annotate lib.r @ 12:dcb9041cb9ea draft

planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 4897a06ef248e2e74e57a496dd68adbda3c828f1
author lecorguille
date Wed, 29 Nov 2017 09:47:20 -0500
parents de0d85537ee3
children 91c71f3808f3
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1 #Authors ABiMS TEAM
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2 #Lib.r for Galaxy Workflow4Metabolomics xcms tools
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3 #
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4 #version 2.4: lecorguille
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5 # add getPeaklistW4M
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6 #version 2.3: yguitton
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7 # correction for empty PDF when only 1 class
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8 #version 2.2
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9 # correct bug in Base Peak Chromatogram (BPC) option, not only TIC when scanrange used in xcmsSet
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10 # Note if scanrange is used a warning is prompted in R console but do not stop PDF generation
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11 #version 2.1: yguitton
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12 # Modifications made by Guitton Yann
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15 #@author G. Le Corguille
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16 #This function convert if it is required the Retention Time in minutes
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17 RTSecondToMinute <- function(variableMetadata, convertRTMinute) {
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18 if (convertRTMinute){
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19 #converting the retention times (seconds) into minutes
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20 print("converting the retention times into minutes in the variableMetadata")
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21 variableMetadata[,"rt"]=variableMetadata[,"rt"]/60
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22 variableMetadata[,"rtmin"]=variableMetadata[,"rtmin"]/60
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23 variableMetadata[,"rtmax"]=variableMetadata[,"rtmax"]/60
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24 }
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25 return (variableMetadata)
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26 }
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28 #@author G. Le Corguille
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29 #This function format ions identifiers
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30 formatIonIdentifiers <- function(variableMetadata, numDigitsRT=0, numDigitsMZ=0) {
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31 splitDeco = strsplit(as.character(variableMetadata$name),"_")
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32 idsDeco = sapply(splitDeco, function(x) { deco=unlist(x)[2]; if (is.na(deco)) return ("") else return(paste0("_",deco)) })
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33 namecustom = make.unique(paste0("M",round(variableMetadata[,"mz"],numDigitsMZ),"T",round(variableMetadata[,"rt"],numDigitsRT),idsDeco))
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34 variableMetadata=cbind(name=variableMetadata$name, namecustom=namecustom, variableMetadata[,!(colnames(variableMetadata) %in% c("name"))])
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35 return(variableMetadata)
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36 }
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38 #@author G. Le Corguille
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39 # value: intensity values to be used into, maxo or intb
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40 getPeaklistW4M <- function(xset, intval="into",convertRTMinute=F,numDigitsMZ=4,numDigitsRT=0,variableMetadataOutput,dataMatrixOutput) {
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41 variableMetadata_dataMatrix = peakTable(xset, method="medret", value=intval)
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42 variableMetadata_dataMatrix = cbind(name=groupnames(xset),variableMetadata_dataMatrix)
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44 dataMatrix = variableMetadata_dataMatrix[,(make.names(colnames(variableMetadata_dataMatrix)) %in% c("name", make.names(sampnames(xset))))]
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45
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46 variableMetadata = variableMetadata_dataMatrix[,!(make.names(colnames(variableMetadata_dataMatrix)) %in% c(make.names(sampnames(xset))))]
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47 variableMetadata = RTSecondToMinute(variableMetadata, convertRTMinute)
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48 variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=numDigitsRT, numDigitsMZ=numDigitsMZ)
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49
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50 write.table(variableMetadata, file=variableMetadataOutput,sep="\t",quote=F,row.names=F)
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51 write.table(dataMatrix, file=dataMatrixOutput,sep="\t",quote=F,row.names=F)
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52 }
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54 #@author Y. Guitton
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55 getBPC <- function(file,rtcor=NULL, ...) {
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56 object <- xcmsRaw(file)
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57 sel <- profRange(object, ...)
