Wolfram Gronwald

Metabodeconplus—An R Package for Automated Deconvolution and Alignment of 1D NMR Metabolomics Data

Background: In one-dimensional NMR spectra of complex biofluids such as urine and plasma, extensive signal overlap obscures individual metabolite signals. Resolving this overlap by deconvolution is only the first step: turning a set of spectra into a table for subsequent statisti...

FastRet: Fast andSimple Retention Time Predictionin Liquid Chromatography

Abstract Feature annotation in liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics remains challenging. Retention time (RT) prediction can support candidate prioritization and improve annotation confidence. Here, we present FastRet, an R package predicti...