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exclusion_mz.R
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exclusion_mz.R
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neg_FA <- c(
46.00547-1.007276, # [M-H]-
(46.00547*2) - 1.007276, # [2M-H]-
((46.00547 - 1.007276) + seq(14)*67.98745), # 67.98745 = add CHOONa (sodium formate)
((46.00547 - 1.007276) + (seq(4)*67.98745) + 57.95865), # 57.95865 add NaCl (sodium chloride)
((46.00547*2)-1.007276) + (seq(14)*67.98745) + 21.98198,
758.86518, 758.86518 + (seq(3)*67.98745)) # mz 758.86 (?) + adducts of CHOONa
neg_IS_030 <- c(61.98875, 115.9206, 116.92741, 132.9233, 144.9235,
383.18958, 384.18454, 457.22673, 540.2722, 540.2722+1.00335)
neg_01_030 <- c(248.97233)
neg_IS_110 <- c(277.18426)
neg_IS_122 <- c(311.16875, 325.18432, 339.19983)
neg_IS_178 <- c(195.8112, 197.8083, 199.80514)
neg_XX <- c(623.3915, (623.3915+seq(4)*67.98745))
NEG_ions <- c(neg_FA, neg_IS_030, neg_01_030,
neg_IS_110, neg_IS_122, neg_IS_178, neg_XX)
NEG_cmts <- c(rep("Formic Acid", length(neg_FA)),
rep("IS - RT 030", length(neg_IS_030)),
rep("MIX01 - RT 030", length(neg_01_030)),
rep("IS - RT 110", length(neg_IS_110)),
rep("IS - RT 122", length(neg_IS_122)),
rep("IS - RT 178", length(neg_IS_178)),
rep("XX", length(neg_XX)))
##############################################################################
pos_XX <- c(
124.0868, # mz 124.09 (?)
(89.96931 + 1.007276), # mz 90.97 ([C2H3PS + H]+ ?)
(89.96931 + 1.007276) + (seq(13)*67.98745)) # adducts of CHOONa
pos_IS_026 <- c(223.0595, 283.0262)
pos_IS_027 <- c(581.2343, 637.2957, (637.2957+1.00335), (637.2957+21.98198))
pos_IS_030 <- c(341.2999)
pos_IS_031 <- c(193.1589, 437.1869)
pos_IS_033 <- c(455.3272)
pos_01_040 <- c(60.04581)
pos_01_045 <- c(74.06112)
pos_01_074 <- c(114.0662, (114.0662+21.98198))
pos_IS_121 <- c(135.09299)
pos_IS_196 <- c(90.50735, 184.9847)
pos_IS_199 <- c(89.50731, 113.96138, 141.95797)
pos_IS_203 <- c(182.9841)
POS_ions <- c(pos_XX, pos_IS_026, pos_IS_027, pos_IS_030, pos_IS_031,
pos_IS_033, pos_01_040, pos_01_045, pos_01_074, pos_IS_121,
pos_IS_196, pos_IS_199, pos_IS_203)
POS_cmts <- c(rep("XX", length(pos_XX)),
rep("IS - RT 026", length(pos_IS_026)),
rep("IS - RT 027", length(pos_IS_027)),
rep("IS - RT 030", length(pos_IS_030)),
rep("IS - RT 031", length(pos_IS_031)),
rep("IS - RT 033", length(pos_IS_033)),
rep("IS - RT 040", length(pos_01_040)),
rep("IS - RT 045", length(pos_01_045)),
rep("IS - RT 074", length(pos_01_074)),
rep("IS - RT 121", length(pos_IS_121)),
rep("IS - RT 196", length(pos_IS_196)),
rep("IS - RT 199", length(pos_IS_199)),
rep("IS - RT 203", length(pos_IS_203)))
##############################################################################
max.len = max(length(NEG_ions), length(POS_ions))
NEG_ions = c(NEG_ions, rep(NA, max.len - length(NEG_ions)))
NEG_cmts = c(NEG_cmts, rep(NA, max.len - length(NEG_cmts)))
POS_ions = c(POS_ions, rep(NA, max.len - length(POS_ions)))
POS_cmts = c(POS_cmts, rep(NA, max.len - length(POS_cmts)))
exclusion_mz <- data.frame(NEG_ions, NEG_cmts, POS_ions, POS_cmts)
write.table(exclusion_mz, "data/exclusion_mz.txt", sep="\t", row.names = FALSE)