########################################################## # Identify SM with checking the precursor mass, NLS # ########################################################## QUERYNAME = Sphingomyelin; DEFINE PR = 'C[39..49] H[30..130] O[8] N[2] P[1]' WITH DBR = (1.5,3.5), CHG = -1; DEFINE headSMPC = 'C[3] H[6] O[2]' WITH CHG = 0; IDENTIFY Sphingomyelin WHERE # marking PR IN MS1- AND headSMPC in MS2- WITH TOLERANCE = 0.5 Da SUCHTHAT isOdd(PR.chemsc[C]) REPORT MASS = "%4.4f" % "(PR.mass)"; CHEMSC = PR.chemsc; ERROR = "%2.2fppm" % "(PR.errppm)"; NAME = "SM [%d:%d]" % "((PR.chemsc)[C] - 7, (PR.chemsc)[db] - 1.5)"; PRECURINTENS = PR.intensity; NLSPIS = headSMPC.intensity;; ################ end script ##################