Mercurial > repos > lecorguille > xcms_group

annotate abims_xcms_group.xml @ 28:2b676d5eb848 draft default tip

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planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e
author workflow4metabolomics
date Mon, 11 Sep 2023 09:16:31 +0000
parents d45a786cbc40
children
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2b676d5eb848 planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e
workflow4metabolomics
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1 <tool id="abims_xcms_group" name="xcms groupChromPeaks (group)" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@">
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3 <description>Perform the correspondence, the grouping of chromatographic peaks within and between samples.</description>
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4
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5 <macros>
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6 <import>macros.xml</import>
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7 <import>macros_xcms.xml</import>
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8 </macros>
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10 <expand macro="requirements"/>
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11 <expand macro="stdio"/>
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13 <command><![CDATA[
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14 @COMMAND_RSCRIPT@/xcms_group.r
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15 image '$image'
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17 method $methods.method
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18 #if $methods.method == "PeakDensity":
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19 bw $methods.bw
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20 minFraction $methods.minFraction
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21 minSamples $methods.minSamples
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22 binSize $methods.binSize
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23 ## Advanced
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24 maxFeatures $methods.PeakDensityAdv.maxFeatures
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25 #elif $methods.method == "MzClust":
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26 ppm $methods.ppm
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27 absMz $methods.absMz
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28 minFraction $methods.minFraction
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29 minSamples $methods.minSamples
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30 #else:
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31 mzVsRtBalance $methods.mzVsRtBalance
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32 absMz $methods.absMz
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33 absRt $methods.absRt
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34 kNN $methods.kNN
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35 #end if
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37 @COMMAND_PEAKLIST@
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38
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39 @COMMAND_FILE_LOAD@
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41 @COMMAND_LOG_EXIT@
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42 ]]></command>
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44 <inputs>
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45 <param name="image" type="data" format="rdata.xcms.findchrompeaks,rdata.xcms.group,rdata.xcms.retcor,rdata" label="@INPUT_IMAGE_LABEL@" help="@INPUT_IMAGE_HELP@ from: findChromPeaks, groupChromPeaks or adjustRtime" />
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46 <conditional name="methods">
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47 <param name="method" type="select" label="Method to use for grouping" help="See the help section below">
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48 <option value="PeakDensity" selected="true">PeakDensity - peak grouping based on time dimension peak densities</option>
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49 <option value="MzClust">MzClust - high resolution peak grouping for single spectra (direct infusion) MS data</option>
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50 <option value="NearestPeaks">NearestPeaks - chromatographic peak grouping based on their proximity in the mz-rt space</option>
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51 </param>
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52 <when value="PeakDensity">
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53 <param argument="bw" type="float" value="30" label="Bandwidth" help="bandwidth (standard deviation or half width at half maximum) of gaussian smoothing kernel to apply to the peak density chromatogram" />
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54 <param argument="minFraction" type="float" value="0.5" label="Minimum fraction of samples" help="in at least one sample group in which the peaks have to be present to be considered as a peak group (feature)" />
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55 <param argument="minSamples" type="integer" value="1" label="Minimum number of samples" help="in at least one sample group in which the peaks have to be detected to be considered a peak group (feature)" />
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56 <param argument="binSize" type="float" value="0.25" label="Width of overlapping m/z slices" help="to use for creating peak density chromatograms and grouping peaks across samples (previously mzdiff)" />
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57
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58 <section name="PeakDensityAdv" title="Advanced Options" expanded="False">
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59 <param argument="maxFeatures" type="integer" value="50" label="Maximum number of groups to identify in a single m/z slice" />
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60 </section>
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61 </when>
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62 <when value="MzClust">
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63 <param argument="ppm" type="integer" value="20" label="Relative mz error for clustering/grouping in ppm" />
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64 <param argument="absMz" type="float" value="0" label="Absolute mz error for clustering/grouping" />
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65 <param argument="minFraction" type="float" value="0.5" label="Minimum fraction of samples" help="in at least one sample group in which the peaks have to be present to be considered as a peak group (feature)" />
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66 <param argument="minSamples" type="integer" value="1" label="Minimum number of samples" help="in at least one sample group in which the peaks have to be detected to be considered a peak group (feature)" />
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67 </when>
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68 <when value="NearestPeaks">
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69 <param argument="mzVsRtBalance" type="integer" value="10" label="Factor by which mz values are multiplied before calculating the (euclician) distance between two peaks" />
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70 <param argument="absMz" type="float" value="0.2" label="Maximum tolerated distance for mz values" />
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71 <param argument="absRt" type="integer" value="15" label="Maximum tolerated distance for RT values" />
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72 <param argument="kNN" type="integer" value="10" label="Number of nearest Neighbours to check" />
