/
manualMassLibrary.jl
94 lines (78 loc) · 4.25 KB
/
manualMassLibrary.jl
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push!(LOAD_PATH, pwd())
import MasslistFunctions
CO2 = MasslistFunctions.createCompound(C=1, O=2)
NH3 = MasslistFunctions.createCompound(N=1, H=3)
PYRIDINE = MasslistFunctions.createCompound(N=1,H=5,C=5)
ACETONE = MasslistFunctions.createCompound(C=3,H=6,O=1)
APINENE = MasslistFunctions.createCompound(C=10, H=16)
BCARY = MasslistFunctions.createCompound(C=15, H=24)
ISOPRENE = MasslistFunctions.createCompound(C=5, H=8)
HEXANONE = MasslistFunctions.createCompound(C=6, H=12, O=1)
PINONALDEHYDE = MasslistFunctions.createCompound(C=10, H=16, O=2)
PINONALDEHYDEPAN = MasslistFunctions.createCompound(C=10, H=15, O=6, N=1)
PINONICACID = MasslistFunctions.createCompound(C=10, H=16, O=3) #C10H16O3
PINICACID = MasslistFunctions.createCompound(C=9, H=14, O=4) #C9H14O4
ACETIC = MasslistFunctions.createCompound(C=2, H=4, O=2)
ACETICFRAG = MasslistFunctions.createCompound(C=2, H=2, O=1)
NH3 = MasslistFunctions.createCompound(N=1, H=3)
DMA = MasslistFunctions.createCompound(C=2, H=7, N=1)
TMA = MasslistFunctions.createCompound(C=3, H=9, N=1)
TMB = MasslistFunctions.createCompound(C=9, H=12)
ACETONITRILE = MasslistFunctions.createCompound(C=2, H=3, N=1)
OrgNitratNO = MasslistFunctions.createCompound(C=10, H=15, O=5, N=1)
NORPINONALDEHYDE = MasslistFunctions.createCompound(C=9, H=14, O=2)
NORPINONALDEHYDEPAN = MasslistFunctions.createCompound(C=9, H=13, O=6, N=1)
H3O = MasslistFunctions.createCompound(H=2, O=1)
H3OH2O = MasslistFunctions.createCompound(H=4, O=2)
H3OH2OH2O = MasslistFunctions.createCompound(H=6, O=3)
########## Sulphur ###############
DMS = MasslistFunctions.createCompound(C=2, H=6, S=1)
DMSO = MasslistFunctions.createCompound(C=2, H=6, S=1, O=1)
DMSO2 = MasslistFunctions.createCompound(C=2, H=6, S=1, O=2)
MSIA = MasslistFunctions.createCompound(C=1, H=4, S=1, O=2)
MSA = MasslistFunctions.createCompound(C=1, H=4, S=1, O=3)
########## BCARY Specific ########
#Fast
C15H22O2 = MasslistFunctions.createCompound(C=15, H=22, O=2)
C15H24O2 = MasslistFunctions.createCompound(C=15, H=24, O=2)
C15H24O3 = MasslistFunctions.createCompound(C=15, H=24, O=3)
C15H26O4 = MasslistFunctions.createCompound(C=15, H=26, O=4)
#Slow / Sticky
C14H20O3 = MasslistFunctions.createCompound(C=14, H=20, O=3)
C13H20O4 = MasslistFunctions.createCompound(C=13, H=20, O=4)
C14H22O4 = MasslistFunctions.createCompound(C=14, H=22, O=4)
C15H22O4 = MasslistFunctions.createCompound(C=15, H=22, O=4)
C15H24O4 = MasslistFunctions.createCompound(C=15, H=24, O=4)
C14H25NO4 = MasslistFunctions.createCompound(C=14, H=25, O=4, N=1)
C15H29NO6 = MasslistFunctions.createCompound(C=15, H=29, O=6, N=1)
#Nitrates
C15H23NO4 = MasslistFunctions.createCompound(C=15, H=23, O=4, N=1)
C13H19NO6 = MasslistFunctions.createCompound(C=13, H=19, O=6, N=1)
C15H25NO4 = MasslistFunctions.createCompound(C=15, H=25, O=4, N=1)
C15H21NO5 = MasslistFunctions.createCompound(C=15, H=21, O=5, N=1)
C15H23NO5 = MasslistFunctions.createCompound(C=15, H=23, O=5, N=1)
C15H23NO6 = MasslistFunctions.createCompound(C=15, H=23, O=6, N=1)
C15H17NO7 = MasslistFunctions.createCompound(C=15, H=17, O=7, N=1)
###### END BCARY ###############
###### NAPHTHA #################
NAPHTHA = MasslistFunctions.createCompound(C=10,H=8)
###### END NAPHTHA #############
compound2 = MasslistFunctions.createCompound(C=11, H=12, O=1)
compound3 = MasslistFunctions.createCompound(C=4, H=6, O=1)
compound4 = MasslistFunctions.createCompound(C=5, H=8, O=1)
compound5 = MasslistFunctions.createCompound(C=4, H=6, O=2)
compound6 = MasslistFunctions.createCompound(C=5, H=10, O=1)
compound7 = MasslistFunctions.createCompound(C=6, H=10, O=1)
compound8 = MasslistFunctions.createCompound(C=7, H=12, O=1)
compound9 = MasslistFunctions.createCompound(C=6, H=10, O=2)
compound10 = MasslistFunctions.createCompound(C=5, H=8, O=3)
# Dimers
dimer1 = MasslistFunctions.createCompound(C=19, H=28, O=9)
dimer2 = MasslistFunctions.createCompound(C=18, H=28, O=10)
dimer3 = MasslistFunctions.createCompound(C=20, H=32, O=9)
dimer4 = MasslistFunctions.createCompound(C=19, H=28, O=11)
dimer5 = MasslistFunctions.createCompound(C=19, H=26, O=19)
dimer6 = MasslistFunctions.createCompound(C=20, H=31, N=1, O=7)
dimer7 = MasslistFunctions.createCompound(C=19, H=29, N=1, O=8)
dimer8 = MasslistFunctions.createCompound(C=20, H=31, N=1, O=9)
dimer9 = MasslistFunctions.createCompound(C=20, H=31, N=1, O=13)