Abstract:Study: Characterization of the coffee leaves metabolome composition in 9 species of Coffea (Rubiaceae) collected at 5 dates in 2016 (January – March - July- September – December) after aqueous extraction. A total of 169 samples (including 147 individual samples, 8 blanks and 14 QC pools) were analysed by reversed-phase (C18) liquid chromatography (LCMS) coupled to high-resolution mass. Dataset: In this study, a metabolomics analysis was conducted on 9 species of Coffea leaves using LC-HRMS in electrospray (ESI) positive mode. LC was carried out using reversed phase mode (C18 Poroshell column, Agilent Technologies) and 6520 ESI-QTOF high-resolution mass spectrometer (Agilent Technologies). A total of 1637 features were found and used for the statistical approach study. Workflow: The workflow consists of the following steps: preprocessing with XCMS, pre-annotation with CAMERA, variable filtering (sample mean over blank mean ratio), correction of signal drift (loess model built on QC pools), variable filtering (QC coefficent of variation 0.001), univariate hypothesis testing (FDR < 0.05), OPLS(-DA) modelling of species and date of collection, feature selection, clustering of samples and variables (heatmap). Comments: For a comprehensive analysis of the dataset (starting from the preprocessing of the raw files and including all detected features in the subsequent steps), please see the companion ‘W4M00007_Coffea_leaves’ reference history.

size:6Go format:Workflow4Metabolomics Galaxy histories