# #——回声= FALSE --------------------------------------------------------- 选项(宽度= 74)# #——回声= FALSE --------------------------------------------------------- 库(RMassBank)图书馆(RMassBankData)库(“gplots ") ## ---- eval = FALSE --------------------------------------------------------- # 装饰图案(“RMassBank ") ## ----------------------------------------------------------------------- rmbo RmbDefaultSettings() <——getOption (RMassBank) rmbo美元recalibrator < -列表(“MS1”=”调整。identity"， "MS2" = "重新校准。身份”)选项(“RMassBank”= rmbo ) ## ----------------------------------------------------------------------- w < - loadMsmsWorkspace(执行(“结果/ pH_narcotics_RF。RData”,包= " RMassBankData ")) ## ---- 无花果= TRUE ----------------------------------------------------------- recal < - makeRecalibration (w@parent recalibrateBy = rmbo recalibrateBy美元,recalibrateMS1 = rmbo recalibrateMS1美元,recalibrator =列表(MS1 =“recalibrate.loess”,一份=“recalibrate.loess”),recalibrateMS1Window = 15) w@rc < - recal rc w@rc.ms1 < - recal rc美元。ms1 w@parent < - w plotRecalibration (w ) ## ----------------------------------------------------------------------- w@spectra [[1]] @parent@mz [30:32] w@spectra @children [[1]] [[1]] @mz十五17 # #——无花果= TRUE ----------------------------------------------------------- w < msmsWorkflow (w,步骤= 4 ) ## ----------------------------------------------------------------------- w@spectra [[1]] @parent@mz [30:32] w@spectra @children [[1]] [[1]] @mz[十五17 ] ## ----------------------------------------------------------------------- RmbDefaultSettings () getOption (RMassBank) multiplicityFilter #美元处理更快,我们只使用3光谱/复合rmbo <——getOption (RMassBank) rmbo spectraList < -列表(列表(=“CID”模式,ces =“35%”,ce =“35%(名义)”,res = 7500),列表(=“HCD”模式,ces =" 15%"， ce =" 15%(标称)"，res = 7500)， list(mode="HCD"， ces =" 30%"， ce =" 30%(标称)"，res = 7500)) options(RMassBank = rmbo) loadList(system.file("list/NarcoticsDataset.csv"， package="RMassBankData")) w <- newMsmsWorkspace() files <- list.files(system. workspace)文件("spectra"， package="RMassBankData")， "。mzML”,full.names = TRUE) w@files < -文件[1:2 ] ## ----------------------------------------------------------------------- w1 < - msmsWorkflow (w模式=“pH”,步骤= c(1)) #在这里我们人为地降低光谱使装饰图案的工作流运行得更快:w1@spectra <——(拉普兰人(w1@spectra、功能(s) {s@children <——s@children[1:3]}),“SimpleList”)w1 < msmsWorkflow (w1,模式=“pH”,步骤= c (2:7 )) ## ----------------------------------------------------------------------- w2 < - msmsWorkflow (w模式=“pH”,步骤= c (1) confirmMode = 1) #在这里我们人为地降低光谱使装饰图案的工作流运行得更快:w2@spectra <——(拉普兰人(w2@spectra、功能(s) {s@children <——s@children[1:3]}),“SimpleList”)w2 < msmsWorkflow (w2,模式=“pH”,步骤= c (2:7 )) ## ----------------------------------------------------------------------- wTotal < - combineMultiplicities (c (w1 w2)) wTotal < msmsWorkflow (wTotal步骤= 8,模式=“pH”,archivename = "输出 ") ## ----------------------------------------------------------------------- mb < - newMbWorkspace (wTotal) #[…)加载列表,执行工作流等 . ## ----------------------------------------------------------------------- sessionInfo ()