ParticipantID:        schymane
Category:             category2
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:   no
Spectral libraries:   no (or very limited)

Abstract:

There is no specific MOLGEN for LC-MS/MS yet.
Thus, Category 2 challenges only have answers where the formula and
specific substructure information was clear.  There, we used structure
generation with either MOLGEN 3.5 or 5.0, adding the substructures
from spectral interpretation manually.  We then came up with consensus
scores using the steric energy of the candidates calculated with
MOLGEN-QSPR and scores from in silico fragmentation with MetFrag.  
The MOLGEN 5.0 file went through an additional conversion with OpenBabel
so that MetFrag could handle the aromaticity properly.  Challenge 16
MetFrag results were calculated with the command line version and has
slightly different scoring to the rest. For the same challenge, the
minimum of 3 QSPR calculations was also used.

Challenges 1-6, 12, 16: no submissions.
MOLGEN 3.5: Challenges 10, 11, 13, 15, 17.
MOLGEN 5.0: Challenge 14.