SE127:/S1

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Sample Set Information

ID	TSE6
Title	MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis
Description	Data-independent acquisition (DIA) in liquid chromatography (LC) coupled to tandem mass spectrometry (MS/MS) provides comprehensive untargeted acquisition of molecular data. We provide an open-source software pipeline, which we call MS-DIAL, for DIA-based identification and quantification of small molecules by mass spectral deconvolution. For a reversed-phase LC-MS/MS analysis of nine algal strains, MS-DIAL using an enriched LipidBlast library identified 1,023 lipid compounds, highlighting the chemotaxonomic relationships between the algal strains.
Authors	Hiroshi Tsugawa, Tomas Cajka, Tobias Kind, Yan Ma, Brendan Higgins, Kazutaka Ikeda, Mitsuhiro Kanazawa, Jean VanderGheynst, Oliver Fiehn & Masanori Arita
Reference	Tsugawa et al. (2015) Nature Methods 12(6):523–526
Comment

ID	S1
Title	Chlamydomonas reinhardtii
Organism - Scientific Name	Chlamydomonas reinhardtii
Organism - ID	NCBI taxonomy 3055
Compound - ID
Compound - Source
Preparation	The cultivation procedure of Chlamydomonas reinhardtii followed our previous report. The C. reinhardtii CC125 strain was streaked out from cryopreserved stock and cultivated in 75 mL TAP medium in 125 mL shake flasks at 25 °C under constant illumination with cool-white fluorescent bulbs at a fluence rate of 70 µmol m−2 s−1 and with continuous stirring (100 rpm). Four independent cultures were used for this study.
Sample Preparation Details ID	SS1
Comment

ID	SS1
Title	The quenching procedure of algae strains.
Description	One mL cell suspensions were injected into 1 mL of –80 °C cold quenching solution composed of 70% methanol in water, centrifuged at 12,000 g for 2 min, and pellets were lyophilized and stored at −80 °C until further analysis. The same quenching procedure was used for all algae strains.
Comment_of_details