News

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!

August 29, 2013
The CASMI 2012 poster will be presented in Langenau in November 2013


Categories 1 and 3: Best Molecular Formula

Category 1: Best Molecular Formula LC/MS

Based on the full scan, tandem MS and/or MSn data, the goal is to determine the correct molecular formula using any information in the spectral data. You may use any heuristics, or try to find the isotopic fine structure - whatever you like!

Category 3: Best Molecular Formula GC/MS

Based on the GC/EI-MS spectra provided, the goal is to determine the correct molecular formula using any information you like from the spectral data.

Submission format:

For each unknown compound, please submit a plain text, tab separated file with one molecular formula per line. The score/probability/rank should be included in a second column. The scores should be non-negative with a higher score corresponding to a more likely candidate formula for the evaluation to work properly. Any further information can be included as additional columns but will be ignored. Please do not put any headers or row names in these files. The neutral molecular formula of the compound should be reported. Remember to save the file name in the format <participant>-<category>-<challenge>.txt .