Mercurial > repos > lecorguille > camera_annotate

annotate abims_CAMERA_annotateDiffreport.xml @ 16:a2c49996603e draft

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author lecorguille
date Wed, 19 Sep 2018 03:22:21 -0400
parents 6139bfcc95cb
children 73d82de36369
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1 <tool id="abims_CAMERA_annotateDiffreport" name="CAMERA.annotate" version="2.2.3">
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3 <description>CAMERA annotate function. Returns annotation results (isotope peaks, adducts and fragments) and a diffreport if more than one condition.</description>
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5 <macros>
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6 <import>macros.xml</import>
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7 </macros>
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8
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9 <expand macro="requirements"/>
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10 <expand macro="stdio"/>
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12 <command><![CDATA[
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13 @COMMAND_CAMERA_SCRIPT@
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14 xfunction annotatediff
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15 image '$image'
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17 nSlaves \${GALAXY_SLOTS:-1}
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18
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19 ## output
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20 variableMetadataOutput '$variableMetadata'
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21 dataMatrixOutput '$datamatrix'
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22
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23 ## groupFWHM
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24 sigma $groupfwhm.sigma
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25 perfwhm $groupfwhm.perfwhm
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27 ## findGeneral
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28 ppm $findgeneral.ppm
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29 mzabs $findgeneral.mzabs
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30
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31 ## findIsotopes
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32 maxcharge $findisotopes.maxcharge
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33 maxiso $findisotopes.maxiso
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34 minfrac $findisotopes.minfrac
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35
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36 quick $quick_block.quick
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37 #if $quick_block.quick == "FALSE":
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38 xsetRdataOutput '$rdata_quick_false'
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39
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40 ## groupcorr
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41 cor_eic_th $quick_block.groupcorr.cor_eic_th
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42 graphMethod $quick_block.groupcorr.graphMethod
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43 pval $quick_block.groupcorr.pval
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44 calcCiS $quick_block.groupcorr.calcCiS
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45 calcIso $quick_block.groupcorr.calcIso
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46 calcCaS $quick_block.groupcorr.calcCaS
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47
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48 ## findadducts
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49 polarity $quick_block.findadducts.polarity
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50 max_peaks $quick_block.findadducts.max_peaks
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51 #if $quick_block.findadducts.rules_block.rules_select == "FALSE":
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52 multiplier $quick_block.findadducts.rules_block.multiplier
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53 #else
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54 rules $quick_block.findadducts.rules_block.rules
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55 #end if
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56 #else
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57 xsetRdataOutput '$rdata_quick_true'
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58 #end if
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59
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60 #if $diffreport.options.option == "show":
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61 ## diffreport
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62 runDiffreport TRUE
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63 eicmax $diffreport.options.eicmax
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64 eicwidth $diffreport.options.eicwidth
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65 value $diffreport.options.value
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66 sortpval $diffreport.options.sortpval
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67 h $diffreport.options.h
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68 w $diffreport.options.w
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69 mzdec $diffreport.options.mzdec
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70 #end if
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71
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72 @COMMAND_PEAKLIST@
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74 @COMMAND_FILE_LOAD@
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75
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76 ]]></command>
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78 <inputs>
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79
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80
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81 <param name="image" type="data" label="RData file" format="rdata.xcms.fillpeaks,rdata" help="output file from another function xcms (fillPeaks)" />
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82
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83 <section name="groupfwhm" title="Group co-eluted peaks based on RT [groupFWHM]" expanded="True">
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84 <param name="sigma" type="integer" value="6" label="Multiplier of the standard deviation" help="[sigma]" />
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85 <param name="perfwhm" type="float" value="0.6" max="1" min="0" label="Percentage of FWHM width" help="[perfwhm]" />
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86 </section>
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87
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88 <section name="findgeneral" title="Annotation general options" expanded="True">
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89 <param name="ppm" type="integer" value="5" label="General ppm error" help="[ppm]" />
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90 <param name="mzabs" type="float" value="0.015" label="General absolut error in m/z" help="[mzabs]" />
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91 </section>
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92
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93 <section name="findisotopes" title="Annotate Isotopes [findIsotopes]" expanded="True">
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94 <param name="maxcharge" type="integer" value="3" label="Max. ion charge" help="[maxcharge]" />
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95 <param name="maxiso" type="integer" value="4" label="Max. number of expected isotopes" help="[maxiso]" />
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96 <param name="minfrac" type="float" value="0.5" max="1" min="0" label="The percentage number of samples, which must satisfy the C12/C13 rule for isotope annotation" help="[minfrac]" />
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97 </section>
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98
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99 <conditional name="quick_block">
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100 <param name="quick" type="select" label="Mode" help="[quick] If TRUE, use only groupFWHM and findIsotopes functions. Else if FALSE, use also groupCorr and findAdducts">
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101 <option value="FALSE" selected="true">All functions</option>
