Next Article in Journal
Metabolomic Profiling and Cytotoxic Tetrahydrofurofuran Lignans Investigations from Premna odorata Blanco
Previous Article in Journal
Sphingolipid Metabolism Perturbations in Rett Syndrome
Open AccessArticle

Chemical Diversity and Classification of Secondary Metabolites in Nine Bryophyte Species

1
Leibniz Institute of Plant Biochemistry, Bioinformatics and Scientific Data, Weinberg 3, 06120 Halle (Saale), Germany
2
Division of Analytical Biosciences, Leiden Academic Centre for Drug Research (LACDR), Leiden University, 2333 CC Leiden, The Netherlands
3
Division of Systems Biomedicine and Pharmacology, Leiden Academic Centre for Drug Research (LACDR), Leiden University, 2333 CC Leiden, The Netherlands
4
German Centre for Integrative Biodiversity Research (iDiv) Halle-Jena-Leipzig, Deutscher Platz 5e, 04103 Leipzig, Germany
*
Author to whom correspondence should be addressed.
Metabolites 2019, 9(10), 222; https://doi.org/10.3390/metabo9100222
Received: 23 August 2019 / Revised: 1 October 2019 / Accepted: 8 October 2019 / Published: 11 October 2019
(This article belongs to the Special Issue Ecometabolomics)
The central aim in ecometabolomics and chemical ecology is to pinpoint chemical features that explain molecular functioning. The greatest challenge is the identification of compounds due to the lack of constitutive reference spectra, the large number of completely unknown compounds, and bioinformatic methods to analyze the big data. In this study we present an interdisciplinary methodological framework that extends ultra-performance liquid chromatography coupled to electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC/ESI-QTOF-MS) with data-dependent acquisition (DDA-MS) and the automated in silico classification of fragment peaks into compound classes. We synthesize findings from a prior study that explored the influence of seasonal variations on the chemodiversity of secondary metabolites in nine bryophyte species. Here we reuse and extend the representative dataset with DDA-MS data. Hierarchical clustering, heatmaps, dbRDA, and ANOVA with post-hoc Tukey HSD were used to determine relationships of the study factors species, seasons, and ecological characteristics. The tested bryophytes showed species-specific metabolic responses to seasonal variations (50% vs. 5% of explained variation). Marchantia polymorpha, Plagiomnium undulatum, and Polytrichum strictum were biochemically most diverse and unique. Flavonoids and sesquiterpenoids were upregulated in all bryophytes in the growing seasons. We identified ecological functioning of compound classes indicating light protection (flavonoids), biotic and pathogen interactions (sesquiterpenoids, flavonoids), low temperature and desiccation tolerance (glycosides, sesquiterpenoids, anthocyanins, lactones), and moss growth supporting anatomic structures (few methoxyphenols and cinnamic acids as part of proto-lignin constituents). The reusable bioinformatic framework of this study can differentiate species based on automated compound classification. Our study allows detailed insights into the ecological roles of biochemical constituents of bryophytes with regard to seasonal variations. We demonstrate that compound classification can be improved with adding constitutive reference spectra to existing spectral libraries. We also show that generalization on compound classes improves our understanding of molecular ecological functioning and can be used to generate new research hypotheses.
Keywords: ecometabolomics; mosses; bryophytes; chemodiversity; biodiversity; compound classes; classification; chemical ecology; data-dependent acquisition; clustering; massbank ecometabolomics; mosses; bryophytes; chemodiversity; biodiversity; compound classes; classification; chemical ecology; data-dependent acquisition; clustering; massbank
MDPI and ACS Style

Peters, K.; Treutler, H.; Döll, S.; Kindt, A.S.D.; Hankemeier, T.; Neumann, S. Chemical Diversity and Classification of Secondary Metabolites in Nine Bryophyte Species. Metabolites 2019, 9, 222.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop