metabom8

metabom8 provides tools for 1D NMR metabolomics workflows, including import and preprocessing of Bruker experiments, multivariate modeling, and model analytics and validation.

Key Features:

• Bruker Experiment Import and Preprocessing: Supports import and preprocessing of Bruker NMR experiments.
• Multivariate Modeling: Implements PCA, PLS, and OPLS for metabolomics data analysis.
• Model Analytics and Validation: Provides y-permutations and cv-anova for model validation.
• High-Performance Computing: Performance-critical routines are implemented in C++ using the Armadillo and Eigen linear algebra libraries to improve runtime.

Scientific Applications:

• 1D NMR Metabolomics Workflows: Enables complete analytical pipelines from raw Bruker NMR data through statistical modeling and validation.

Methodology:

Performance-critical routines are implemented in C++ and use the Armadillo and Eigen linear algebra libraries.