ChemoSpec: Spectral Data Analysis Functions for NMR, IR, and Raman Spectroscopy

ChemoSpec provides a collection of functions for exploratory data analysis of spectral data, including nuclear magnetic resonance (NMR), infrared (IR), and Raman spectroscopy. The package includes methods for plotting, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA), and model-based clustering. It is authored by Bryan A. Hanson and is designed for structured experiments like metabolomics investigations.

Use Cases

• Perform peak alignment and spectral inspection based on functions for NMR, IR, and Raman data.
• Conduct hierarchical cluster analysis (HCA) and principal components analysis (PCA) for dimensionality reduction of spectral datasets.
• Apply model-based clustering to identify sample groups in structured metabolomics experiments.
• Generate publication-quality plots for spectral data analysis results.

Strengths

• Includes robust methods described as appropriate for high-dimensional spectral data.
• Graphical output is formatted for publication quality.
• Designed to be user-friendly with a vignette covering typical operations.

Limitations

• Row count and dataset scale are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

Bryan A. Hanson

Collection Method

A software package of functions for spectral analysis.