PNNL

Abstract

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