coelutingFrags {LipidMS} | R Documentation |
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.
coelutingFrags( precursors, products, rttol, rawData = data.frame(), coelCutoff = 0 )
precursors |
candidates data frame. Output of findCandidates. |
products |
peaklist for MS2 function (MSMS). |
rttol |
rt window in seconds. |
rawData |
raw scans data. Output of dataProcessing function (MSMS$rawData). |
coelCutoff |
coelution score threshold between parent and fragment ions. Only applied if rawData info is supplied. |
List of data frames with the coeluting fragments for each candidate.
M Isabel Alcoriza-Balaguer <maialba@alumni.uv.es>
library(LipidMSdata) dbs <- assignDB() candidates <- findCandidates(MS1 = MS1_neg$peaklist, db = dbs$pgdb, ppm = 10, rt = c(0, 2000), adducts = c("M-H"), rttol = 10, dbs = dbs, rawData = MS1_neg$rawScans, coelCutoff = 0.8) MSMS <- rbind(MSMS1_neg$peaklist, MSMS2_neg$peaklist) rawData <- rbind(MS1_neg$rawScans, MSMS1_neg$rawScans, MSMS2_neg$rawScans) coelfrags <- coelutingFrags(candidates, MSMS, rttol = 10, rawData = rawData, coelCutoff = 0.8)