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73 </when>
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74 </conditional>
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75
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76 <expand macro="input_peaklist_conditional"/>
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77
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78 <expand macro="input_file_load"/>
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79 </inputs>
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81 <outputs>
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82 <data name="xsetRData" format="rdata.xcms.group" label="${image.name[:-6]}.groupChromPeaks.RData" from_work_dir="group.RData"/>
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83 <data name="plotChromPeakDensity" format="pdf" label="${image.name[:-6]}.groupChromPeaks.plotChromPeakDensity.pdf" from_work_dir="plotChromPeakDensity.pdf"/>
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84 <expand macro="output_peaklist" function="group"/>
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85 </outputs>
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86
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87 <tests>
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d45a786cbc40 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit dcc90f9cf76e6980c0a7d9698c89fab826e7adae"
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88 <!-- from merge -->
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89 <!-- DISABLE FOR TRAVIS but useful in order to REFRESH TEST-DATA
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90 <test>
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91 <param name="image" value="faahKO-single-class.xset.merged.RData" ftype="rdata"/>
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92 <conditional name="methods">
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93 <param name="method" value="PeakDensity"/>
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94 <param name="bw" value="5"/>
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95 <param name="minFraction" value="0.3"/>
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96 <param name="binSize" value="0.01"/>
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97 <section name="PeakDensityAdv">
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98 <param name="maxFeatures" value="50"/>
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99 </section>
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100 </conditional>
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101 <conditional name="peaklist">
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102 <param name="peaklistBool" value="true" />
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103 <param name="convertRTMinute" value="false" />
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104 <param name="numDigitsMZ" value="4" />
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105 <param name="numDigitsRT" value="1" />
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106 <param name="naTOzero" value="false" />
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107 </conditional>
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108 <expand macro="test_file_load_single"/>
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109 <assert_stdout>
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110 <has_text text="bw: 5" />
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111 <has_text text="minFraction: 0.3" />
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112 <has_text text="maxFeatures: 50" />
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113 <has_text text="object with 4 samples" />
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114 <has_text text="Time range: 2506.1-4477.9 seconds (41.8-74.6 minutes)" />
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115 <has_text text="Mass range: 200.1-600 m/z" />
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116 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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117 <has_text text="Peak Groups: 8372" />
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118 <has_text text="Sample classes: KO, WT" />
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119 </assert_stdout>
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120 <output name="variableMetadata" file="faahKO.xset.group.variableMetadata.tsv" />
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121 <output name="dataMatrix" file="faahKO.xset.group.dataMatrix.tsv" />
5
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122 </test>-->
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123 <!-- DISABLE FOR TRAVIS
5
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124 <test>
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125 <param name="image" value="faahKO-single.xset.merged.RData" ftype="rdata"/>
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126 <conditional name="methods">
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127 <param name="method" value="PeakDensity"/>
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128 <param name="bw" value="5"/>
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129 <param name="minFraction" value="0.3"/>
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130 <param name="binSize" value="0.01"/>
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131 <conditional name="density_options">
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132 <param name="option" value="show"/>
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133 <param name="maxFeatures" value="50"/>
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134 </conditional>
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135 </conditional>
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136 <expand macro="test_file_load_single"/>
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137 <assert_stdout>
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138 <has_text text="object with 4 samples" />
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139 <has_text text="Time range: 2506.1-4477.9 seconds (41.8-74.6 minutes)" />
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140 <has_text text="Mass range: 200.1-600 m/z" />
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141 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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142 <has_text text="Peak Groups: 611" />
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143 <has_text text="Sample classes: ." />
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144 </assert_stdout>
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145 </test>
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146 -->
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147 <!-- DISABLE FOR TRAVIS Zip from xcmsSet
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148 <test>
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149 <param name="image" value="faahKO.xset.RData" ftype="rdata"/>
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150 <conditional name="methods">
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151 <param name="method" value="PeakDensity"/>
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152 <param name="bw" value="5"/>
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153 <param name="minFraction" value="0.3"/>
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154 <param name="binSize" value="0.01"/>
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155 <conditional name="density_options">
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156 <param name="option" value="show"/>
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157 <param name="maxFeatures" value="50"/>
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158 </conditional>
