Options

MSMSmassrange:(100.0, 2000.0)
MSMSminOccupation:0.3
MSMSresolution:22.22 ppm
MSMSresolutionDelta:-25.0
MSMSthreshold:3000.0
MSMSthresholdType:absolute
MSMStolerance:4.00 ppm
MSMStoleranceType:ppm
MSmassrange:(360.0, 2000.0)
MSminOccupation:0.3
MSresolution:6.67 ppm
MSresolutionDelta:-80.0
MSthreshold:0.0
MSthresholdType:absolute
MStolerance:4.00 ppm
MStoleranceType:ppm
alignmentMethodMS:linear
alignmentMethodMSMS:linear
complementMasterScan:False
complementMasterScanFile:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1-complement.csv
compress:False
dumpMasterScan:True
dumpMasterScanFile:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1-dump.csv
intensityCorrection:False
isotopesInMasterScan:False
isotopicCorrectionMS:True
isotopicCorrectionMSMS:True
isotopicCorrection_MSMS:False
logMemory:False
loopNr:3
masterScanFileImport:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1.2.5\SMAse_1\SMAse_1.sc
masterScanFileRun:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1.2.5\SMAse_1\SMAse_1.sc
masterScanImport:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1.2.5\SMAse_1\SMAse_1.sc
masterScanInSQL:False
masterScanRun:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1.2.5\SMAse_1\SMAse_1.sc
monoisotopicCorrection:False
noHead:False
noPermutations:True
precursorMassShift:0.0
precursorMassShiftOrbi:0.0
relativeIntensity:False
removeIsotopes:True
resultFile:C:\Users\Dominik Schwudke\Desktop\LipidXplorer-1.2.5\SMAse_1\SMAse_1-out.csv
scanAveragingMethod:linear
selectionWindow:0.5
settingsPrefix:False
spectraFormat:dta/csv
statistics:False
sumFattyAcids:False
tabLimited:False
timerange:(180.0, 270.0)

MFQL queries



>> filename: 100928_CerPE_screen.mfql >>

##########################################################
# Identify PECeramide with checking the precursor mass #
##########################################################

QUERYNAME = PECeramideScreen;
DEFINE PR = 'C[30..46] H[30..200] N[2] O[6..7] P[1]' WITH DBR = (0.5,2.5), CHG = 1;

IDENTIFY PECeramide WHERE

# marking
PR IN MS1+

#SUCHTHAT
#isEven(PR.chemsc[C]) AND
#avg(PR.intensity["*blank*"]) < (avg(PR.intensity["*exp*"]) / 10)

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "CerPE [%d:%d;%d]" % "((PR.chemsc)[C] - 2, (PR.chemsc)[db] - 0.5, (PR.chemsc)[O] - 6)";
CHEMSC = PR.chemsc;
ERROR = "%2.1fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;;

################ end script ##################

>> filename: 100928_PC_screen.mfql >>

##########################################################
# Identify PC with checking the precursor mass #
##########################################################

QUERYNAME = PhosphatidylcholineScreen;
DEFINE PR = 'C[32..50] H[30..200] N[1] O[8] P[1]' WITH DBR = (1.5,9.5), CHG = 1;

IDENTIFY Phosphatidylcholine WHERE

# marking
PR IN MS1+

SUCHTHAT
isEven(PR.chemsc[C])
# AND
# avg(PR.intensity["*Blank*"]) < (avg(PR.intensity["*exp*"]) / 10)

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "PC [%d:%d]" % "((PR.chemsc)[C] - 8, (PR.chemsc)[db] - 1.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.1fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;;

################ end script ##################

>> filename: 100928_PE-O_screen.mfql >>

##########################################################
# Identify PE-O with checking the precursor mass #
##########################################################

QUERYNAME = PhosphatidylethanolamineetherScreen;
DEFINE PR = 'C[29..47] H[30..200] N[1] O[7] P[1]' WITH DBR = (0.5,8.5), CHG = 1;

IDENTIFY Phosphatidylethanolamineether WHERE

# marking
PR IN MS1+

SUCHTHAT
isOdd(PR.chemsc[C])
# AND
# avg(PR.intensity["*Blank*"]) < (avg(PR.intensity["*exp*"]) / 10)

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "PE-O [%d:%d]" % "((PR.chemsc)[C] - 5, (PR.chemsc)[db] - 0.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.1fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;;

################ end script ##################

>> filename: 100928_PE_screen.mfql >>

##########################################################
# Identify PE with checking the precursor mass #
##########################################################

QUERYNAME = PhosphatidylethanolamineScreen;
DEFINE PR = 'C[29..47] H[30..200] N[1] O[8] P[1]' WITH DBR = (1.5,9.5), CHG = 1;

IDENTIFY PhosphatidylethanolamineScreen WHERE

# marking
PR IN MS1+

SUCHTHAT
isOdd(PR.chemsc[C])
# AND
# avg(PR.intensity["*Blank*"]) < (avg(PR.intensity["*exp*"]) / 10)

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "PE [%d:%d]" % "((PR.chemsc)[C] - 5, (PR.chemsc)[db] - 1.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.1fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;;

