LipidMS (version 0.1.0)

coelutingFrags: Coeluting fragments extraction

Description

Given a RT and a list of peaks, this function subsets all coeluting fragments within a rt windows. It is used by identification functions to extract coeluting fragments from high energy functions for candidate precursor ions.

Usage

coelutingFrags(rt, df, rttol)

Arguments

rt

numeric vector indicating candidates RT. This information comes from the output of findCandidates (candidates$RT).

df

data frame containing the peaks to subset (MSMS).

rttol

rt window in seconds.

Value

List of data frames with the coeluting fragments for each candidate.

Examples

# NOT RUN {
dbs <- list(pgdb = LipidMS::pgdb, lysopgdb = LipidMS::lysopgdb,
fadb = LipidMS::fadb, adductsTable = LipidMS::adductsTable)

candidates <- findCandidates(MS1 = LipidMS::mix_neg_fullMS, dbs[["pgdb"]],
ppm = 10, rt = c(min(MS1$RT), max(MS1$RT)), adducts = c("M-H"),
rttol = 3, dbs)

MSMS <- rbind(LipidMS::mix_neg_Ce20, LipidMS::mix_neg_Ce40)
coelfrags <- coelutingFrags(candidates$RT, MSMS, rttol)
# }
# NOT RUN {
# }

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