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Oxford University Press, Bioinformatics, 22(38), p. 5139-5140, 2022

DOI: 10.1093/bioinformatics/btac647

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Homologue series detection and management in LC-MS data with homologueDiscoverer

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

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Data provided by SHERPA/RoMEO

Abstract

Abstract Summary Untargeted metabolomics data analysis is highly labour intensive and can be severely frustrated by both experimental noise and redundant features. Homologous polymer series is a particular case of features that can either represent large numbers of noise features or alternatively represent features of interest with large peak redundancy. Here, we present homologueDiscoverer, an R package that allows for the targeted and untargeted detection of homologue series as well as their evaluation and management using interactive plots and simple local database functionalities. Availability and implementation homologueDiscoverer is freely available at GitHub https://github.com/kevinmildau/homologueDiscoverer. Supplementary information Supplementary data are available at Bioinformatics online.