Homologue series detection and management in LC-MS data with <i>homologueDiscoverer</i>
Kevin Mildau, Justin J. J. van der Hooft, Mira Flasch, Benedikt Warth, Yasin El Abiead, Gunda Koellensperger, Jürgen Zanghellini, Christoph Büschl
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.