Options

MSMSfilter:0.0
MSMSmassrange:(180.0, 950.0)
MSMSminOccupation:0.2
MSMSresolution:16.67 ppm
MSMSresolutionDelta:-60.0
MSMSthreshold:0.001
MSMSthresholdType:relative
MSMStolerance:2.00 ppm
MSMStoleranceType:ppm
MScalibration:[680.4802]
MSfilter:0.0
MSmassrange:(350.0, 950.0)
MSminOccupation:0.2
MSresolution:5.56 ppm
MSresolutionDelta:-110.0
MSthreshold:0.001
MSthresholdType:relative
MStolerance:2.00 ppm
MStoleranceType:ppm
alignmentMethodMS:linear
alignmentMethodMSMS:linear
complementMasterScan:False
complementMasterScanFile:211129_Virus_Eva_Herker\211129_Virus_Eva_Herker_pos-complement.csv
compress:False
dataType:mzML
dumpMasterScan:False
dumpMasterScanFile:211129_Virus_Eva_Herker\211129_Virus_Eva_Herker_pos-dump.csv
importMSMS:True
ini:lpdxImportSettings_benchmark.ini
intensityCorrection:False
isotopesInMasterScan:False
isotopicCorrectionMS:True
isotopicCorrectionMSMS:True
isotopicCorrection_MSMS:False
logMemory:False
loopNr:3
masterScanFileRun:211129_Virus_Eva_Herker\211129_Virus_Eva_Herker_pos.sc
masterScanInSQL:False
masterScanRun:211129_Virus_Eva_Herker\211129_Virus_Eva_Herker_pos.sc
monoisotopicCorrection:False
noHead:False
noPermutations:True
optionalMSMStolerance:4.00 ppm
optionalMSMStoleranceType:ppm
optionalMStolerance:4.00 ppm
optionalMStoleranceType:ppm
pisSpectra:False
precursorMassShift:0.0
precursorMassShiftOrbi:0.0
relativeIntensity:False
removeIsotopes:True
resultFile:211129_Virus_Eva_Herker\211129_Virus_Eva_Herker_pos-out_TAG_FAs.csv
scanAveragingMethod:linear
selectionWindow:0.4
setting:-1
settingsPrefix:False
spectraFormat:mzML
statistics:False
sumFattyAcids:False
tabLimited:False
timerange:(35.0, 300.0)

MFQL queries



>> filename: 210719_TAG_MS2_screen_algenschwein.mfql >>

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

QUERYNAME = triacylglycerols;
DEFINE PR = 'C[45..61] H[30..200] N[1] O[6]' WITH DBR = (1.5,9.5), CHG = 1;
DEFINE DAG = 'O[4] C[21..49] H[30..100]' WITH DBR = (2.5,9.5), CHG = 1;
IDENTIFY

# marking
PR IN MS1+ AND
DAG IN MS2+

SUCHTHAT

PR.chemsc[C] - 3 >= (PR.chemsc[C] - DAG.chemsc[C]) AND PR.chemsc[db] - 1.5 >= DAG.nlsc[db] AND DAG.nlsc[db] >= 0 AND
# DAG.nlsc[C] == 16 AND
DAG.nlsc[C] <= 22 AND
DAG.nlsc[C] >= 14 AND
DAG.nlsc[db] <= 6

REPORT
IsobaricClass = PR.isobaric;
MASS = "%4.4f" % "(PR.mass)";
NAME = "TAG [%d:%d]" % "((PR.chemsc)[C] - 3, (PR.chemsc)[db] - 1.5)";
SPEZIES = "NLFA [%d:%d]" % "((DAG.nlsc)[C], (DAG.nlsc)[db])";
ChemicalFormula = PR.chemsc;
DerivatizedForm = "None";
PrecursorERRppm = "%2.2f" % "(PR.errppm)";
PRECURINTENS = PR.intensity; FragmentAERRppm = "%2.2f" % "(DAG.errppm)";
# MAZZ = "%4.4f" % "(DAG.mass)"; # FRAGERROR = "%2.2f" % "((((DAG.mass) - ((DAG.chemsc)[C] * 12) - ((DAG.chemsc)[H] * 1.007825) - 63.979108) / (((DAG.chemsc)[C] * 12) + ((DAG.chemsc)[H] * 1.007825) + 63.979108) * 1000000))";
FRAGINTENS = DAG.intensity;;

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

>> filename: 210528_TAGd7_Splash_MS2_screen_algenschwein.mfql >>

# Screening for TAG IS - MS1
# written 2018 - 03 -27 by Lars F. Eggers, Dominik Schwudke
# modified by Daniel Krause 14.10.19
# according to "Proposal for a common nomenclature for fragment ions in mass spectra of lipids" JK Pauling et al Nov 2017

QUERYNAME = TAGSplash;
DEFINE Precursor = 'C[51] H[93] D[7] N[1] O[6]' WITH DBR = (1.5,19.5), CHG = +1;
DEFINE FragmentA = 'C[18] H[10..76] D[7] N[1] O[2] ' WITH DBR = (0.0,6.0), CHG = 0;

IDENTIFY
Precursor IN MS1+ AND
FragmentA IN MS2+

REPORT
LipidSpecies = "TAG-IS";
LipidClass = "TAG";
Mass = Precursor.mass;
IsobaricClass = Precursor.isobaric;
ChemicalFormula = Precursor.chemsc;
DerivatizedForm = "None";
AdductIon = "+NH4+";
LipidCategory = "Internal standard";
ScanPolarity = "positive";
# Intensity = Precursor.intensity;

PrecursorIdentifier = "[TAG %d:%d(+[2]H7) +NH4]+" % "((Precursor.chemsc[C]-3), (Precursor.chemsc[db]-1.5))";
FragmentAIdentifier = "-FA %d:%d(+[2]H7 +HO -TAG(17))" % "( (FragmentA.chemsc[C]), (FragmentA.chemsc[db]))"; # correct: -FA %d:%d(+[2]H7 -NH3))
FragmentBIdentifier = "None";
FragmentCIdentifier = "None";
PRECURINTENS = Precursor.intensity;
FRAGINTENS = FragmentA.intensity;
FragmentBIntensity = "None";
FragmentCIntensity = "None";
PrecursorERRppm = "%2.2f" % "(Precursor.errppm)";
FragmentAERRppm = "%2.2f" % "(FragmentA.errppm)";
FragmentBERRppm = "";
FragmentCERRppm = "";
;

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