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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

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The raw data files are available at DROP Met web site in PRIMe database of RIKEN.

Sample Information

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).

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