ftmsRanalysis

ftmsRanalysis provides analysis and visualization of Fourier transform mass spectrometry (FT-MS) data to characterize complex environmental mixtures (e.g., soil, plant, aquatic samples) and their chemical components such as proteins, carbohydrates, lipids, lignins, hydrocarbons, and phytochemicals.

Key Features:

• Data formatting and processing: Functions for initial formatting and structuring of FT-MS datasets to prepare them for downstream analysis.
• Preprocessing and filtering: Tools for preprocessing and filtering mass spectral data to refine raw FT-MS outputs and improve data quality.
• Exploratory data analysis (EDA): Methods to investigate patterns, trends, and anomalies within FT-MS datasets.
• Visualization and plotting: A suite of plotting methods for detailed visual representation of FT-MS results.
• Trelliscope integration: Integration with Trelliscope for interactive, panel-based exploration of FT-MS visualizations.
• Sample and group comparison: Functionality to compare fundamental chemical properties across samples and experimental groups.

Scientific Applications:

• Environmental sample characterization: Characterizing chemical composition of soil, plant, and aquatic samples using high-resolution FT-MS data.
• Biogeochemical investigations: Assessing the availability and composition of carbon compounds relevant to biotic and abiotic oxidation processes.
• Soil microbiology studies: Supporting soil microbiology research through compositional analyses of organic compounds.
• Comparative chemotype analysis: Enabling comparative analyses of chemical properties across different sample groups.

Methodology:

Computational steps explicitly include handling data acquired by FT-MS, initial data formatting and processing, preprocessing and filtering, exploratory data analysis, plotting and visualization, integration with Trelliscope for interactive visualization, and comparative analysis across samples and groups for interpretation.