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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.

Analytical Method Details Information

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).

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