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

Abstract

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. homologueDiscoverer is freely available at GitHub https://github.com/kevinmildau/homologueDiscoverer. Supplementary data are available at Bioinformatics online.