################ end script ##################

>> filename: 120212_DAGscreen.mfql >>

##########################################################
# Identify DAGs with checking the precursor mass #
##########################################################

QUERYNAME = diacylglycerols;
DEFINE PR = 'C[27..47] H[30..200] N[1] O[5]' WITH DBR = (0.5,7.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "DAG [%d:%d]" % "((PR.chemsc)[C] - 3, (PR.chemsc)[db] - 0.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: 120212_PIscreen.mfql >>

##########################################################
# Identify PI with checking the precursor mass #
##########################################################

QUERYNAME = Phosphatidylinositol;
DEFINE PR = 'C[33..53] H[30..200] N[1] O[13] P[1]' WITH DBR = (1.5,9.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "PI [%d:%d]" % "((PR.chemsc)[C] - 9, (PR.chemsc)[db] - 1.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################




>> filename: 120212_PSscreen.mfql >>

##########################################################
# Identify PS with checking the precursor mass #
##########################################################

QUERYNAME = Phosphatidylserine;
DEFINE PR = 'C[30..50] H[30..200] N[1] O[10] P[1]' WITH DBR = (2.5,9.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+


REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "PS [%d:%d]" % "((PR.chemsc)[C] - 6, (PR.chemsc)[db] - 2.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################



>> filename: ergosterol_screen.mfql >>

##########################################################
# Identify Ergosterol ammonum adduct with precursor mass #
##########################################################

QUERYNAME = ergosterol;
DEFINE PR = 'C[28] H[48] O[1] N[1]' WITH DBR = (5,6), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "Erg" % "()";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: erg_screen.mfql >>

##########################################################
# Identify Erg-fragment the precursor mass #
##########################################################

QUERYNAME = ergfragment;
DEFINE PR = 'C[28] H[45]' WITH DBR = (6,7), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "Chol" % "()";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: GPL-diether_screen.mfql >>

##########################################################
# Identify GPL-diether with checking the precursor mass #
##########################################################

QUERYNAME = GPLdieether;
DEFINE PR = 'C[44..50] H[30..200] N[1] O[6] P[1]' WITH DBR = (-0.5,0.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "Diether [%d:%d]" % "((PR.chemsc)[C], (PR.chemsc)[db] + 0.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: LPC_screen.mfql >>

##########################################################
# Identify LPC with checking the precursor mass #
##########################################################

QUERYNAME = lysoPhosphatidylcholine;
DEFINE PR = 'C[20..32] H[30..200] N[1] O[7] P[1]' WITH DBR = (0.5,6.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

SUCHTHAT
isEven(PR.chemsc[C])

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "LPC [%d:%d]" % "((PR.chemsc)[C] - 8, (PR.chemsc)[db] - 0.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: LPE_screen.mfql >>

##########################################################
# Identify LPE with checking the precursor mass #
##########################################################

QUERYNAME = lysoPhosphatidylethanolamine;
DEFINE PR = 'C[17..29] H[30..200] N[1] O[7] P[1]' WITH DBR = (0.5,6.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

SUCHTHAT
isOdd(PR.chemsc[C])

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "LPE [%d:%d]" % "((PR.chemsc)[C] - 5, (PR.chemsc)[db] - 0.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: PG.mfql >>

##########################################################
# Identify PG with checking the precursor mass and FAS #
##########################################################

QUERYNAME = Phosphatidylglycerol;
DEFINE PR = 'C[34..50] H[30..120] O[10] N[1] P[1]' WITH DBR = (0.5,7.5), CHG = 1;

IDENTIFY Phosphatidylglycerol WHERE

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
NAME = "PG [%d:%d]" % "((PR.chemsc)[C] - 6, (PR.chemsc)[db] - 0.5)";
PRECURINTENS = PR.intensity;;

################ end script ##################


>> filename: sterolester_screen.mfql >>

##########################################################
# Identify sterolester with checking the precursor mass #
##########################################################

QUERYNAME = sterollester;
DEFINE PR = 'C[28..51] H[30..200] N[1] O[2]' WITH DBR = (4.5,9.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

#SUCHTHAT
# isEven(PR.chemsc[C])

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "ST [%d:%d]" % "((PR.chemsc)[C] - 27, (PR.chemsc)[db] - 4.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################


>> filename: TAGs_screen.mfql >>

##########################################################
# Identify TAGs with checking the precursor mass #
##########################################################

QUERYNAME = triacylglycerols;
DEFINE PR = 'C[37..61] H[30..200] N[1] O[6]' WITH DBR = (1.5,8.5), CHG = 1;

IDENTIFY

# marking
PR IN MS1+

REPORT
MASS = "%4.4f" % "(PR.mass)";
NAME = "TAG [%d:%d]" % "((PR.chemsc)[C] - 3, (PR.chemsc)[db] - 1.5)";
CHEMSC = PR.chemsc;
ERROR = "%2.2fppm" % "(PR.errppm)";
PRECURINTENS = PR.intensity;
TAG = "%s" % "PR.chemsc.scriptTag";;

################ end script ##################