# #——回声= FALSE --------------------------------------------------------- 选项(宽度= 74 ) ## ----------------------------------------------------------------------- 库(RMassBank)库(RMassBankData) # #——回声= TRUE, eval = TRUE ------------------------------------------------ rmbo RmbDefaultSettings() <——getOption (RMassBank) rmbo spectraList < -列表(列表(=“CID”模式,ces = 10 ev, ce = 10 ev, res = 12000),列表(=“CID”模式,ces = 20 ev, ce =“20个电动车”,res=12000)) rmbo$multiplicityFilter <- 1 rmbo$annotations$instrument <- "Bruker micrOTOFq" rmbo$annotations$instrument_type <- " lc - sci - qtof " rmbo$ realibrator $MS1 <- " re校准。确认" rmbo$ recalibration $MS2 <- "(“RMassBank”= rmbo身份”选项 ) ## ----------------------------------------------------------------------- msmsList < - newMsmsWorkspace () ## ----------------------------------------------------------------------- msmsList@files < list.files(执行(“光谱。Glucolesquerellin"， package = "RMassBankData")， "Glucolesquerellin. "* mzML”,full.names = TRUE ) ## ----------------------------------------------------------------------- loadList(执行(“列表/ PlantDataset.csv”,包= " RMassBankData ")) ## ---- eval = TRUE ---------------------------------------------------------- 参数< -列表(=“centWave”方法,peakwidth = c(5、12),预滤器= c (0, 0), ppm = 25, snthr = 2) # #——回声= FALSE, eval = TRUE ----------------------------------------------- 票面价值(mfcol = c (2, 2 )) ## ---- eval = TRUE,无花果= TRUE ------------------------------------------------ msmsList < - msmsRead (msmsList文件= msmsList@files readMethod =“xcms”=“mH”模式,arg游戏= Args,情节= TRUE) msmsList < msmsWorkflow (msmsList步骤= 2:8,模式=“mH readMethod = " xcms ") ## ----------------------------------------------------------------------- < - mb < - newMbWorkspace (msmsList) mb resetInfolists (mb) mb < - loadInfolist (mb,执行(“infolists / PlantDataset.csv”、包=“RMassBankData”))#步骤mb < - mbWorkflow (mb,步骤= 1:8)# # - eval = TRUE ---------------------------------------------------------- msmsPeaklist < - newMsmsWorkspace () msmsPeaklist@files < - list.files(执行(“光谱。Glucolesquerellin"， package = "RMassBankData")， "Glucolesquerellin. "* csv”,full.names = TRUE) msmsPeaklist < msmsWorkflow (msmsPeaklist步骤= 1:8,模式=“mH readMethod = " peaklist ") ## ----------------------------------------------------------------------- sessionInfo ()