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

Ezra Kitson, Will Kew, Wen Ding, Nicholle G.A. Bell

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is a comprehensive suite of tools for analysis and visualization 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 visualization tools producing van Krevelen diagrams, class histograms, PCA score, and loading plots, biplots, scree plots, and UpSet plots. The library is showcased through analysis of hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS data sets. PyKrev addresses the 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.

Original languageEnglish
Pages (from-to)1263-1267
Number of pages5
JournalJournal of the American Society for Mass Spectrometry
Volume32
Issue number5
Early online date27 Apr 2021
DOIs
Publication statusPublished - 5 May 2021

Fingerprint

Dive into the research topics of 'PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data'. Together they form a unique fingerprint.

Cite this