PyKrev

PyKrev analyzes and visualizes complex mixture Fourier transform mass spectrometry (FT-MS) data after molecular formula assignment to support chemical characterization and comparative analysis.

Key Features:

• Formula manipulation and chemical property calculation: Manipulates molecular formulas and computes chemical properties for assigned formulas.
• Intersection analysis: Performs intersection analysis between multiple formula lists to identify compounds common to different datasets.
• Chemical diversity calculation: Calculates chemical diversity metrics to assess dataset complexity and heterogeneity.
• Compound class assignment: Assigns compound classes to molecular formulas to annotate formulas with biochemical classes or functional groups.
• Multivariate analysis: Implements multivariate statistical techniques including principal component analysis (PCA) to explore relationships and patterns.
• Visualization tools: Generates van Krevelen diagrams, class histograms, PCA score and loading plots, biplots, scree plots, and UpSet plots.

Scientific Applications:

• Complex biological and environmental mixture analysis: Enables comprehensive chemical characterization and comparative analysis of complex biological or environmental samples using FT-MS-derived formulas.
• Case studies: Applied to hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS datasets to demonstrate handling of diverse chemical analyses.

Methodology:

Operates post-formula assignment and processes assigned molecular formulas to compute chemical properties, perform intersection and diversity calculations, assign compound classes, conduct multivariate analyses (e.g., PCA), and produce visualizations such as van Krevelen diagrams, class histograms, PCA score and loading plots, biplots, scree plots, and UpSet plots.