News
March 18th, 2015
The results and winners of CASMI-2014 are now up. March 3rd, 2015
The solutions for CASMI-2014 are now available on the website. January 15th, 2015
The CASMI 2014 Challenges submissions deadline has been extended to February 15th, 2015! September 15th, 2014
The CASMI 2014 Challenges are now officially available ! September 2nd, 2014
All articles of the CASMI 2013 proceedings are now online. April 30, 2014
First announcement at the Analytical Tools for Cutting-edge Metabolomics meeting.
March 18th, 2015
The results and winners of CASMI-2014 are now up. March 3rd, 2015
The solutions for CASMI-2014 are now available on the website. January 15th, 2015
The CASMI 2014 Challenges submissions deadline has been extended to February 15th, 2015! September 15th, 2014
The CASMI 2014 Challenges are now officially available ! September 2nd, 2014
All articles of the CASMI 2013 proceedings are now online. April 30, 2014
First announcement at the Analytical Tools for Cutting-edge Metabolomics meeting.
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.