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


Results in Category 3

Summary of Rank by Challenge and Participant

Unfortunately we did not receive any external submissions for this category. The challenges were approached in as unbiased a way as possible, without adjusting the scoring to obtain optimal results. Nevertheless, the results could be be quite different if these challenges were undertaken by an independent lab.

schymane
eims_challenge1 1
eims_challenge2 1
eims_challenge3 1
eims_challenge4 1
eims_challenge5 1
eims_challenge6 1
eims_challenge7 1
eims_challenge8 1
eims_challenge9 1
eims_challenge10 1
eims_challenge11 4
eims_challenge12 1
eims_challenge13 1
eims_challenge14 1
eims_challenge15 1
eims_challenge16 1

Participant information and abstracts

ParticipantID:        schymane
Category:             category3
Authors:              Schymanski, Emma(1) and Meringer, Markus (2)
Affiliations:         (1) Eawag: Swiss Federal Institute of Aquatic Science and 
                      Technology, Überlandstrasse 133, CH-8600 Dübendorf, 
                      Switzerland (2) DLR: German Aerospace Centre,
                      Münchnerstrasse 20, D-82234 Oberpfaffenhofen-Wessling,
                      Germany

Automatic pipeline:   partially
Spectral libraries:   yes

Abstract:

We processed Category 3 challenges with the MOLGEN-MS module
"MolForm", using classifier information from both MOLGEN-MS and the
NIST library to restrict the elements. The isotope pattern match was
used to score the formula matches.  As the score from MolForm is a
"deviation" where larger the score = worse match, we converted these
to a "the bigger the better" score by (100-deviation)/100 to match the
CASMI scoring requirements.  Exact element / classifier restrictions
used will be explained in the full paper.  For Challenges 11 and 12,
the M+ ions were not present. We used the "ElCoCo" moldule to
calculate the formulas for these cases, which matches the full
spectrum not just the isotope pattern. This returns a value 
between 0 and 100; we divided the ElCoCo score by 100 to make this
semi-consistent with the MolForm scores modified above.

Details per Challenge and Participant. See legend at bottom for more details

The table is also available as CSV download

participant category challenge rank tc bc wc ec rrp p wbc wwc wec wrrp
schymane category3 eims_challenge1 1 5 0 4 1 1.00 0.20 0.00 0.80 0.00 1.00
schymane category3 eims_challenge2 1 2 0 1 1 1.00 0.50 0.00 0.50 0.00 1.00
schymane category3 eims_challenge3 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge4 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge5 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge6 1 2 0 1 1 1.00 0.50 0.00 0.50 0.00 1.00
schymane category3 eims_challenge7 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge8 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge9 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge10 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge11 4 15 3 11 1 0.79 0.07 0.20 0.73 0.00 0.80
schymane category3 eims_challenge12 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge13 1 5 0 4 1 1.00 0.21 0.00 0.79 0.00 1.00
schymane category3 eims_challenge14 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge15 1 1 0 0 1 1.00 0.00 0.00 0.00 1.00
schymane category3 eims_challenge16 1 8 0 7 1 1.00 0.13 0.00 0.87 0.00 1.00

Table legend:

rank
Absolute rank of correct solution
tc
Total number of candidates
bc
Number of candidates with a score better than correct solution
wc
Number of candidates with a score worse than correct solution
ec
Number of candidates with same score as the correct solution
rrp
Relative ranking position (1.0 is good, 0.0 is not)
p
Score of correct solution
wbc
Sum of scores better than correct solution
wwc
Sum of scores worse than correct solution
wec
Sum of scores equal to correct solution
wrrp
RRP weighted by the scores (1 is good)