[GENERAL]
AmountOfChains=2
ChainLibrary=fattyAcidChains.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
BasePeakCutoff=0.02%
ChainCutoff=50%
RetentionTimePostprocessing=true
SpectrumCoverage=10%


[HEAD]
!FRAGMENTS
Name=Precursor			Formula=$PRECURSOR		Charge=1	MSLevel=2	mandatory=true
Name=PChead_147			Formula=C2H5O4PNa		Charge=1	MSLevel=2	mandatory=false
Name=NL_trimethylamine_59	Formula=$PRECURSOR-C3H9N	Charge=1	MSLevel=2	mandatory=true
Name=NL_PChead_183		Formula=$PRECURSOR-C5H14NO4P	Charge=1	MSLevel=2	mandatory=true
Name=NL_PChead_205		Formula=$PRECURSOR-C5H13NO4PNa	Charge=1	MSLevel=2	mandatory=false
Name=NL_trimethylamine_59_iso	Formula=NL_trimethylamine_59-H	Charge=1	MSLevel=2	mandatory=other
Name=NL_PChead_183_iso		Formula=NL_PChead_183-H		Charge=1	MSLevel=2	mandatory=other
Name=PChead_184_wrong		Formula=C5H15NO4P		Charge=1	MSLevel=2	mandatory=other
Name=NL_PEhead_wrong		Formula=$PRECURSOR-C2H8NO4P	Charge=1	MSLevel=2	mandatory=other

!INTENSITIES
Equation=Precursor>0.9*$BASEPEAK							mandatory=true
Equation=NL_trimethylamine_59>0.05*$BASEPEAK						mandatory=true
Equation=NL_trimethylamine_59*0.7>NL_PChead_183						mandatory=true
Equation=NL_PChead_183*0.5>NL_PChead_205						mandatory=true
Equation=NL_trimethylamine_59_iso<0.05*$BASEPEAK					mandatory=true
Equation=NL_PChead_183_iso<0.05*$BASEPEAK						mandatory=true
Equation=(PChead_147+NL_trimethylamine_59+NL_PChead_183+NL_PChead_205)*4>Precursor	mandatory=true
Equation=2.5*(PChead_147+NL_PChead_183)>PChead_184_wrong				mandatory=true
Equation=NL_trimethylamine_59*2>NL_PEhead_wrong						mandatory=true


[CHAINS]
!FRAGMENTS
Name=NL_Carboxy		Formula=$PRECURSOR-$CHAIN		Charge=1	MSLevel=2	mandatory=false
Name=NL_Carboxy_Na	Formula=$PRECURSOR-$CHAIN+H-Na		Charge=1	MSLevel=2	mandatory=false
Name=NL_Carboxy_Head	Formula=$PRECURSOR-$CHAIN-NC3H9		Charge=1	MSLevel=2	mandatory=false
Name=NL_Carboxy_Head_Na	Formula=$PRECURSOR-$CHAIN-NC3H8Na	Charge=1	MSLevel=2	mandatory=false


[POSITION]
!INTENSITIES
Equation=NL_Carboxy_Head[1]*0.7>NL_Carboxy_Head[2]									mandatory=false
Equation=NL_Carboxy_Head_Na[1]*0.5>NL_Carboxy_Head_Na[2]								mandatory=false
Equation=NL_Carboxy[1]*0.7>NL_Carboxy[2]										mandatory=false
Equation=(NL_Carboxy_Head[1]+NL_Carboxy[1]+NL_Carboxy_Na[1])*0.7>NL_Carboxy_Head[2]+NL_Carboxy[2]+NL_Carboxy_Na[2]	mandatory=false