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102 <option value="TRUE">Only groupFWHM and findIsotopes functions [quick]</option>
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103 </param>
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104 <when value="FALSE">
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105
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106 <section name="groupcorr" title="Verifying grouping co-eluted peaks [groupCorr]" expanded="True">
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107 <param name="cor_eic_th" type="float" value="0.75" max="1" min="0" label="groupCorr: correlation threshold (0..1)" help="[cor_eic_th]" />
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108 <param name="graphMethod" type="select" label="groupCorr: Method selection for grouping peaks after correlation analysis into pseudospectra" help="[graphMethod]">
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109 <option value="hcs" selected="true">hcs</option>
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110 <option value="lpc">lpc</option>
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111 </param>
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112 <param name="pval" type="float" value="0.05" max="1" min="0" label="groupCorr: significant correlation threshold" help="[pval]" />
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113 <param name="calcCiS" type="boolean" checked="true" truevalue="TRUE" falsevalue="FALSE" label="groupCorr: Use correlation inside samples for peak grouping" help="[calcCiS]"/>
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114 <param name="calcIso" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="groupCorr: Use isotopic relationship for peak grouping" help="[calcIso]"/>
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115 <param name="calcCaS" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="groupCorr: Use correlation across samples for peak grouping" help="[calcCaS]"/>
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116 </section>
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117
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118 <section name="findadducts" title="Annotate Adducts [findAdducts]" expanded="True">
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119 <param name="polarity" type="select" label="Which polarity mode was used for measuring of the ms sample" help="polarity">
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120 <option value="positive" >positive</option>
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121 <option value="negative" selected="true">negative</option>
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122 </param>
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123 <param name="max_peaks" type="integer" value="100" label="How much peaks will be calculated in every thread using the parallel mode" help="[max_peaks]" />
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124 <conditional name="rules_block">
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125 <param name="rules_select" type="select" label="Use a personal ruleset file">
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126 <option value="TRUE">TRUE</option>
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127 <option value="FALSE" selected="true">FALSE</option>
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128 </param>
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129 <when value="FALSE">
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130 <param name="multiplier" type="integer" value="3" label="If no ruleset is provided, calculate ruleset with max. number n of [nM+x] clusterions" help="[multiplier]" />
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131 </when>
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132 <when value="TRUE">
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133 <param name="rules" type="data" format="csv" label="User defined ruleset" help="[rules]" />
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134 </when>
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135 </conditional>
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136 </section>
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137
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138 </when>
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139 <when value="TRUE">
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140 <param name="polarity" type="hidden" value="quick" label="for the output label" help="for the output label" />
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141 </when>
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142 </conditional>
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143
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144 <!-- Diffreport specific parameters -->
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145 <section name="diffreport" title="Statistics and results export: [diffreport]" expanded="True">
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146 <conditional name="options">
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147 <param name="option" type="select" label="Number of condition">
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148 <option value="hide" selected="true">One condition</option>
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149 <option value="show">Two or more conditions</option>
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150 </param>
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151 <when value="show">
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152 <param name="eicmax" type="integer" value="0" label="Number of the most significantly different analytes to create EICs for" help="[eicmax]" />
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153 <param name="eicwidth" type="integer" value="200" label="Width (in seconds) of EICs produced" help="[eicwidth]" />
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154 <param name="value" type="select" label="Intensity values to be used for the diffreport" help="[value]">
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155 <option value="into" selected="true">into</option>
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156 <option value="maxo" >maxo</option>
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157 <option value="intb">intb</option>
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158 </param>
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159 <param name="h" type="integer" value="480" label="Numeric variable for the height of the eic and boxplots that are printed out" help="[height]" />
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160 <param name="w" type="integer" value="640" label="Numeric variable for the width of the eic and boxplots print out made" help="[width]" />
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161 <param name="mzdec" type="integer" value="2" label="Number of decimal places of title m/z values in the eic plot" help="[mzdec]" />
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162 <param name="sortpval" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="logical indicating whether the reports should be sorted by p-value" help="[sortpval]"/>
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163 </when>
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164 <when value="hide">
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165 </when>
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166 </conditional>
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167 </section>
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168
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169 <expand macro="input_peaklist"/>
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170 <expand macro="input_file_load"/>
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171 </inputs>
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172
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173 <outputs>
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174 <data name="variableMetadata" format="tabular" label="${image.name[:-6]}.annotate.variableMetadata.tsv" />
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175 <data name="datamatrix" format="tabular" label="${image.name[:-6]}.annotate.dataMatrix.tsv" />
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176 <data name="rdata_quick_false" format="rdata.camera.quick" label="${image.name[:-6]}.annotate.${$quick_block.findadducts.polarity}.Rdata" >
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177 <filter>quick_block['quick'] == 'FALSE'</filter>
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178 <change_format>
