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	S4
Title	mouse plasma
Organism - Scientific Name	Mus musculus
Organism - ID	NCBI taxonomy 10090
Compound - ID
Compound - Source
Preparation	Eight-weeks-old female C57BL/6J mice were purchased from CLEA Japan (Tokyo, Japan). Twenty mice were intraperitoneally injected with LPS from Escherichia coli O111:B4 (L2630; Sigma-Aldrich Co, St. Louis, MI, USA) at 1 mg/kgBW to induce inflammation. Half of the 20 mice were sacrificed 1 h after the LPS treatment, and the remaining 10 mice were sacrificed 24 h after the treatment. Eight mice were intraperitoneally injected with 200 μL of phosphate buffered saline (PBS) alone as a negative control, and were sacrificed 1 h after the treatment. The blood obtained was immediately treated with sodium heparin, centrifuged at 3000× for 10 min at 4°C, and then the supernatant was collected as the plasma. The plasma was transferred to a 1.5 mL Eppendorf tube, frozen rapidly with liquid N2, and stored at − 80°C until analysis.
Sample Preparation Details ID
Comment	Tsugawa, H. et al. J. Biosci. Bioeng. 112, 292–298 (2011).

ID	M1
Title	Shimadzu GC-Q(MS)
Method Details ID	MS4
Sample Amount	1 μL
Comment	Tsugawa, H. et al. J. Biosci. Bioeng. 112, 292–298 (2011).

ID	MS4
Title	Shimadzu GC-Q(MS)
Instrument	GC:GC-2010 Plus MS:QP2010 Ultra
Instrument Type
Ionization	EI
Ion Mode	Positive
Description	Shimadzu GC-Q(MS): The raw data were obtained from previously reported data
Comment_of_details	Tsugawa, H. et al. J. Biosci. Bioeng. 112, 292–298 (2011).

ID	D1
Title	Data Processing
Data Analysis Details ID	DS1
Recommended decimal places of m/z
Comment

ID	DS1
Title	Datasets upload
Description	1. Dataset for the validation of MS-DIAL chromatogram deconvolution 2. Dataset for software comparison (for MS-DIAL 2.0) 3. Dataset for software comparison (for MS-FINDER 2.0)
Comment_of_details

SE126:/S4/M1/D1

Sample Set Information