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58 cbind(if (is.null(rtcor)) object@scantime[sel$scanidx] else rtcor ,xcms:::colMax(object@env$profile[sel$massidx,sel$scanidx,drop=FALSE]))
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59 #plotChrom(xcmsRaw(file), base=T)
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60 }
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62 #@author Y. Guitton
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63 getBPCs <- function (xcmsSet=NULL, pdfname="BPCs.pdf",rt=c("raw","corrected"), scanrange=NULL) {
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64 cat("Creating BIC pdf...\n")
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65
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66 if (is.null(xcmsSet)) {
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67 cat("Enter an xcmsSet \n")
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68 stop()
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69 } else {
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70 files <- filepaths(xcmsSet)
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71 }
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73 phenoDataClass<-as.vector(levels(xcmsSet@phenoData[,1])) #sometime phenoData have more than 1 column use first as class
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75 classnames<-vector("list",length(phenoDataClass))
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76 for (i in 1:length(phenoDataClass)){
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77 classnames[[i]]<-which( xcmsSet@phenoData[,1]==phenoDataClass[i])
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78 }
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80 N <- dim(phenoData(xcmsSet))[1]
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82 TIC <- vector("list",N)
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84
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85 for (j in 1:N) {
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87 TIC[[j]] <- getBPC(files[j])
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88 #good for raw
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89 # seems strange for corrected
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90 #errors if scanrange used in xcmsSetgeneration
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91 if (!is.null(xcmsSet) && rt == "corrected")
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92 rtcor <- xcmsSet@rt$corrected[[j]]
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93 else
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94 rtcor <- NULL
9
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95
11
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96 TIC[[j]] <- getBPC(files[j],rtcor=rtcor)
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97 # TIC[[j]][,1]<-rtcor
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98 }
4
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99
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100
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101
11
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102 pdf(pdfname,w=16,h=10)
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103 cols <- rainbow(N)
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104 lty = 1:N
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105 pch = 1:N
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106 #search for max x and max y in BPCs
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107 xlim = range(sapply(TIC, function(x) range(x[,1])))
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108 ylim = range(sapply(TIC, function(x) range(x[,2])))
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109 ylim = c(-ylim[2], ylim[2])
4
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110
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111
11
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112 ##plot start
9
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113
11
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114 if (length(phenoDataClass)>2){
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115 for (k in 1:(length(phenoDataClass)-1)){
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116 for (l in (k+1):length(phenoDataClass)){
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117 #print(paste(phenoDataClass[k],"vs",phenoDataClass[l],sep=" "))
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118 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Base Peak Chromatograms \n","BPCs_",phenoDataClass[k]," vs ",phenoDataClass[l], sep=""), xlab = "Retention Time (min)", ylab = "BPC")
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119 colvect<-NULL
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120 for (j in 1:length(classnames[[k]])) {
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121 tic <- TIC[[classnames[[k]][j]]]
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122 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l")
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123 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l")
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124 colvect<-append(colvect,cols[classnames[[k]][j]])
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125 }
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126 for (j in 1:length(classnames[[l]])) {
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127 # i=class2names[j]
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128 tic <- TIC[[classnames[[l]][j]]]
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129 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l")
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130 colvect<-append(colvect,cols[classnames[[l]][j]])
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131 }
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132 legend("topright",paste(basename(files[c(classnames[[k]],classnames[[l]])])), col = colvect, lty = lty, pch = pch)
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133 }
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134 }
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135 }#end if length >2
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136
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137 if (length(phenoDataClass)==2){
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138 k=1
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139 l=2
4
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140 colvect<-NULL
11
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141 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Base Peak Chromatograms \n","BPCs_",phenoDataClass[k],"vs",phenoDataClass[l], sep=""), xlab = "Retention Time (min)", ylab = "BPC")
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142
4
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143 for (j in 1:length(classnames[[k]])) {
11
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144
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145 tic <- TIC[[classnames[[k]][j]]]
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146 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l")
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147 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l")
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148 colvect<-append(colvect,cols[classnames[[k]][j]])
4
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149 }
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150 for (j in 1:length(classnames[[l]])) {
11
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151 # i=class2names[j]
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152 tic <- TIC[[classnames[[l]][j]]]
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153 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l")
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154 colvect<-append(colvect,cols[classnames[[l]][j]])
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155 }
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156 legend("topright",paste(basename(files[c(classnames[[k]],classnames[[l]])])), col = colvect, lty = lty, pch = pch)
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157
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158 }#end length ==2
4
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159
11
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160 #case where only one class
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161 if (length(phenoDataClass)==1){
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162 k=1
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163 ylim = range(sapply(TIC, function(x) range(x[,2])))
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164 colvect<-NULL
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165 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Base Peak Chromatograms \n","BPCs_",phenoDataClass[k], sep=""), xlab = "Retention Time (min)", ylab = "BPC")
4
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166
11
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167 for (j in 1:length(classnames[[k]])) {
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168 tic <- TIC[[classnames[[k]][j]]]
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169 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l")
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170 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l")
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171 colvect<-append(colvect,cols[classnames[[k]][j]])
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172 }
