# NOT RUN {
dbs <- list(cerdb = LipidMS::cerdb, adductsTable = LipidMS::adductsTable)
findCandidates(MS1 = LipidMS::mix_neg_fullMS,
db = dbs[["cerdb"]], ppm = 5, rt = c(min(MS1$RT), max(MS1$RT)),
adducts = c("M-H", "M-H-H2O", "M+CH3COO"), rttol = 3, dbs)
#If any adduct is not in the adductsTable, it can be added:
adductsTable2 <- rbind(LipidMS::adductsTable,
c(adduct = "M+HCOO", mdiff = 44.99820, n = 1, charge = -1))
dbs <- list(cerdb = LipidMS::cerdb, adductsTable = adductsTable2)
findCandidates(MS1 = LipidMS::mix_neg_fullMS,
db = dbs[["cerdb"]], ppm = 5, rt = c(min(MS1$RT), max(MS1$RT)),
adducts = c("M-H", "M-H-H2O", "M+HCOO"), rttol = 3, dbs)
# }
# NOT RUN {
# }
Run the code above in your browser using DataCamp Workspace