News
July 31st, 2014
The first articles appeared in the proceedings. Feb 3rd, 2014
The organising committee has declared the winners. Jan 15th, 2014
The automatic evaluation results are out. Jan 15th, 2014
Check the authors information on the proceedings page. Jan 1st, 2014
The solutions are online. Dec. 3, 2013
The submission deadline is approaching fast! Please email submissions to casmi2013@massbank.jp Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available! Sept. 24, 2013
The rules and challenge data pages have been updated. Sept. 2, 2013
The CASMI 2013 Challenges have been officially released! August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd!
July 31st, 2014
The first articles appeared in the proceedings. Feb 3rd, 2014
The organising committee has declared the winners. Jan 15th, 2014
The automatic evaluation results are out. Jan 15th, 2014
Check the authors information on the proceedings page. Jan 1st, 2014
The solutions are online. Dec. 3, 2013
The submission deadline is approaching fast! Please email submissions to casmi2013@massbank.jp Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available! Sept. 24, 2013
The rules and challenge data pages have been updated. Sept. 2, 2013
The CASMI 2013 Challenges have been officially released! August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd!
Example data (and solution)
Category 2 - The submission
MetFrag was used to calculate the example submission and the results were extracted 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.Example Metadata Submission
ParticipantID: sneumann
Category: category2
Authors: Schymanski, Emma(1) and Neumann, Steffen(2)
Affiliations: (1) Eawag: Swiss Federal Institute of Aquatic Science
and Technology, Dübendorf,
Switzerland (2) IPB Halle, Dept. of Stress and
Developmental Biology, Halle, Germany
Automatic methods: yes
Abstract
The challenge peak lists were converted to
MetFrag query files, and processed with MetFrag.
The results were extracted from the exported Excel sheet and
the identifiers were converted to standard InChIs with OpenBabel.
The resulting InChIs and scores were adjusted for
submission to CASMI.
Example Challenge Submission
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 ...]The file can be downloaded here.