4
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173
11
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174 legend("topright",paste(basename(files[c(classnames[[k]])])), col = colvect, lty = lty, pch = pch)
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175
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176 }#end length ==1
9
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177
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178 dev.off() #pdf(pdfname,w=16,h=10)
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179
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180 invisible(TIC)
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181 }
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182
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183
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184
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185 #@author Y. Guitton
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186 getTIC <- function(file,rtcor=NULL) {
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187 object <- xcmsRaw(file)
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188 cbind(if (is.null(rtcor)) object@scantime else rtcor, rawEIC(object,mzrange=range(object@env$mz))$intensity)
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189 }
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190
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191 ##
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192 ## overlay TIC from all files in current folder or from xcmsSet, create pdf
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193 ##
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194 #@author Y. Guitton
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195 getTICs <- function(xcmsSet=NULL,files=NULL, pdfname="TICs.pdf",rt=c("raw","corrected")) {
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196 cat("Creating TIC pdf...\n")
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197
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198 if (is.null(xcmsSet)) {
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199 filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
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200 filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|")
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201 if (is.null(files))
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202 files <- getwd()
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203 info <- file.info(files)
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204 listed <- list.files(files[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE)
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205 files <- c(files[!info$isdir], listed)
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206 } else {
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207 files <- filepaths(xcmsSet)
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208 }
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209
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210 phenoDataClass<-as.vector(levels(xcmsSet@phenoData[,1])) #sometime phenoData have more than 1 column use first as class
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211 classnames<-vector("list",length(phenoDataClass))
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212 for (i in 1:length(phenoDataClass)){
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213 classnames[[i]]<-which( xcmsSet@phenoData[,1]==phenoDataClass[i])
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214 }
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215
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216 N <- length(files)
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217 TIC <- vector("list",N)
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218
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219 for (i in 1:N) {
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220 if (!is.null(xcmsSet) && rt == "corrected")
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221 rtcor <- xcmsSet@rt$corrected[[i]] else
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222 rtcor <- NULL
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223 TIC[[i]] <- getTIC(files[i],rtcor=rtcor)
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224 }
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225
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226 pdf(pdfname,w=16,h=10)
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227 cols <- rainbow(N)
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228 lty = 1:N
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229 pch = 1:N
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230 #search for max x and max y in TICs
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231 xlim = range(sapply(TIC, function(x) range(x[,1])))
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232 ylim = range(sapply(TIC, function(x) range(x[,2])))
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233 ylim = c(-ylim[2], ylim[2])
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234
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235
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236 ##plot start
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237 if (length(phenoDataClass)>2){
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238 for (k in 1:(length(phenoDataClass)-1)){
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239 for (l in (k+1):length(phenoDataClass)){
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240 #print(paste(phenoDataClass[k],"vs",phenoDataClass[l],sep=" "))
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241 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Total Ion Chromatograms \n","TICs_",phenoDataClass[k]," vs ",phenoDataClass[l], sep=""), xlab = "Retention Time (min)", ylab = "TIC")
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242 colvect<-NULL
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243 for (j in 1:length(classnames[[k]])) {
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244 tic <- TIC[[classnames[[k]][j]]]
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245 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l")
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246 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l")
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247 colvect<-append(colvect,cols[classnames[[k]][j]])
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248 }
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249 for (j in 1:length(classnames[[l]])) {
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250 # i=class2names[j]
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251 tic <- TIC[[classnames[[l]][j]]]
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252 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l")
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253 colvect<-append(colvect,cols[classnames[[l]][j]])
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254 }
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255 legend("topright",paste(basename(files[c(classnames[[k]],classnames[[l]])])), col = colvect, lty = lty, pch = pch)
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256 }
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257 }
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258 }#end if length >2
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259 if (length(phenoDataClass)==2){
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260 k=1
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261 l=2
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262
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263 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Total Ion Chromatograms \n","TICs_",phenoDataClass[k],"vs",phenoDataClass[l], sep=""), xlab = "Retention Time (min)", ylab = "TIC")
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264 colvect<-NULL
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265 for (j in 1:length(classnames[[k]])) {
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266 tic <- TIC[[classnames[[k]][j]]]
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267 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l")
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268 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l")
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269 colvect<-append(colvect,cols[classnames[[k]][j]])
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270 }
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271 for (j in 1:length(classnames[[l]])) {
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272 # i=class2names[j]
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273 tic <- TIC[[classnames[[l]][j]]]
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274 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l")
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275 colvect<-append(colvect,cols[classnames[[l]][j]])
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276 }
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277 legend("topright",paste(basename(files[c(classnames[[k]],classnames[[l]])])), col = colvect, lty = lty, pch = pch)
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278
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279 }#end length ==2
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280
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281 #case where only one class
