PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data

In this paper, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is comprehensive suite tools and visualization FT-MS data after formula assignment has been performed. These comprise manipulation calculation chemical properties, intersection between multiple lists formulas, diversity, compound classes to multivariate analysis, variety producing van Krevelen diagrams, class histograms, PCA score, loading plots, biplots, scree UpSet plots. The showcased through hot water green tea extracts Scotch whisky FT-ion cyclotron resonance-MS sets. addresses lack single, cohesive toolset researchers perform in programming environment encompassing most recent techniques used field.