[GENERAL]
AmountOfChains=2
AmountOfLCBs=1
ChainLibrary=fattyAcidChains.xlsx
LCBLibrary=dLCB.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
SpectrumCoverage=5%
BasePeakCutoff=0.01%
ChainCutoff=70%
FaHydroxylationRange=0-1
LcbHydroxylationRange=1-3
RetentionTimePostprocessing=true
SingleChainIdentification=true
IsobarSCExclusionRatio=0.2
ValidOnlyWithOtherAdduct=H|Na
OtherAdductValidityTolerance=0.1
ForceOtherAdductValidity=false
ChooseMoreLikelyRtWhenOtherAdductEqual=true


[HEAD]
!FRAGMENTS
Name=NL_H2O		Formula=$PRECURSOR-H2O		Charge=1	MSLevel=2	mandatory=true	oh=1=false,2,3,4
Name=NL_2H2O		Formula=$PRECURSOR-H4O2		Charge=1	MSLevel=2	mandatory=false	oh=3,4
Name=NL_formaldehyde_30	Formula=$PRECURSOR-CH2O		Charge=1	MSLevel=2	mandatory=false	oh=2

!INTENSITIES
Equation=NL_H2O<$BASEPEAK*0.05		mandatory=true	oh=1
Equation=NL_H2O>$BASEPEAK*0.2		mandatory=true	oh=2,3,4


[CHAINS]
!FRAGMENTS
Name=LCB-Ion		Formula=$LCB+H				Charge=1	MSLevel=2	mandatory=false	oh=1
Name=LCB-H2O		Formula=$LCB-HO				Charge=1	MSLevel=2	mandatory=false	oh=1=class,2,3=true
Name=LCB-2H2O		Formula=$LCB-H3O2			Charge=1	MSLevel=2	mandatory=true	oh=2=class,3=class
Name=LCB-3H2O		Formula=$LCB-H5O3			Charge=1	MSLevel=2	mandatory=true	oh=3
Name=LCB-C1H5O3		Formula=$LCB-CH5O3			Charge=1	MSLevel=2	mandatory=false	oh=3
Name=LCB-C1H2O		Formula=$LCB-C1H3O2			Charge=1	MSLevel=2	mandatory=false	oh=2
Name=NL_LCB		Formula=$PRECURSOR-$LCB			Charge=1	MSLevel=2	mandatory=false	oh=1
Name=NL_LCB+H2O		Formula=$PRECURSOR-$LCB+H2O		Charge=1	MSLevel=2	mandatory=false	oh=1
Name=LCB-mono_WRONG	Formula=LCB-H2O-C			Charge=1	MSLevel=2	mandatory=other	oh=1
Name=LCB-tri_WRONG	Formula=$LCB+H				Charge=1	MSLevel=2	mandatory=other	oh=2

!INTENSITIES
Equation=LCB-mono_WRONG<0.02*LCB-H2O		mandatory=true	oh=1
Equation=LCB-H2O*1.5>LCB-Ion			mandatory=true	oh=1
Equation=LCB-H2O>0.1*NL_H2O			mandatory=true	oh=1
Equation=LCB-H2O>$BASEPEAK*0.25			mandatory=true	oh=1
Equation=NL_H2O<LCB-H2O*0.05			mandatory=true	oh=1
Equation=LCB-2H2O+LCB-H2O>LCB-C1H2O		mandatory=true	oh=2
Equation=LCB-2H2O*7>LCB-H2O			mandatory=true	oh=2
Equation=LCB-2H2O>$BASEPEAK*0.15		mandatory=true	oh=2
Equation=LCB-2H2O>NL_H2O*0.15			mandatory=true	oh=2
Equation=LCB-2H2O*2>LCB-3H2O			mandatory=true	oh=3


[POSITION]
!INTENSITIES
Equation=LCB-2H2O[1]>0*$BASEPEAK	mandatory=true
Equation=LCB-H2O[1]>0*$BASEPEAK		mandatory=true
