[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=2-3
RetentionTimePostprocessing=true
SingleChainIdentification=true
ValidOnlyWithOtherAdduct=H|Na
OtherAdductValidityTolerance=0.1
ForceOtherAdductValidity=false
ChooseMoreLikelyRtWhenOtherAdductEqual=true


[HEAD]
!FRAGMENTS
Name=NL_Hex			Formula=$PRECURSOR-C6H10O5	Charge=1	MSLevel=2	mandatory=false
Name=NL_Hex_H2O			Formula=NL_Hex-H2O		Charge=1	MSLevel=2	mandatory=true	oh=2,3
Name=NL_Hex_2H2O		Formula=NL_Hex-H4O2		Charge=1	MSLevel=2	mandatory=false	oh=3
Name=NL_Hex_formaldehyde_30	Formula=NL_Hex-CH2O		Charge=1	MSLevel=2	mandatory=false	oh=2
Name=NL_Hex_formaldehyde_48	Formula=NL_Hex-CH4O2		Charge=1	MSLevel=2	mandatory=false	oh=3
Name=NL_H2O			Formula=$PRECURSOR-H2O		Charge=1	MSLevel=2	mandatory=other	

!INTENSITIES
Equation=NL_Hex_H2O+NL_Hex>0.1*$BASEPEAK	mandatory=true
Equation=(NL_Hex_H2O+NL_Hex)*0.05>NL_H2O	mandatory=true


[CHAINS]
!FRAGMENTS
Name=LCB-H2O		Formula=$LCB-HO				Charge=1	MSLevel=2	mandatory=false	oh=1=class,2,3
Name=LCB-2H2O		Formula=$LCB-H3O2			Charge=1	MSLevel=2	mandatory=true	oh=2=class,3=class
Name=LCB-3H2O		Formula=$LCB-H5O3			Charge=1	MSLevel=2	mandatory=true	oh=3
Name=LCB-C3H2O		Formula=$LCB-CH5O3			Charge=1	MSLevel=2	mandatory=false	oh=3
Name=LCB-C1H2O		Formula=$LCB-C1H3O2			Charge=1	MSLevel=2	mandatory=false	oh=2
Name=NL_LCB		Formula=NL_Hex-$LCB			Charge=1	MSLevel=2	mandatory=false	oh=1
Name=NL_LCB+H2O		Formula=NL_Hex-$LCB+H2O			Charge=1	MSLevel=2	mandatory=false	oh=1


!INTENSITIES
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*0.1			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