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282 if (length(phenoDataClass)==1){
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283 k=1
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284 ylim = range(sapply(TIC, function(x) range(x[,2])))
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285
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286 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Total Ion Chromatograms \n","TICs_",phenoDataClass[k], sep=""), xlab = "Retention Time (min)", ylab = "TIC")
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287 colvect<-NULL
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288 for (j in 1:length(classnames[[k]])) {
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289 tic <- TIC[[classnames[[k]][j]]]
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290 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l")
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291 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l")
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292 colvect<-append(colvect,cols[classnames[[k]][j]])
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293 }
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294
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295 legend("topright",paste(basename(files[c(classnames[[k]])])), col = colvect, lty = lty, pch = pch)
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296
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297 }#end length ==1
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298
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299 dev.off() #pdf(pdfname,w=16,h=10)
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300
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301 invisible(TIC)
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302 }
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303
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304
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305
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306 ##
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307 ## Get the polarities from all the samples of a condition
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308 #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM
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309 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM
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310 getSampleMetadata <- function(xcmsSet=NULL, sampleMetadataOutput="sampleMetadata.tsv") {
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311 cat("Creating the sampleMetadata file...\n")
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312
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313 #Create the sampleMetada dataframe
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314 sampleMetadata=xset@phenoData
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315 sampleNamesOrigin=rownames(sampleMetadata)
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316 sampleNamesMakeNames=make.names(sampleNamesOrigin)
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317
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318 if (any(duplicated(sampleNamesMakeNames))) {
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319 write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr())
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320 for (sampleName in sampleNamesOrigin) {
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321 write(paste(sampleName,"\t->\t",make.names(sampleName)),stderr())
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322 }
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323 stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
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324 }
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325
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326 if (!all(sampleNamesOrigin == sampleNamesMakeNames)) {
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327 cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n")
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328 for (sampleName in sampleNamesOrigin) {
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329 cat(paste(sampleName,"\t->\t",make.names(sampleName),"\n"))
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330 }
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331 }
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332
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333 sampleMetadata$sampleMetadata=sampleNamesMakeNames
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334 sampleMetadata=cbind(sampleMetadata["sampleMetadata"],sampleMetadata["class"]) #Reorder columns
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335 rownames(sampleMetadata)=NULL
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336
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337 #Create a list of files name in the current directory
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338 list_files=xset@filepaths
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339 #For each sample file, the following actions are done
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340 for (file in list_files){
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341 #Check if the file is in the CDF format
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342 if (!mzR:::netCDFIsFile(file)){
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343
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344 # If the column isn't exist, with add one filled with NA
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345 if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity=NA
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346
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347 #Create a simple xcmsRaw object for each sample
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348 xcmsRaw=xcmsRaw(file)
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349 #Extract the polarity (a list of polarities)
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350 polarity=xcmsRaw@polarity
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351 #Verify if all the scans have the same polarity
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352 uniq_list=unique(polarity)
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353 if (length(uniq_list)>1){
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354 polarity="mixed"
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355 } else {
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356 polarity=as.character(uniq_list)
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357 }
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358 #Transforms the character to obtain only the sample name
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359 filename=basename(file)
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360 library(tools)
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361 samplename=file_path_sans_ext(filename)
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362
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363 #Set the polarity attribute
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364 sampleMetadata$polarity[sampleMetadata$sampleMetadata==samplename]=polarity
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365
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366 #Delete xcmsRaw object because it creates a bug for the fillpeaks step
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367 rm(xcmsRaw)
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368 }
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369
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370 }
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371
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372 write.table(sampleMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=sampleMetadataOutput)
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373
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374 return(list("sampleNamesOrigin"=sampleNamesOrigin,"sampleNamesMakeNames"=sampleNamesMakeNames))
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375
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376 }
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377
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378
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379 ##
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380 ## This function check if xcms will found all the files
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381 ##
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382 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM
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383 checkFilesCompatibilityWithXcms <- function(directory) {
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384 cat("Checking files filenames compatibilities with xmcs...\n")
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385 # WHAT XCMS WILL FIND
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386 filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
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387 filepattern <- paste(paste("\\.", filepattern, "$", sep = ""),collapse = "|")
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388 info <- file.info(directory)
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389 listed <- list.files(directory[info$isdir], pattern = filepattern,recursive = TRUE, full.names = TRUE)
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390 files <- c(directory[!info$isdir], listed)
