ParticipantID:        schymane
Category:             category1
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:   yes
Spectral libraries:   no


Abstract:

We processed Category 1 challenges 1-6 again with MOLGEN-MS/MS, using
CHNOPS, as the errors used before were too optimistic.  We used MS
accuracy 5 ppm and MS/MS accuracy 60 ppm, but no other parameters were
adjusted.  For Challenges 2, 4 and 6 we used the recalibrated data,
for 1, 3 and 5 the original data (as Challenge 5 was outside the 5 ppm
range in the recalibrated data).

We submitted the formulas generated with these settings, using the
combined match value as the score.

Where multiple MS/MS files were available we combined them to get the
maximum number of peaks, using the peak of highest intensity where the
same peak occurred more than once. As the score was not weighted by
intensity, this should make no difference to the outcome.  For the
revised entries of Chal 1-6, we also removed isotope peaks from the
MSMS, where these were recognisable as such. If in doubt, these were
left in.