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179 <when input="quick_block.findadducts.polarity" value="positive" format="rdata.camera.positive" />
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180 <when input="quick_block.findadducts.polarity" value="negative" format="rdata.camera.negative" />
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181 </change_format>
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182 </data>
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183 <data name="rdata_quick_true" format="rdata.camera.quick" label="${image.name[:-6]}.annotate.quick.Rdata" >
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184 <filter>quick_block['quick'] == 'TRUE'</filter>
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185 </data>
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186 <data name="output_diffreport" format="text" label="${image.name[:-6]}.annotateDiffreport" hidden="true">
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187 <filter>diffreport['options']['option'] == 'show'</filter>
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188 <discover_datasets pattern="__designation_and_ext__" directory="pdf" visible="true" />
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189 <discover_datasets pattern="__designation_and_ext__" directory="tabular" visible="true" />
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190 </data>
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191 </outputs>
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192
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193 <tests>
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194 <!--<test>
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195 <param name="image" value="faahKO.xset.group.retcor.group.fillpeaks.RData"/>
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196 <expand macro="test_annotate_diffreport"/>
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197 <expand macro="test_annotate_quick_true"/>
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198 <expand macro="test_file_load_zip"/>
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199 <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv" />
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200 <output name="datamatrix" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv" />
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201 </test>-->
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202 <test>
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203 <param name="image" value="faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData"/>
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204 <expand macro="test_annotate_diffreport"/>
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205 <expand macro="test_annotate_quick_true"/>
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206 <expand macro="test_file_load_single"/>
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207 <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv" />
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208 <output name="datamatrix" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv" />
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209 </test>
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210 <test>
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211 <param name="image" value="faahKO-single.xset.merged.group.retcor.group.fillpeaks-xcms3.RData"/>
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212 <expand macro="test_annotate_diffreport"/>
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213 <expand macro="test_annotate_quick_true"/>
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214 <expand macro="test_file_load_single"/>
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215 <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata-xcms3.tsv" />
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216 <output name="datamatrix" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix-xcms3.tsv" />
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217 </test>
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218 <test>
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219 <param name="image" value="faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData"/>
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220 <expand macro="test_annotate_diffreport"/>
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221 <conditional name="quick_block">
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222 <expand macro="test_annotate_quick_false" />
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223 <section name="findadducts">
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224 <param name="polarity" value="negative"/>
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225 <conditional name="rules_block">
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226 <param name="rules_select" value="TRUE"/>
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227 <param name="rules" value="CASMI_extended_NEG_rules.csv" ftype="csv"/>
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228 </conditional>
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229 </section>
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230 </conditional>
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231 <expand macro="test_file_load_single"/>
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232 <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.variableMetadata.tsv" />
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233 <output name="datamatrix" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.dataMatrix.tsv" />
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234 </test>
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235 </tests>
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236
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239 <help><![CDATA[
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240
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241 @HELP_AUTHORS@
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242
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243 ================
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244 CAMERA.annotate
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245 ================
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246
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247 -----------
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248 Description
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249 -----------
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250
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251 The R-package CAMERA is a Collection of Algorithms for MEtabolite
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252 pRofile Annotation. Its primary purpose is the annotation and evaluation of
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253 LC-MS data. It includes algorithms for annotation of isotope peaks, adducts
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254 and fragments in peak lists. Additional methods cluster mass signals that
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255 originate from a single metabolite, based on rules for mass differences and
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256 peak shape comparison. To use the strength of already existing programs,
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257 CAMERA is designed to interact directly with processed peak data from the
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258 R-package **xcms**.
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259
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260 **What it does?**
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261
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262 The CAMERA annotation procedure can be split into two parts: We want to answer the questions which peaks occur from the same molecule and secondly compute its exact mass and annotate the ion species. Therefore CAMERA annotation workflow contains following primary functions: 1. peak grouping after retention time (**groupFWHM**) 2. peak group verification with peakshape correlation (**groupCorr**) Both methods separate peaks into different groups, which we define as ”pseu- dospectra”. Those pseudospectra can consists from one up to 100 ions, de- pending on the molecules amount and ionizability. Afterwards the exposure of the ion species can be performed with: 2 1. annotation of possible isotopes (**findIsotopes**) 2. annotation of adducts and calculating hypothetical masses for the group (**findAdducts**) This workflow results in a data-frame similar to a xcms peak table, that can be easily stored in a comma separated table .csv (Excel-readable).
