SE126:/MS2

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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	MS2
Title	Agilent GC-Q(MS)
Instrument	Agilent GC-quadrupole MS
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. The biological sample was NIST standard human plasma; analysis procedures were done according to the “Agilent GC-Quadrupole MS” protocol from a previous report.
Comment_of_details	Fiehn, O. Curr. Protoc. Mol. Biol. 114, 30.4.1–30.4.32 (2016)