[GENERAL]
AmountOfChains=3
ChainLibrary=fattyAcidChains.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
BasePeakCutoff=1%
ChainCutoff=30%
SpectrumCoverage=25%
RetentionTimePostprocessing=true
RetentionTimeParallelSeries=false


[HEAD]
!FRAGMENTS
Name=Precursor			Formula=$PRECURSOR		Charge=1	MSLevel=2	mandatory=other
Name=NL_NH3			Formula=$PRECURSOR-NH3		Charge=1	MSLevel=2	mandatory=false
Name=NL_NH3_H2O			Formula=$PRECURSOR-NH3-H2O	Charge=1	MSLevel=2	mandatory=false
Name=NL_trimethylamine_59_WRONG	Formula=$PRECURSOR-C3H9N	Charge=1	MSLevel=2	mandatory=other
Name=PChead_184_WRONG		Formula=C5H15NO4P		Charge=1	MSLevel=2	mandatory=other
Name=NL_PEhead_141		Formula=$PRECURSOR-C2H8NO4P	Charge=1	MSLevel=2	mandatory=other

!INTENSITIES
Equation=Precursor<0.5*$BASEPEAK				mandatory=true
Equation=NL_trimethylamine_59_WRONG<0.25*$BASEPEAK		mandatory=true
Equation=PChead_184_WRONG<0.25*$BASEPEAK			mandatory=true
Equation=PChead_184_WRONG<Precursor+3*NL_NH3+3*NL_NH3_H2O	mandatory=true
Equation=NL_PEhead_141<0.25*$BASEPEAK				mandatory=true
Equation=NL_PEhead_141<Precursor+3*NL_NH3+3*NL_NH3_H2O		mandatory=true


[CHAINS]
!FRAGMENTS
Name=Carboxy_OH		Formula=$CHAIN-OH		Charge=1	MSLevel=2	mandatory=false
Name=Carboxy_H2O_OH	Formula=$CHAIN-H3O2		Charge=1	MSLevel=2	mandatory=false
Name=NL_Carboxy_NH3	Formula=$PRECURSOR-$CHAIN-NH3	Charge=1	MSLevel=2	mandatory=true
Name=MG_fragment_IS	Formula=$CHAIN+C3D5O		Charge=1	MSLevel=2	mandatory=false
Name=MG_fragment	Formula=$CHAIN+C3H5O		Charge=1	MSLevel=2	mandatory=false

!INTENSITIES
Equation=NL_Carboxy_NH3>0.01*$BASEPEAK							mandatory=true
Equation=NL_Carboxy_NH3>PChead_184_WRONG+NL_trimethylamine_59_WRONG+Precursor*0.01	mandatory=true
Equation=NL_Carboxy_NH3*1.5>MG_fragment+NL_Carboxy_NH3*0				mandatory=true
Equation=NL_Carboxy_NH3>Carboxy_H2O_OH+NL_Carboxy_NH3*0					mandatory=true
Equation=NL_Carboxy_NH3>Carboxy_OH+NL_Carboxy_NH3*0					mandatory=true






