Category 1 - The submissions

The first participant used a molecular formula calculator to obtain this result. The correct formula, C₂₀H₂₀NO₅ is ranked #35 out of 172, with a (normalized) score of 0.0114.

The second participant knew how to make use of the isotopic pattern and obtained this result. The correct formula C₂₀H₂₀NO₅ is ranked first out of 331, with a score of 0.972.

The third participant used the isotope pattern and the MS/MS to obtain the correct neutral formula C₂₀H₁₉NO₅ in top place with a score of 0.581.

A fourth potential participant determined the correct formula with score 1 and would have won the contest, but missed the submission deadline - try again for CASMI 2014!

Example Metadata Submission

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ParticipantID:        schymane
Category:             category1
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
MOLGEN-MS/MS was used with the peak lists provided. Where no
evidence of halogens was present, the elements CHNOPS were chosen. 
Default parameters were MS accuracy 5 ppm, MS/MS accuracy 10
ppm, using the existence filter and allowing "OEI" ions to explain
MS/MS peaks. The option to use positive or negative ionisation was
taken from the information on the web, using +H for positive and -H
for negative. Multiple MS/MS files were combined them to get the 
maximum number of peaks, using the peak of highest intensity
The combined match value was used as the score.
 
	    

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Example Challenge Submission

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C20H19NO5	0.58128
C5H15N13O6	0.41143
C21H15N5O	0.32911
C4H19N9O10	0.27592
C6H11N17O2	0.19002
C2H7N23	0.09254
 
		

The file can be downloaded here.

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