[GENERAL]
AmountOfChains=2
ChainLibrary=fattyAcidChains.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
BasePeakCutoff=0.1%
ChainCutoff=20%
SpectrumCoverage=10%
RetentionTimePostprocessing=true

[HEAD]
!FRAGMENTS
Name=Precursor			Formula=$PRECURSOR		Charge=1	MSLevel=2	mandatory=false
Name=NL_PEhead_141		Formula=$PRECURSOR-C2H8NO4P	Charge=1	MSLevel=2	mandatory=true
Name=NL_PEhead_163_WRONG	Formula=$PRECURSOR-C2H7NO4PNa	Charge=1	MSLevel=2	mandatory=other

!INTENSITIES
Equation=NL_PEhead_141>Precursor		mandatory=true
Equation=NL_PEhead_141*0.25>NL_PEhead_163_WRONG	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		Formula=$PRECURSOR-$CHAIN	Charge=1	MSLevel=2	mandatory=false
Name=NL_Ketene		Formula=$PRECURSOR-$CHAIN+H2O	Charge=1	MSLevel=2	mandatory=false
Name=NL_Ketene_Head	Formula=NL_PEhead_141-$CHAIN+H2O	Charge=1	MSLevel=2	mandatory=true

!INTENSITIES
Equation=NL_Ketene_Head>0.10*Precursor			mandatory=true
Equation=Carboxy_H2O_OH+0*NL_PEhead_141<NL_PEhead_141	mandatory=true
Equation=NL_Ketene_Head*4>Carboxy_H2O_OH		mandatory=true
Equation=NL_Ketene_Head*1.2>NL_Carboxy			mandatory=true
Equation=NL_Ketene_Head>NL_Ketene			mandatory=true


[POSITION]
!INTENSITIES
Equation=NL_Carboxy[2]+NL_Ketene[2]+NL_Ketene_Head[2]+Carboxy_OH[2]+Carboxy_H2O_OH[2]>0.9*NL_Carboxy[1]+NL_Ketene[1]+NL_Ketene_Head[1]+Carboxy_OH[1]+Carboxy_H2O_OH[1]		mandatory=false

