#
# data file containing mz intensity peak pairs (one per line)
#
PeakListPath = example_data.txt

#
# database parameters -> how to retrieve candidates
# 
#
MetFragDatabaseType = PubChem
NeutralPrecursorMolecularFormula = C9H11Cl3NO3PS
NeutralPrecursorMass = 348.926284
#IonizedPrecursorMass = 349.93356

#
# peak matching parameters
#
FragmentPeakMatchAbsoluteMassDeviation = 0.001
FragmentPeakMatchRelativeMassDeviation = 5
PrecursorIonMode = 1
IsPositiveIonMode = True

#
# scoring parameters
#
MetFragScoreTypes = FragmenterScore
MetFragScoreWeights = 1.0

#
# output
# SDF, XLS, CSV, ExtendedXLS, ExtendedFragmentsXLS
#
MetFragCandidateWriter = XLS
SampleName = example_1
ResultsPath = .

#
# following parameteres can be kept as they are
#
MaximumTreeDepth = 2
MetFragPreProcessingCandidateFilter = UnconnectedCompoundFilter
MetFragPostProcessingCandidateFilter = InChIKeyFilter
# NumberThreads = 1