ParticipantID:        mgerlich
Category:             category2
Authors:              Michael Gerlich
Affiliations:         IPB Halle, Dept. of Stress and Developmental Biology,
Halle, Germany
Automatic pipeline:   yes
Spectral libraries:   yes

Abstract

All category2 challenges were converted into MetFusion specific query
files, containing the exact mass of the precursor ion as well as a
merged peaklist from the spectra with varying collision energies (where
applicable). The use of merged spectra is recommended by the MassBank
spectral library, which was used as reference library for spectra. The
instrument filter was set to use only ESI instruments, thus retrieving
no spectra from EI ionization or other ionization types.
The resulting candidate lists were treated with an InChIKey-based filter
which removes duplicate structures based on connectivity information.
The newly ranked candidates were stored in an SDF file which was
converted to a text file containing the corresponding SMILES and scoring
information as submission.
The challenge data was processed with the command line version of MetFusion.