# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量1:LoadLib # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #库(xcms)库(MassSpecWavelet) # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量2:LoadData # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #库(msdata) mzdatapath < -系统。文件(“fticr”,包=“msdata”) mzdatafiles < -列表。文件(mzdatapath,递归= TRUE, full.names = TRUE)猫(“开始xcmsDirect.Rnw”) # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # 3号块:ProcessData # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #数据。意思< -”数据。意味着“x < - xcmsSet(方法=“垃圾”,文件= mzdatafiles尺度= c (1、4、9), nearbyPeak = T,冗长。列= FALSE, winSize。噪音= 500,SNR.method = "数据。意思是“snthr = 10) # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量4:CreateExample # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # xs4 < xcmsSet(= =“垃圾”方法,文件mzdatafiles[1],鳞片= c (1、4、9), nearbyPeak = T,详细。列= FALSE, winSize。噪音= 500,信噪比。方法= "数据。意味着“snthr = 10) masslist < - xs4@peaks [c (1、4、7), " mz "] xs4@peaks (,“mz”) <——xs4@peaks (,“mz”) + 0.00001 * runif (1 0 - 0.4) * xs4@peaks (,“mz”) + 0.0001 # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块5号:# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # xs4c < -校准(xs4 calibrants = masslist方法=“edgeshift mzabs = 0.0001, mzppm = 5,邻居= 3,plotres = TRUE) # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量6:MzClust # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # xsg < - - - - - -集团(xs、方法=“MzClust”) xsg # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量7:ShowGroups # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #集团(xsg)[1:10],山峰(xsg) [groupidx (xsg)[[1]]] # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量8:FillPeaks # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # groupval (xsg) [1] xsgf <——FillPeaks (xsg、方法=“垃圾”)groupval (xsgf、“medret”、“成”)[1:10],# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #块数量9:AnalysisVisualize # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # reporttab < - diffreport (xsgf、“ham4”、“ham5”,“例子”,eicmax = 4, h = 480 w = 640) reporttab [1:4,]