AlpsNMR

AlpsNMR provides automated and efficient signal processing for untargeted NMR metabolomics, including spectra loading, metadata handling, outlier detection, alignment, peak-picking, integration, and normalization to produce ready-to-use datasets for statistical analysis.

Key Features:

• Spectra Loading: Reads Bruker NMR data directories in both zipped and unzipped formats, and performs basic reading of 1D ACD/Labs exported JDX samples.
• Signal Processing: Interpolates samples, excludes regions, normalizes spectra, detects peaks, aligns spectra, and integrates peaks.
• Quality Control: Detects outliers automatically in the dataset.
• Metadata Management: Handles metadata associated with NMR samples throughout the workflow.
• Visualization: Visualizes spectra and provides efficient plotting with 1-D data.
• Statistical Analysis: Applies multivariate analysis on extracted data after spectra processing.

Scientific Applications:

• Untargeted NMR Metabolomics: Processes fully untargeted NMR-based metabolic fingerprints of biological systems without requiring prior knowledge of metabolites.
• Metabolite Change Detection: Identifies metabolic changes in test cases through systematic spectra processing and analysis.

Methodology:

The package implements automated spectral processing including interpolation, outlier detection, region exclusion, normalization, peak detection, spectral alignment, and peak integration, with multivariate analysis applied to extracted data.