributions from the combination of NMR multiplet and GC-MS data via the metabolabpytools package.

Scientific Applications:

• Metabolomics NMR Data Processing: Processes 1D- and 2D-NMR spectra for metabolomics studies.
• Metabolic Tracer Analysis: Analyzes metabolic tracer data from stable isotope-enriched metabolic precursors to study metabolism.
• Multi-variate Statistical Analysis: Prepares pre-processed NMR data for multi-variate statistical data analysis in metabolomics workflows.

Methodology:

The software is implemented in Python using numpy, scipy, and pandas. It consists of three packages: metabolabpy for NMR data handling and numerical routines, qtmetabolabpy for graphical interface routines, and metabolabpytools for isotopomer distribution derivation from NMR multiplet and GC-MS data.