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263
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264 If you have two or more conditions, it will return a diffreport result within the annotation results.
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265 The diffreport result shows the most significant differences between two sets of samples. Optionally
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266 create extracted ion chromatograms for the most significant differences.
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267
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268
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269 -----------------
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270 Workflow position
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271 -----------------
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272
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273
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274 **Upstream tools**
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275
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276 ========================= ==================== ====================== ==========
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277 Name output file format parameter
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278 ========================= ==================== ====================== ==========
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279 xcms.fillPeaks xset.fillPeaks.RData rdata.xcms.fillpeaks RData file
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280 ========================= ==================== ====================== ==========
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281
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282
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283 **Downstream tools**
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284
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285 +---------------------------+---------------------------------------+------------------------------------------------+
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286 | Name | Output file | Format |
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287 +===========================+=======================================+================================================+
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288 |CAMERA_combinexsAnnot |xset.annotate.Rdata | rdata.camera.positive or rdata.camera.negative |
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289 +---------------------------+---------------------------------------+------------------------------------------------+
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290 |Determine Vdk or Lowess |xset.annotate.dataMatrix.tsv | Tabular |
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291 +---------------------------+---------------------------------------+------------------------------------------------+
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292 |Normalization Vdk/Lowess |xset.annotate.dataMatrix.tsv | Tabular |
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293 +---------------------------+---------------------------------------+------------------------------------------------+
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294 |Anova |xset.annotate.dataMatrix.tsv | Tabular |
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295 +---------------------------+---------------------------------------+------------------------------------------------+
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296 |PCA |xset.annotate.dataMatrix.tsv | Tabular |
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297 +---------------------------+---------------------------------------+------------------------------------------------+
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298 |Hierarchical Clustering |xset.annotate.dataMatrix.tsv | Tabular |
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299 +---------------------------+---------------------------------------+------------------------------------------------+
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300
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301
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302 The output file **xset.annotate.dataMatrix.tsv** is an tabular file. You can continue your analysis using it in the following tools:
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303
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304 | Determine Vdk or Lowess
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305 | Normalization Vdk/Lowess
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306 | Anova
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307 | PCA
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308 | Hierarchical Clustering
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309
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310
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311 **General schema of the metabolomic workflow**
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312
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313 .. image:: annotate_workflow.png
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314
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315 -----------
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316 Input files
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317 -----------
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318
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319 +---------------------------+---------------------------+
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320 | Parameter : num + label | Format |
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321 +===========================+===========================+
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322 | 1 : RData file | rdata.xcms.fillpeaks |
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323 +---------------------------+---------------------------+
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324
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325
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326 [Optional] User defined ruleset:
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327 --------------------------------
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328
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329 Example:
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330
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331 | "name","nmol","charge","massdiff","oidscore","quasi","ips"
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332 | "[M-H]-",1,-1,-1.007276,1,1,1
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333 | "[M-2H]2-",1,-2,-2.014552,2,0,1
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334 | "[M-3H]3-",1,-3,-3.021828,3,0,1
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335 | "[M-2H+Na]-",1,-1,20.974666,4,0,0.25
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336 | "[M-H+Cl]2-",1,-2,33.962126,5,0,1
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337 | "[M-2H+K]-",1,-1,36.948606,6,0,0.25
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338 | "[M+Cl]-",1,-1,34.969402,7,1,1
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339 | "[M+2Cl]2-",1,-2,69.938804,8,0,1
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340 | "[2M-H]-",2,-1,-1.007276,1,0,0.5
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341
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342 ----------
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343 Parameters
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344 ----------
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345
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346 diffreport: Intensity values to be used for the diffreport
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347 ----------------------------------------------------------
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348
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349 | If **value="into"**, integrated peak intensities are used.
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350 | If **value="maxo"**, maximum peak intensities are used.
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351 | If **value="intb"**, baseline corrected integrated peak intensities are used (only available if peak detection was done by ‘findPeaks.centWave’).
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352
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353
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354
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355 ------------
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356 Output files
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357 ------------
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358
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359 xset.annotate.variableMetadata.tsv
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360
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361 | For each metabolite (row) :
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362 | the value of the intensity in each sample, fold, anova, mzmed, mzmin, mzmax, rtmed, rtmin, rtmax, npeaks, isotopes, adduct and pcgroup
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363
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364 xset.annotate.dataMatrix.tsv
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365
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366 | A tabular file which represents for each metabolite (row), the value of the intensity in each sample (column).
