SE126:/S1/M1

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Sample Set Information

ID	SE126
Title	Test dataset for MS-DIAL 2.0 and MS-FINDER 2.0
Description	Three validation kits are prepared for the evaluation of MS-DIAL 2.0 and MS-FINDER 2.0. (1) The validation of MS-DIAL chromatogram deconvolution for GC/MS data was performed by six raw data files from five major MS vendors. (2) Software comparison of MS-DIAL against other alternative programs was performed by four raw data files. (3) Software comparison of MS-FINDER against other alternative programs was performed by five EI-MS spectra. The raw files except for Bruker Daltonics and Thermo Fisher Scientific (because of their contracts) can be downloaded.
Authors	Zijuan Lai, Hiroshi Tsugawa, Gert Wohlgemuth, Matthew Mueller, Yuxuan Zheng, Atsushi Ogiwara, Sajjan Mehta, John Meissen, Kohei Takeuchi, Tobias Kind, Peter Beal, Masanori Arita, Oliver Fiehn
Reference	Lai et al. (2018) Nature Methods Jan;15(1):53-56. doi: 10.1038/nmeth.4512
Comment

ID	S1
Title	Euglena gracilis
Organism - Scientific Name	Euglena gracilis
Organism - ID	NCBI taxonomy 3039
Compound - ID
Compound - Source
Preparation
Sample Preparation Details ID
Comment

ID	M1
Title	LECO GC-TOF(MS)
Method Details ID	MS1
Sample Amount	0.5 μl
Comment	The biological sample was Euglena gracilis; analysis procedures were done according to the “LECO GC-TOF MS” protocol from a previous report. Fiehn, O. Curr. Protoc. Mol. Biol. 114, 30.4.1–30.4.32 (2016)

ID	MS1
Title	LECO GC-TOF(MS)
Instrument	Pegasus 4D-C GC-TOFMS
Instrument Type
Ionization	EI
Ion Mode	Positive
Description	Extraction procedures All metabolite extraction procedures were kept on ice, and the quantities for sample aliquots were 25 μL for blood plasma, 5 x 10^6 for cells, 5 mg for tissues, and 2 mL for algae cultures. Metabolites were extracted with 1,000 μL of degassed acetonitrile:isopropanol:water (3:3:2, v/v/v) and then homogenized, centrifuged, decanted, and evaporated. Extracts were cleaned with 500 μL of degassed acetonitrile:water (1:1, v/v) to remove triglycerides and membrane lipids, and evaporated again. For GC-MS analysis, internal standard C8–C30 fatty acid methyl esters were added to determine the retention index. The dried samples were derivatized with 10 μL of methoxyamine hydrochloride (or ethoxyamine hydrochloride) in pyridine and subsequently by 90 μL of MSTFA (or MSTFA-d9) for trimethylsilylation of acidic protons. Analysis procedures were done according to the "LECO GC-TOF MS" protocol from a previous report.
Comment_of_details	Fiehn, O. Curr. Protoc. Mol. Biol. 114, 30.4.1–30.4.32 (2016)