Аннотация:Using the omics approach in plant analysis allows us to solve a wide range of different problems: from the search of potential bioactive substances to botanic classification tasks. Due to the specifics of plant raw materials, the metabolomics approach turns out to be most convenient for providing plant phenotype studies. In our work, we provide a workflow for classification and marker compounds discovery tasks through the example of <I>Humulus lupulus</I>. Here we tried to combine data obtained during LC-MS/MS profiling of hops pellets samples with genetic classification data based on EST-SSR to subset metabolites, that characterize one of the genetic groups. In this study, 18 cultivars of hop pellets were analyzed during the experiment using Agilent UHPLC-MS-Q-TOF system. The extraction of homogenized pellets was utilized with methanol using an ultrasonic bath. Peak picking and chromatogram alignment were performed. Obtained peaks table was then processed with various R packages for missing value filling, signal correction, filtration, and annotation of experimental data. Marker compounds were selected according to three statistical conditions. Finally, we got 30 <I>Humulus lupulus</I> marker compounds suitable for sample classification with information about their putative structure provided.
