[GENERAL]
AmountOfChains=2
ChainLibrary=fattyAcidChains.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
BasePeakCutoff=0.01%
SpectrumCoverage=10%
ChainCutoff=10%
AlkenylChains=1
RetentionTimePostprocessing=true
SingleChainIdentification=false
ClassSpecificMS1Cutoff=0.01


[HEAD]
!FRAGMENTS
Name=NL_Ethanolamine_43		Formula=$PRECURSOR-C2H5N	Charge=1	MSLevel=2	mandatory=false
Name=Na_phosphate		Formula=H3PO4Na			Charge=1	MSLevel=2	mandatory=false
Name=PEhead_164			Formula=C2H8NO4PNa		Charge=1	MSLevel=2	mandatory=false
Name=NL_PEhead_123		Formula=$PRECURSOR-C2H6NO3P	Charge=1	MSLevel=2	mandatory=false
Name=NL_PEhead_141		Formula=$PRECURSOR-C2H8NO4P	Charge=1	MSLevel=2	mandatory=false
Name=NL_PEhead_163		Formula=$PRECURSOR-C2H7NO4PNa	Charge=1	MSLevel=2	mandatory=false
Name=Precursor			Formula=$PRECURSOR		Charge=1	MSLevel=2	mandatory=true
Name=NL_H2O_WRONG		Formula=C5H15NO4P		Charge=1	MSLevel=2	mandatory=other
Name=PChead_184_WRONG		Formula=C5H15NO4P		Charge=1	MSLevel=2	mandatory=other
Name=NL_trimethylamine_59_WRONG	Formula=$PRECURSOR-C3H9N	Charge=1	MSLevel=2	mandatory=other


!INTENSITIES
Equation=NL_H2O_WRONG+0*$BASEPEAK<0.1*Precursor					mandatory=true
Equation=NL_Ethanolamine_43+0*$BASEPEAK>0.01*$BASEPEAK				mandatory=true
Equation=NL_Ethanolamine_43+0*$BASEPEAK<0.25*Precursor				mandatory=true
Equation=Precursor>0.5*$BASEPEAK						mandatory=true
Equation=NL_trimethylamine_59_WRONG<0.5*$BASEPEAK				mandatory=false
Equation=NL_Ethanolamine_43>NL_PEhead_141					mandatory=false
Equation=PChead_184_WRONG+NL_trimethylamine_59_WRONG<NL_Ethanolamine_43*2	mandatory=true
