# NOT RUN {
dbs <- assignDB()
candidates <- findCandidates(MS1 = LipidMS::MS1_neg$peaklist,
db = dbs$pgdb, ppm = 10, rt = c(0, 2000), adducts = c("M-H"),
rttol = 10, rawData = MS1_neg$rawScans, coelCutoff = 0.8)
MSMS <- rbind(LipidMS::MSMS1_neg$peaklist, LipidMS::MSMS2_neg$peaklist)
rawData <- rbind(LipidMS::MS1_neg$rawScans, LipidMS::MSMS1_neg$rawScans,
LipidMS::MSMS2_neg$rawScans)
coelfrags <- coelutingFrags(candidates$RT, MSMS, rttol = 10, rawData = rawData,
coelCutoff = 0.8)
classConf <- checkClass(candidates, coelfrags,
clfrags = c(227.0326, 209.022, 74.0359), clrequisites = c(F, F, F, F),
ftype = c("F", "F", "NL"), ppm = 10, dbs = dbs)
# }
# NOT RUN {
dbs <- assignDB()
candidates <- findCandidates(MS1 = LipidMS::MS1$peaktable,
db = dbs$pgdb,
ppm = 10, rt = c(0, 2000), adducts = c("M-H"),
rttol = 10, rawData = MS1$rawData, coelCutoff = 0.8)
MSMS <- rbind(LipidMS::MSMS1$peaktable, LipidMS::MSMS2$peaktable)
rawData <- rbind(LipidMS::MS1$rawData, LipidMS::MSMS1$rawData,
LipidMS::MSMS2$rawData)
coelfrags <- coelutingFrags(candidates$RT, MSMS, rttol = 10, rawData = rawData,
coelCutoff = 0.8)
classConf <- checkClass(candidates, coelfrags,
clfrags = c(227.0326, 209.022, 74.0359), clrequisites = c(F, F, F, F),
ftype = c("F", "F", "NL"), ppm = 10, dbs = dbs)
# }
# NOT RUN {
# }
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