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391 files_abs <- file.path(getwd(), files)
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392 exists <- file.exists(files_abs)
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393 files[exists] <- files_abs[exists]
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394 files[exists] <- sub("//","/",files[exists])
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395
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396 # WHAT IS ON THE FILESYSTEM
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397 filesystem_filepaths=system(paste("find $PWD/",directory," -not -name '\\.*' -not -path '*conda-env*' -type f -name \"*\"", sep=""), intern=T)
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398 filesystem_filepaths=filesystem_filepaths[grep(filepattern, filesystem_filepaths, perl=T)]
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399
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400 # COMPARISON
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401 if (!is.na(table(filesystem_filepaths %in% files)["FALSE"])) {
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402 write("\n\nERROR: List of the files which will not be imported by xcmsSet",stderr())
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403 write(filesystem_filepaths[!(filesystem_filepaths %in% files)],stderr())
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404 stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
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405 }
4
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406 }
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407
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408
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409
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410 ##
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411 ## This function check if XML contains special caracters. It also checks integrity and completness.
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412 ##
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413 #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM
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414 checkXmlStructure <- function (directory) {
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415 cat("Checking XML structure...\n")
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416
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417 cmd=paste("IFS=$'\n'; for xml in $(find",directory,"-not -name '\\.*' -not -path '*conda-env*' -type f -iname '*.*ml*'); do if [ $(xmllint --nonet --noout \"$xml\" 2> /dev/null; echo $?) -gt 0 ]; then echo $xml;fi; done;")
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418 capture=system(cmd,intern=TRUE)
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419
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420 if (length(capture)>0){
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421 #message=paste("The following mzXML or mzML file is incorrect, please check these files first:",capture)
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422 write("\n\nERROR: The following mzXML or mzML file(s) are incorrect, please check these files first:", stderr())
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423 write(capture, stderr())
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424 stop("ERROR: xcmsSet cannot continue with incorrect mzXML or mzML files")
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425 }
9
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426
4
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427 }
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428
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429
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430 ##
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431 ## This function check if XML contain special characters
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432 ##
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433 #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM
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434 deleteXmlBadCharacters<- function (directory) {
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435 cat("Checking Non ASCII characters in the XML...\n")
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436
11
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437 processed=F
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438 l=system( paste("find",directory, "-not -name '\\.*' -not -path '*conda-env*' -type f -iname '*.*ml*'"),intern=TRUE)
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439 for (i in l){
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440 cmd=paste("LC_ALL=C grep '[^ -~]' \"",i,"\"",sep="")
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441 capture=suppressWarnings(system(cmd,intern=TRUE))
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442 if (length(capture)>0){
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443 cmd=paste("perl -i -pe 's/[^[:ascii:]]//g;'",i)
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444 print( paste("WARNING: Non ASCII characters have been removed from the ",i,"file") )
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445 c=system(cmd,intern=TRUE)
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446 capture=""
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447 processed=T
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448 }
4
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449 }
11
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450 if (processed) cat("\n\n")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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451 return(processed)
4
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452 }
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453
2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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454
9
ee29f0a6e361 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 08e7f269a5c59687a7768be8db5fcb4e4d736093
lecorguille
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455 ##
4
2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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456 ## This function will compute MD5 checksum to check the data integrity
2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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457 ##
2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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458 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr
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459 getMd5sum <- function (directory) {
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de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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460 cat("Compute md5 checksum...\n")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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461 # WHAT XCMS WILL FIND
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462 filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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463 filepattern <- paste(paste("\\.", filepattern, "$", sep = ""),collapse = "|")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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464 info <- file.info(directory)
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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465 listed <- list.files(directory[info$isdir], pattern = filepattern,recursive = TRUE, full.names = TRUE)
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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466 files <- c(directory[!info$isdir], listed)
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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467 exists <- file.exists(files)
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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468 files <- files[exists]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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469
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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470 library(tools)
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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471
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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472 #cat("\n\n")
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lecorguille
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473
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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474 return(as.matrix(md5sum(files)))
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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475 }
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476
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lecorguille
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diff changeset
477
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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478 # This function get the raw file path from the arguments