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159 </conditional>
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160 <conditional name="peaklist">
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161 <param name="convertRTMinute" value="false" />
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162 <param name="peaklistBool" value="true" />
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163 <param name="numDigitsMZ" value="4" />
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164 <param name="numDigitsRT" value="1" />
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165 <param name="naTOzero" value="false" />
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166 </conditional>
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167 <expand macro="test_file_load_zip"/>
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168 <assert_stdout>
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169 <has_text text="object with 4 samples" />
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170 <has_text text="Time range: 2506.1-4477.9 seconds (41.8-74.6 minutes)" />
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171 <has_text text="Mass range: 200.1-600 m/z" />
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172 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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173 <has_text text="Peak Groups: 8372" />
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174 <has_text text="Sample classes: KO, WT" />
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175 </assert_stdout>
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176 <output name="variableMetadata" file="faahKO.xset.group.variableMetadata.tsv" />
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177 <output name="dataMatrix" file="faahKO.xset.group.dataMatrix.tsv" />
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178 </test>
14
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179 -->
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180
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181 <!-- DISABLE FOR TRAVIS Zip from retcor
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182 <test>
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183 <param name="image" value="faahKO.xset.group.retcor.RData" ftype="rdata"/>
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184 <conditional name="methods">
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185 <param name="method" value="PeakDensity"/>
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186 <param name="bw" value="5"/>
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187 <param name="minFraction" value="0.3"/>
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188 <param name="binSize" value="0.01"/>
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189 <conditional name="density_options">
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190 <param name="option" value="show"/>
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191 <param name="maxFeatures" value="50"/>
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192 </conditional>
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193 </conditional>
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194 <expand macro="test_file_load_zip"/>
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195 <assert_stdout>
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196 <has_text text="object with 4 samples" />
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197 <has_text text="Time range: 2509.2-4480.3 seconds (41.8-74.7 minutes)" />
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198 <has_text text="Mass range: 200.1-600 m/z" />
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199 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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200 <has_text text="Peak Groups: 8209" />
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201 <has_text text="Sample classes: KO, WT" />
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202 </assert_stdout>
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203 </test>
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204 -->
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205 <!-- from retcor -->
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206 <test expect_num_outputs="4">
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207 <param name="image" value="faahKO-single-class.xset.merged.group.retcor.RData" ftype="rdata"/>
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208 <conditional name="methods">
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209 <param name="method" value="PeakDensity"/>
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210 <param name="bw" value="5"/>
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211 <param name="minFraction" value="0.3"/>
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212 <param name="binSize" value="0.01"/>
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213 <section name="PeakDensityAdv">
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214 <param name="maxFeatures" value="50"/>
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215 </section>
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216 </conditional>
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217 <expand macro="test_file_load_single"/>
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218 <assert_stdout>
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219 <has_text text="bw: 5" />
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220 <has_text text="minFraction: 0.3" />
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221 <has_text text="binSize: 0.01"/>
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222 <has_text text="maxFeatures: 50" />
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223 <has_text text="object with 4 samples" />
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224 <has_text text="Time range: 2509.2-4480.3 seconds (41.8-74.7 minutes)" />
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225 <has_text text="Mass range: 200.1-600 m/z" />
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226 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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227 <has_text text="Peak Groups: 8209" />
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228 <has_text text="Sample classes: KO, WT" />
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229 </assert_stdout>
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230 </test>
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231 <!-- DISABLE FOR TRAVIS
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232 Test to test the different methods parameters
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233 <test expect_failure="True">
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234 <param name="image" value="faahKO-single.xset.merged.group.retcor.RData" ftype="rdata"/>
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235 <conditional name="methods">
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236 <param name="method" value="MzClust"/>
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237 <param name="ppm" value="21"/>
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238 <param name="absMz" value="0.1"/>
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239 </conditional>
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240 <expand macro="test_file_load_single"/>
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241 <assert_stdout>
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242 <has_text text="ppm: 21" />
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243 <has_text text="absMz: 0.1" />
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244 </assert_stdout>
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245 </test>
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246 <test>
