Van Krevelen diagram visualization of high resolution-mass spectrometry metabolomics data with OpenVanKrevelen

Abstract

Introduction

Van Krevelen (VK) diagrams provide a promising but uncommon solution to a number of challenges associated with the visualization of metabolomics data. VK diagrams are created by plotting H:C ratios against O:C ratios of the compounds in a chemical mixture.

Objectives

The aim of this manuscript is to present an open-source software tool and reference map that we have developed to make VK diagrams for visualization of metabolomics data.

Methods

Software was created with a prompt-driven command line user interface and was written using Python 2.7. We empirically derived an accompanying map by plotting where compounds from seven biomolecule types fall within the VK plot space.

Results

We’ve created an easy to use, open source software tool named OpenVanKrevelen for making a range of VK diagrams that is available on GitHub: https://github.com/HegemanLab/VanKrevelenLocal. The empirical mapping approach has produced several improvements from previously published maps.

Conclusions

OpenVanKrevelen provides the metabolomics community with access to a new tool for visualization of complex metabolomics datasets.