Untargeted Metabolomics for Integrative Taxonomy: Metabolomics, DNA Marker-Based Sequencing, and Phenotype Bioimaging

Author:

Peters Kristian123ORCID,Blatt-Janmaat Kaitlyn L.34,Tkach Natalia2ORCID,van Dam Nicole M.156ORCID,Neumann Steffen12ORCID

Affiliation:

1. German Centre for Integrative Biodiversity Research (iDiv) Halle-Jena-Leipzig, Puschstrasse 4, 04103 Leipzig, Germany

2. Institute of Biology/Geobotany and Botanical Garden, Martin Luther University Halle-Wittenberg, Am Kirchtor 1, 06108 Halle, Germany

3. Bioinformatics and Scientific Data, Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany

4. Department of Chemistry, University of New Brunswick, Fredericton, NB E3B 5A3, Canada

5. Institute of Biodiversity, Friedrich Schiller University Jena, Dornburgerstraße 159, 07743 Jena, Germany

6. Plants Biotic Interactions, Leibniz Institute of Vegetable and Ornamental Crops (IGZ), Theodor-Echtermeyer-Weg 1, 14979 Großbeeren, Germany

Abstract

Integrative taxonomy is a fundamental part of biodiversity and combines traditional morphology with additional methods such as DNA sequencing or biochemistry. Here, we aim to establish untargeted metabolomics for use in chemotaxonomy. We used three thallose liverwort species Riccia glauca, R. sorocarpa, and R. warnstorfii (order Marchantiales, Ricciaceae) with Lunularia cruciata (order Marchantiales, Lunulariacea) as an outgroup. Liquid chromatography high-resolution mass-spectrometry (UPLC/ESI-QTOF-MS) with data-dependent acquisition (DDA-MS) were integrated with DNA marker-based sequencing of the trnL-trnF region and high-resolution bioimaging. Our untargeted chemotaxonomy methodology enables us to distinguish taxa based on chemophenetic markers at different levels of complexity: (1) molecules, (2) compound classes, (3) compound superclasses, and (4) molecular descriptors. For the investigated Riccia species, we identified 71 chemophenetic markers at the molecular level, a characteristic composition in 21 compound classes, and 21 molecular descriptors largely indicating electron state, presence of chemical motifs, and hydrogen bonds. Our untargeted approach revealed many chemophenetic markers at different complexity levels that can provide more mechanistic insight into phylogenetic delimitation of species within a clade than genetic-based methods coupled with traditional morphology-based information. However, analytical and bioinformatics analysis methods still need to be better integrated to link the chemophenetic information at multiple scales.

Funder

German Research Foundation

NSERC

Leibniz Foundation

Open Access Fund of the Leibniz Association

Publisher

MDPI AG

Subject

Plant Science,Ecology,Ecology, Evolution, Behavior and Systematics

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