########################################################## # Identify PI with checking the precursor mass, FAs, Headfrag# ########################################################## QUERYNAME = Phosphatidylinositol; DEFINE PR = 'C[37..53] H[30..140] O[13] P[1]' WITH DBR = (3.5,10.5), CHG = -1; DEFINE headPI = 'C[6] H[10] O[8] P[1]' WITH DBR = (1.5,4.5), CHG = -1; DEFINE FA1 ='C[14..22] H[20..50] O[2]' WITH DBR = (1.5,7.5), CHG = -1; DEFINE FA2 ='C[14..22] H[20..50] O[2]' WITH DBR = (1.5,7.5), CHG = -1; IDENTIFY Phosphatidylinositol WHERE # marking PR IN MS1- AND FA1 in MS2- AND FA2 in MS2- AND headPI in MS2- SUCHTHAT isOdd(PR.chemsc[C]) AND isEven(FA1.chemsc[C]) AND isEven(FA2.chemsc[C]) AND FA1.chemsc + FA2.chemsc + headPI.chemsc + 'C3 H6 O1' == PR.chemsc REPORT MASS = "%4.4f" % "(PR.mass)"; CHEMSC = PR.chemsc; ERROR = "%2.2fppm" % "(PR.errppm)"; NAME = "PI [%d:%d]" % "((PR.chemsc)[C] - 9, (PR.chemsc)[db] - 3.5)"; SPECIE = "PI [%d:%d / %d:%d]" % "(FA1.chemsc[C], FA1.chemsc[db] - 1.5, FA2.chemsc[C], FA2.chemsc[db] - 1.5)"; PRECURINTENS = PR.intensity; NLSPIS = headPI.intensity; FAS = FA1.intensity + FA2.intensity;; ################ end script ##################