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.