Category 2 - The submission(s)

The organisers fired up MetFrag and extracted the results from the exported Excel sheet. After converting the identifiers to standard InChIs with OpenBabel, the result list for the submission file was created. The correct compound is ranked at #385, with a score of 0.057.

The bibliographic metadata

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ParticipantID:        sneumann
Category:	      category2
Authors:              Schymanski, Emma(1) and Neumann, Steffen(2)
Affiliations:         (1) Eawag: Swiss Federal Institute of Aquatic Science 
                      and Technology, Überlandstrasse 133, CH-8600 Dübendorf, 
                      Switzerland (2) IPB Halle, Dept. of Stress and 
                      Developmental Biology, Halle, Germany
Automatic pipeline:   yes
Spectral libraries:   no

Abstract
We processed only the LC-MS challenges. The challenge data was converted to
MetFrag query files, and processed with MetFrag v0.9. The resulting
candidate SDF was converted to CSV as submission.


	    

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The actual contribution

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InChI=1S/C20H19NO5/c1-23-17-10-13(11-18(24-2)20(17)25-3)19(22)14-9-12(6-7-15(14)21)16-5-4-8-26-16/h4-11H,21H2,1-3H3	1.0
InChI=1S/C20H19NO5/c1-23-16-10-13(11-17(24-2)19(16)25-3)18-15(7-8-26-20(18)22)12-5-4-6-14(21)9-12/h4-11H,21H2,1-3H3	0.982
InChI=1S/C20H19NO5/c1-3-12-4-9-16-15(10-12)18(23)20(25-11-17(21)22)19(26-16)13-5-7-14(24-2)8-6-13/h4-10H,3,11H2,1-2H3,(H2,21,22)	0.954
InChI=1S/C20H19NO5/c1-11-8-12(2)17-15(9-11)26-19(13-4-6-14(24-3)7-5-13)20(18(17)23)25-10-16(21)22/h4-9H,10H2,1-3H3,(H2,21,22)	0.951
InChI=1S/C20H19NO5/c1-11-8-12(2)18-15(9-11)17(23)20(25-10-16(21)22)19(26-18)13-4-6-14(24-3)7-5-13/h4-9H,10H2,1-3H3,(H2,21,22)	0.951
InChI=1S/C20H19NO5/c1-11-12(2)16(24-3)7-4-13(11)8-18-20(23)15-6-5-14(9-17(15)26-18)25-10-19(21)22/h4-9H,10H2,1-3H3,(H2,21,22)	0.946
InChI=1S/C20H19NO5/c1-11-7-16(24-3)12(2)6-13(11)8-18-20(23)15-5-4-14(9-17(15)26-18)25-10-19(21)22/h4-9H,10H2,1-3H3,(H2,21,22)	0.95
[... and 2702 more candidates ...]
	    

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