文章基本信息

标题：Computational workflow to study the seasonal variation of secondary metabolites in nine different bryophytes
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作者：Kristian Peters ; Karin Gorzolka ; Helge Bruelheide 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2018
卷号：5
DOI：10.1038/sdata.2018.179
语种：English
出版社：Nature Publishing Group
摘要：In Eco-Metabolomics interactions are studied of non-model organisms in their natural environment and relations are made between biochemistry and ecological function. Current challenges when processing such metabolomics data involve complex experiment designs which are often carried out in large field campaigns involving multiple study factors, peak detection parameter settings, the high variation of metabolite profiles and the analysis of non-model species with scarcely characterised metabolomes. Here, we present a dataset generated from 108 samples of nine bryophyte species obtained in four seasons using an untargeted liquid chromatography coupled with mass spectrometry acquisition method (LC/MS). Using this dataset we address the current challenges when processing Eco-Metabolomics data. Here, we also present a reproducible and reusable computational workflow implemented in Galaxy focusing on standard formats, data import, technical validation, feature detection, diversity analysis and multivariate statistics. We expect that the representative dataset and the reusable processing pipeline will facilitate future studies in the research field of Eco-Metabolomics.