Additional file 2. Reference compounds for producing tandem mass spectral libraries.

Additional file 2. Reference compounds for producing tandem mass spectral libraries.

Study Characterization of the physiological variations of the metabolome in algae exposed to 3 different abiotic stress (salt concentration). Dataset The dataset contains 12 mzXML files created from Agilent RAW GC-MS file. 4 replicats per conditions: i) Condition 01: Fresh water strain in 1.6 ppt NaCl; ii) Condition 02: Fresh water strain in 32 ppt NaCl; iii) Condition 03: Sea water strain in 32 ppt NaCl. Workflow The workflow consists of the following steps: preprocessing with metaMS (runGC function) then Golm Metabolom Databases online search for annotation. The peakspectra.msp file can be exported and search locally against NIST database with MSsearch software (see "how to" section on W4M portal). The dataMatrix generated by metaMS is used for PCA analysis. Comments Please note that, the original publication of the study by Dittami et al do not include the presented GCMS data or their multivariate interpretation.

The genus Lavandula L. (Lamiaceae) comprises 40 species, of which only a few are used to extract essential oils for perfume and detergent industries. To date, the compound diversity of Lavandula essential oils, and most notably terpene variation amongst species, is poorly documented. In this work, we report the diversity of terpene content in 33 accessions from the subgenera Lavandula and Fabricia. We used these terpenes to distinguish subgenera and sections and to find autapomorphic and synapomorphic traits as taxonomic markers. We demonstrate that terpene composition is not appropriate for phylogenetic reconstruction and chemotaxonomy in Lavandula, but we show nevertheless that terpene diversity allow for distinguishing the two subgenera, Lavandula and Fabricia and for separating the sections, respectively i/Dentatae, Stoechas and Lavandula, and ii/Pterostoechas, Chaetostachys, Subnudae and Hasikenses. Furthermore, amongst terpenes with putative ecological roles, we found that camphor, 1,8-cineole and carvacrol are synapomorphic traits, or at least markers respective of each subgenus, that trans-α-necrodol is an autapomorphic trait of L. stoechas subsp. luisieri and that linalool is either a symplesiomorphic trait or a homoplasic trait. Based on these results, we propose evolutionary hypotheses and future work directions relative to the putative ecological role of these terpenes in other species and to terpene biosynthesis studies in Lavandula.

The genus Lavandula L. (Lamiaceae) comprises 40 species, of which only a few are used to extract essential oils for perfume and detergent industries. To date, the compound diversity of Lavandula essential oils, and most notably terpene variation amongst species, is poorly documented. In this work, we report the diversity of terpene content in 33 accessions from the subgenera Lavandula and Fabricia. We used these terpenes to distinguish subgenera and sections and to find autapomorphic and synapomorphic traits as taxonomic markers. We demonstrate that terpene composition is not appropriate for phylogenetic reconstruction and chemotaxonomy in Lavandula, but we show nevertheless that terpene diversity allow for distinguishing the two subgenera, Lavandula and Fabricia and for separating the sections, respectively i/Dentatae, Stoechas and Lavandula, and ii/Pterostoechas, Chaetostachys, Subnudae and Hasikenses. Furthermore, amongst terpenes with putative ecological roles, we found that camphor, 1,8-cineole and carvacrol are synapomorphic traits, or at least markers respective of each subgenus, that trans-α-necrodol is an autapomorphic trait of L. stoechas subsp. luisieri and that linalool is either a symplesiomorphic trait or a homoplasic trait. Based on these results, we propose evolutionary hypotheses and future work directions relative to the putative ecological role of these terpenes in other species and to terpene biosynthesis studies in Lavandula.