24.10.2019

The central aim in ecometabolomics 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 insufficient bioinformatic methods to analyze the big data. In this study, IPB researchers together with colleagues from the Netherlands present an interdisciplinary methodological framework that improves subsequent ecometabolomics analyses as it allows a better understanding of chemodiversity and deeper insight into biochemical processes than metabolite fingerprinting alone. By reusing and extending a representative dataset of bryophytes with their bioinformatic framework, the authors were able to differentiate species based on automated compound classification. Their study allowed detailed insights into the ecological roles of biochemical constituents of bryophytes with regard to seasonal variations. They demonstrated that compound classification can be improved with adding constitutive reference spectra to existing spectral libraries. Also, they showed that generalization on compound classes improves understanding of molecular ecological functioning and can be used to generate new research hypotheses.

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. DOI: 10.3390/metabo9100222