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367
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368 xset.annotate.zip
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369
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370 | It contains filebase_eic, filebase_box and filebase.tsv for one conditon vs another (Anova analysis).
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371
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372 xset.annotate.Rdata rdata.camera.quick or rdata.camera.positive or rdata.camera.negative
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373
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374 | Rdata file, that be used outside Galaxy in R.
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375
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376 ------
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377
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378 .. class:: infomark
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379
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380 The output **"xset.annotate.dataMatrix.tsv"** is a tabular file. You can continue your analysis using it in the following tools of the workflow:
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381
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382 | Determine Vdk or Lowess (Data correction)
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383 | Normalization Vdk/Lowess (Data correction)
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384 | Anova (Statistical analysis)
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385 | PCA (Statistical analysis)
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386 | Hierarchical Clustering (Statistical analysis)
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387
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388
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389 ---------------------------------------------------
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390
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391 ---------------
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392 Working example
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393 ---------------
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394
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395 Input files
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396 -----------
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397
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398 | RData file -> **xset.fillPeaks.RData**
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399
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400 Parameters
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401 ----------
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402
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403 | sortpval -> **false**
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404 | sigma -> **6 (default)**
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405 | perfwhm -> **0.6 (default)**
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406 | maxcharge -> **3 (default)**
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407 | maxiso -> **4 (default)**
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408 | minfrac -> **0.5 (default)**
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409 | ppm -> **500**
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410 | mzabs -> **0.015(default)**
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411 | Advanced options -> **hide**
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412 | Numver of condition -> Two or more conditioons
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413 | eicmax -> **200**
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414 | eicwidth -> **200 (default)**
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415
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416
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417
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418 Output files
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419 ------------
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420
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421 **Example of an xset.annotate.dataMatrix.tsv output**
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422
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423 .. image:: annotatediffreport_dataMatrix.png
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424
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425 **Example of a part of xset.annotate.variableMetadata.tsv output**
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426
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427 .. image:: annotatediffreport_variableMetadata.png
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428
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429
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430 ---------------------------------------------------
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431
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432 Changelog/News
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433 --------------
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434
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435 **Version 2.2.3 - 30/04/2018**
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436
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437 - NEW: support the new xcms 3.0.0 wrapper
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438
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439 **Version 2.2.2 - 01/03/2018**
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440
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441 - UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0
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442
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443 **Version 2.2.1 - 29/11/2017**
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444
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445 - BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C
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446
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447 **Version 2.2.0 - 28/03/2017**
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448
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449 - BUGFIX: the diffreport ids didn't convert the rt in minute as the other export
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450
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451 - UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata.
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452
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453 - IMPROVEMENT: add some sections within to separate the different parts of the process
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454
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455 - IMPROVEMENT: add the possibility to use defined ruleset
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456
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457 - IMPROVEMENT: add the possibility to set the MZ digit within the identifiants
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458
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459 - IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet
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460
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461
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462 **Version 2.1.5 - 21/04/2016**
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463
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464 - UPGRADE: upgrade the CAMERA version from 1.22.0 to 1.26.0
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465
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466
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467 **Version 2.1.4 - 18/04/2016**
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468
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469 - TEST: refactoring to pass planemo test using conda dependencies
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470
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471
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472 **Version 2.1.3 - 10/02/2016**
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473
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474 - BUGFIX: better management of errors. Datasets remained green although the process failed
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475
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476 - BUGFIX: the conversion into minutes of the retention time was applied to the diffreport outputs (several conditions)
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477
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478 - IMPROVEMENT: when there are several conditions, the tool will generate individual datasets (tsv, pdf) instead of a zip file. The usual png (eic, boxplot) will from now be integrated in two pdf.
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479
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480 - UPDATE: refactoring of internal management of inputs/outputs
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481
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482
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483 **VERSION 2.1.0 - 09/10/2015**
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484
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485 - BUGFIX: There was a bug with the CAMERA.annotate (generating a bad dataMatrix (intensities which don't match with the metabolites))
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486
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487
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488 **VERSION 2.1.0 - 07/06/2015**
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489
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490 - IMPROVEMENT: new datatype/dataset formats (rdata.camera.positive, rdata.camera.negative, rdata.camera.quick ...) will facilitate the sequence of tools and so avoid incompatibility errors.
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491
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492 - IMPROVEMENT: parameter labels have changed to facilitate their reading.
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493
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494 - UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions
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495
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496
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497 ]]></help>
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498
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499 <expand macro="citation" />
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500
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501
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502 </tool>