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247 <param name="image" value="faahKO-single.xset.merged.group.retcor.RData" ftype="rdata"/>
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248 <conditional name="methods">
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249 <param name="method" value="NearestPeaks"/>
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250 <param name="mzVsRtBalance" value="11"/>
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251 <param name="absMz" value="0.1"/>
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252 </conditional>
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253 <expand macro="test_file_load_single"/>
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254 <assert_stdout>
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255 <has_text text="mzVsRtBalance: 11" />
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256 <has_text text="absMz: 0.1" />
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257 </assert_stdout>
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258 </test>
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259 -->
0
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260 </tests>
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261
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262 <help><![CDATA[
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263
4
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264 @HELP_AUTHORS@
0
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265
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266 ====================
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267 xcms groupChromPeaks
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268 ====================
0
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269
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270 -----------
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271 Description
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272 -----------
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273
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274 After peak identification with xcmsSet, this tool groups the peaks which represent the same analyte across samples using overlapping m/z bins and calculation of smoothed peak distributions in chromatographic time. Allows rejection of features, which are only partially detected within the replicates of a sample class.
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275
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276 -----------------
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277 Workflow position
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278 -----------------
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279
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280 **Upstream tools**
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281
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282 ==================================== ======================== ==============================
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283 Name Output file Format
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284 ==================================== ======================== ==============================
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285 xcms.findChromPeaks Merger (single) xset.merged.RData rdata.xcms.findchrompeaks
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286 ------------------------------------ ------------------------ ------------------------------
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287 xcms.findChromPeaks (zip) ``*``.raw.xset.RData rdata.xcms.findchrompeaks
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288 ------------------------------------ ------------------------ ------------------------------
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289 xcms.adjustRtime ``*``.adjustRtime.RData rdata.xcms.retcor
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290 ==================================== ======================== ==============================
0
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291
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292
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293 **Downstream tools**
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294
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295 =========================== =========================== ====================
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296 Name Output file Format
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297 =========================== =========================== ====================
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298 xcms.adjustRtime ``*``.groupChromPeaks.RData rdata.xcms.group
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299 --------------------------- --------------------------- --------------------
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300 xcms.fillChromPeaks ``*``.groupChromPeaks.RData rdata.xcms.group
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301 =========================== =========================== ====================
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302
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303 **General schema of the metabolomic workflow**
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304
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305 .. image:: xcms_group_workflow.png
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306
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307 ---------------------------------------------------
0
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308
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309 ----------
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310 Parameters
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311 ----------
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312
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313 Method to use for grouping
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314 --------------------------
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315
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316 **MzClust**
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317
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318 | This method performs high resolution correspondence for single spectra samples.
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319 | See the MzClust_manual_
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320
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321 **PeakDensity**
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322
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323 | This method performs performs correspondence (chromatographic peak grouping) based on the density (distribution) of identified peaks along the retention time axis within slices of overlapping mz ranges. All peaks (from the same or from different samples) being close on the retention time axis are grouped into a feature (peak group).
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324 | See the PeakDensity_manual_
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325
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326 **NearestPeaks**
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327
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328 | This method is inspired by the grouping algorithm of mzMine [Katajamaa 2006] and performs correspondence based on proximity of peaks in the space spanned by retention time and mz values. The method creates first a master peak list consisting of all chromatographic peaks from the sample in which most peaks were identified, and starting from that, calculates distances to peaks from the sample with the next most number of peaks. If peaks are closer than the defined threshold they are grouped together.