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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479 getRawfilePathFromArguments <- function(singlefile, zipfile, listArguments) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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480 if (!is.null(listArguments[["zipfile"]])) zipfile = listArguments[["zipfile"]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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481 if (!is.null(listArguments[["zipfilePositive"]])) zipfile = listArguments[["zipfilePositive"]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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482 if (!is.null(listArguments[["zipfileNegative"]])) zipfile = listArguments[["zipfileNegative"]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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483
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lecorguille
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484 if (!is.null(listArguments[["singlefile_galaxyPath"]])) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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485 singlefile_galaxyPaths = listArguments[["singlefile_galaxyPath"]];
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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486 singlefile_sampleNames = listArguments[["singlefile_sampleName"]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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487 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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488 if (!is.null(listArguments[["singlefile_galaxyPathPositive"]])) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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489 singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathPositive"]];
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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490 singlefile_sampleNames = listArguments[["singlefile_sampleNamePositive"]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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491 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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492 if (!is.null(listArguments[["singlefile_galaxyPathNegative"]])) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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493 singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathNegative"]];
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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494 singlefile_sampleNames = listArguments[["singlefile_sampleNameNegative"]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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495 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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496 if (exists("singlefile_galaxyPaths")){
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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497 singlefile_galaxyPaths = unlist(strsplit(singlefile_galaxyPaths,","))
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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498 singlefile_sampleNames = unlist(strsplit(singlefile_sampleNames,","))
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2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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499
11
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500 singlefile=NULL
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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501 for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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502 singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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503 singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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504 singlefile[[singlefile_sampleName]] = singlefile_galaxyPath
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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505 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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506 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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507 for (argument in c("zipfile","zipfilePositive","zipfileNegative","singlefile_galaxyPath","singlefile_sampleName","singlefile_galaxyPathPositive","singlefile_sampleNamePositive","singlefile_galaxyPathNegative","singlefile_sampleNameNegative")) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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508 listArguments[[argument]]=NULL
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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509 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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510 return(list(zipfile=zipfile, singlefile=singlefile, listArguments=listArguments))
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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511 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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512
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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diff changeset
513
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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514 # This function retrieve the raw file in the working directory
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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515 # - if zipfile: unzip the file with its directory tree
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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516 # - if singlefiles: set symlink with the good filename
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517 retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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518 if(!is.null(singlefile) && (length("singlefile")>0)) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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519 for (singlefile_sampleName in names(singlefile)) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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520 singlefile_galaxyPath = singlefile[[singlefile_sampleName]]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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521 if(!file.exists(singlefile_galaxyPath)){
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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522 error_message=paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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523 print(error_message); stop(error_message)
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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524 }
4
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525
11
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526 file.symlink(singlefile_galaxyPath,singlefile_sampleName)
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527 }
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528 directory = "."
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diff changeset
529
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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530 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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531 if(!is.null(zipfile) && (zipfile!="")) {
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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diff changeset
532 if(!file.exists(zipfile)){
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
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533 error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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534 print(error_message)
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535 stop(error_message)
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lecorguille
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536 }
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lecorguille
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diff changeset
537
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
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diff changeset
538 #list all file in the zip file
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
539 #zip_files=unzip(zipfile,list=T)[,"Name"]
4
2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
parents:
diff changeset
540
11
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
541 #unzip
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
542 suppressWarnings(unzip(zipfile, unzip="unzip"))
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
543
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
544 #get the directory name
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
545 filesInZip=unzip(zipfile, list=T);
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
546 directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1])));
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
547 directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
548 directory = "."
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
549 if (length(directories) == 1) directory = directories
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
550
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
551 cat("files_root_directory\t",directory,"\n")
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
552
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
553 }
de0d85537ee3 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit a6f5f18b3d6130f7d7fbb9f2df856838c6217797
lecorguille
parents: 9
diff changeset
554 return (directory)
4
2edfa5e1f719 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
parents:
diff changeset
555 }