## ----- echo = false --------------------------------------------------------------------------------------------------------------选项（宽度= 74）## -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------库（RMASSBANK）库（rmassbankdata）## ---- echo = true，eval = true ------------------------------------------------------------------------------------------------------------------------------------------ RmbDefaultSettings() rmbo <- getOption("RMassBank") rmbo$spectraList <- list( list(mode="CID", ces="10eV", ce="10ev“，res = 12000），列表（mode =“ CID”，CES =“ 20EV”，CE =“ 20EV”，RES = 12000））RMBO $ MUTCKITITYFILTER <-1 rmbo $ notiations $ notiations $ note $ instruntation $ instruction $ norke < - “ bruker microtofq”rmbo $ entotations $ instruntations_type < - “ lc-esi-qtof” rmbo $ recalibrator $ ms1 < - “ recalibrate.Identity” rmbo $ recalibrator $ ms2 < - recalibrate.Identity'nisterity'options“------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ msmsList@文件<-list.files（System.File（“ Spectra.glucolesquerellin”，package =“ rmassbankdata”），“ Glucolesquerellin。*mzml”，full.names = true）## -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- loadList(system.file("list/PlantDataset.csv",package =“ rmassbankdata”））## --------------------------------------------------------------------------------------------------------------------------------------------------------- Args <- list(method="centWave", peakwidth=c(5,12), prefilter=c(0,0), ppm=25, snthr=2) ## ----echo=FALSE,eval=TRUE----------------------------------------------- par(mfcol=c(2,2)) ## ----eval=TRUE, fig=TRUE------------------------------------------------ msmsList <- msmsRead(msmsList, files= msmsList@files, readMethod = "xcms", mode = "mH", Args = Args, plots = TRUE) msmsList <- msmsWorkflow(msmsList, steps=2:8, mode="mH", readMethod="xcms") ## ----------------------------------------------------------------------- mb <- newMbWorkspace(msmsList) mb <- resetInfolists(mb) mb <- loadInfolist(mb,system.file("infolists/PlantDataset.csv", package = "RMassBankData")) # Step mb <- mbWorkflow(mb, steps=1:8) ## ----eval=TRUE---------------------------------------------------------- msmsPeaklist <- newMsmsWorkspace() msmsPeaklist@files <- list.files(system.file("spectra.Glucolesquerellin", package = "RMassBankData"), "Glucolesquerellin.*csv", full.names=TRUE) msmsPeaklist <- msmsWorkflow(msmsPeaklist, steps=1:8, mode="mH", readMethod="peaklist") ## ----------------------------------------------------------------------- sessionInfo()