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329 | See the NearestPeaks_manual_
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330
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331 .. _MzClust_manual: https://rdrr.io/bioc/xcms/man/groupChromPeaks-mzClust.html#heading-2
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332 .. _PeakDensity_manual: https://rdrr.io/bioc/xcms/man/groupChromPeaks-density.html#heading-2
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333 .. _NearestPeaks_manual: https://rdrr.io/bioc/xcms/man/groupChromPeaks-nearest.html#heading-2
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334
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335 @HELP_XCMS_MANUAL@
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336
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337 @HELP_PEAKLIST@
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338
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339 ------------
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340 Output files
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341 ------------
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342
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343 xset.groupChromPeaks.RData: rdata.xcms.group format
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344
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345 | RData file that will be necessary in the third and fourth step of the workflow (xcms.adjustRtime and xcms.fillChromPeaks).
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346
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347 xset.groupChromPeaks.plotChromPeakDensity.pdf
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348
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349 | Density plot
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350
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351 @HELP_PEAKLIST_OUTPUT@
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352
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353
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354 ---------------------------------------------------
2
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355
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356 Changelog/News
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357 --------------
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358
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d45a786cbc40 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit dcc90f9cf76e6980c0a7d9698c89fab826e7adae"
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359 @HELP_XCMS_NEWVERSION_31200@
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360
25
a066b8581b97 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 42a0bcde81726702194f1b4ecd741d0545648d40"
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361 **Version 3.6.1+galaxy1 - 22/04/2020**
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362
a066b8581b97 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 42a0bcde81726702194f1b4ecd741d0545648d40"
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363 - BUGFIX: sample group colours were not displayed in plots.
a066b8581b97 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 42a0bcde81726702194f1b4ecd741d0545648d40"
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364
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365 @HELP_XCMS_NEWVERSION_3610@
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366
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367 @HELP_XCMS_NEWVERSION_3440@
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368
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369 - BUGFIX: groupChromPeaks wasn't pass to the ChromPeakDensity plots
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370
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371 - BUGFIX: issue with Inf values in the exported DataMatrix: https://github.com/sneumann/xcms/issues/323#issuecomment-433044378
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372
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373 **Version 3.0.0.1 - 09/11/2018**
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374
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375 - BUGFIX: issue when the vector at peakidx is too long and is written in a new line during the export of the peaklist
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376
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377 **Version 3.0.0.0 - 08/03/2018**
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378
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379 - UPGRADE: upgrade the xcms version from 1.46.0 to 3.0.0. So refactoring of a lot of underlying codes and methods. Some parameters may have been renamed.
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380
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381 - NEW: a bunch of new options: PeakDensity.minSamples), MzClust.minSamples)
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382
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383 - NEW: a new density plot
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384
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385 - IMPROVEMENT: the advanced options are now in sections. It will allow you to access to all the parameters and to know their default values.
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386
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387
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388 **Version 2.1.1 - 29/11/2017**
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389
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390 - 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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391
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392
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393 **Version 2.1.0 - 07/02/2017**
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394
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395 - IMPROVEMENT: Add an option to export the peak list at this step without have to wait camara.annotate
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396
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397 - IMPROVEMENT: xcms.group can deal with merged individual data from "xcms.xcmsSet Merger"
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398
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399 - BUGFIX: the default value of "density" -> "Maximum number of groups to identify in a single m/z slice" which was of 5 have been changed to fix with the XMCS default values to 50
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400
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401
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402 **Version 2.0.6 - 06/07/2016**
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403
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404 - UPGRADE: upgrate the xcms version from 1.44.0 to 1.46.0
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405
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406
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407 **Version 2.0.5 - 04/04/2016**
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408
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409 - TEST: refactoring to pass planemo test using conda dependencies
4
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410
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411
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412 **Version 2.0.4 - 10/02/2016**
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413
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414 - BUGFIX: better management of errors. Datasets remained green although the process failed
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415
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416 - UPDATE: refactoring of internal management of inputs/outputs
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417
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418 - UPDATE: refactoring to feed the new report tool
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419
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420
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421 **Version 2.0.2 - 02/06/2015**
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422
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423 - IMPROVEMENT: new datatype/dataset formats (rdata.xcms.raw, rdata.xcms.group, rdata.xcms.retcor ...) will facilitate the sequence of tools and so avoid incompatibility errors.
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424
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425 - IMPROVEMENT: parameter labels have changed to facilitate their reading.
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426
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427
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428 ]]></help>
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429
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430
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2db1d1d0f131 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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431 <expand macro="citation" />
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432
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434 </tool>