Dissemin is shutting down on January 1st, 2025

Published in

SpringerOpen, Journal of Cheminformatics, 1(13), 2021

DOI: 10.1186/s13321-020-00477-w

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patRoon: open source software platform for environmental mass spectrometry based non-target screening

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Preprint: archiving allowed
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Postprint: archiving allowed
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Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

AbstractMass spectrometry based non-target analysis is increasingly adopted in environmental sciences to screen and identify numerous chemicals simultaneously in highly complex samples. However, current data processing software either lack functionality for environmental sciences, solve only part of the workflow, are not openly available and/or are restricted in input data formats. In this paper we presentpatRoon, a newRbased open-source software platform, which provides comprehensive, fully tailored and straightforward non-target analysis workflows. This platform makes the use, evaluation and mixing of well-tested algorithms seamless by harmonizing various common (primarily open) software tools under a consistent interface. In addition,patRoonoffers various functionality and strategies to simplify and perform automated processing of complex (environmental) data effectively.patRoonimplements several effective optimization strategies to significantly reduce computational times. The ability ofpatRoonto perform time-efficient and automated non-target data annotation of environmental samples is demonstrated with a simple and reproducible workflow using open-access data of spiked samples from a drinking water treatment plant study. In addition, the ability to easily use, combine and evaluate different algorithms was demonstrated for three commonly used feature finding algorithms. This article, combined with already published works, demonstrate thatpatRoonhelps make comprehensive (environmental) non-target analysis readily accessible to a wider community of researchers.