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
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)