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planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 95721ced8347c09e79340e6d67ecb41c5cc64163
author workflow4metabolomics
date Mon, 03 Feb 2025 14:41:19 +0000
parents 177b5847a211
children
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1 <tool id="abims_xcms_retcor" name="xcms adjustRtime (retcor)" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@">
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3 <description>Retention Time Correction</description>
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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 <required_files>
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12 <include path="xcms_retcor.r" />
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13 <include path="lib.r" />
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14 </required_files>
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15 <expand macro="stdio"/>
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17 <command><![CDATA[
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18 @COMMAND_RSCRIPT@xcms_retcor.r
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19 image '$image'
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21 method $methods.method
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22 #if $methods.method == "PeakGroups":
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23 minFraction $methods.minFraction
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24 extraPeaks $methods.extraPeaks
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25 smooth $methods.smooth_cond.smooth
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26 ## PeakGroupsSmoothLoess Advanced
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27 span $methods.smooth_cond.PeakGroupsSmoothLoessAdv.span
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28 family $methods.smooth_cond.PeakGroupsSmoothLoessAdv.family
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29 #else
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30 binSize $methods.binSize
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31 ## Advanced
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32 #if $methods.ObiwarpAdv.centerSample != "":
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33 centerSample $methods.ObiwarpAdv.centerSample
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34 #end if
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35 response $methods.ObiwarpAdv.response
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36 distFun $methods.ObiwarpAdv.distFunCond.distFun
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37 gapInit $methods.ObiwarpAdv.distFunCond.gapInit
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38 gapExtend $methods.ObiwarpAdv.distFunCond.gapExtend
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39 factorDiag $methods.ObiwarpAdv.factorDiag
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40 factorGap $methods.ObiwarpAdv.factorGap
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41 localAlignment $methods.ObiwarpAdv.localAlignmentCond.localAlignment
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42 initPenalty $methods.ObiwarpAdv.localAlignmentCond.initPenalty
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43 #end if
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45 @COMMAND_FILE_LOAD@
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47 @COMMAND_LOG_EXIT@
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48 ]]></command>
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50 <inputs>
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51 <param name="image" type="data" format="rdata.xcms.findchrompeaks,rdata.xcms.group,rdata" label="@INPUT_IMAGE_LABEL@" help="@INPUT_IMAGE_HELP@ from: findChromPeaks, groupChromPeaks" />
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52 <conditional name="methods">
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53 <param name="method" type="select" label="Method to use for retention time correction" help="See the help section below" >
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54 <option value="PeakGroups" selected="true">PeakGroups - retention time correction based on aligment of features (peak groups) present in most/all samples.</option>
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55 <option value="Obiwarp">Obiwarp - alignment based on the complete mz-rt data.</option>
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56 </param>
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57 <when value="PeakGroups">
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58 <param argument="minFraction" type="float" value="0.9" min="0" max="1" label="Minimum required fraction of samples in which peaks for the peak group were identified" help="(previously missing)"/>
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59 <param argument="extraPeaks" type="integer" value="1" label="Maximal number of additional peaks for all samples to be assigned to a peak group for retention time correction" help="For a data set with 6 samples, ‘extraPeaks = 1’ uses all peak groups with a total peak count lower or equal to ‘6 + 1’. The total peak count is the total number of peaks being assigned to a peak group and considers also multiple peaks within a sample being assigned to the group. (previously extra)" />
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60 <conditional name="smooth_cond">
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61 <param argument="smooth" type="select" label="Smooth method" >
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62 <option value="loess" selected="true">loess - non-linear alignment</option>
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63 <option value="linear">linear - linear alignment</option>
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64 </param>
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65 <when value="loess">
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66 <section name="PeakGroupsSmoothLoessAdv" title="Advanced Options" expanded="False">
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67 <param argument="span" type="float" value="0.2" label="Degree of smoothing for the loess fitting" />
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68 <param argument="family" type="select" label="Family" help="if gaussian fitting is by least-squares with no outlier removal, and if symmetric a re descending M estimator is used with Tukey's biweight function, allowing outlier removal">
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69 <option value="gaussian" selected="true">gaussian</option>
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70 <option value="symmetric">symmetric</option>
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71 </param>
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72 </section>
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73 </when>
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74 <when value="linear" />
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75 </conditional>
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76 </when>
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77 <when value="Obiwarp">
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78 <param argument="binSize" type="float" value="1" label="Bin size (in mz dimension) to be used for the profile matrix generation" help="See ‘step’ parameter in ‘profile-matrix’ documentation for more details. (previously profStep)" />
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79 <section name="ObiwarpAdv" title="Advanced Options" expanded="False">
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80 <param argument="centerSample" type="integer" value="" optional="true" label="Index of the center sample in the experiment" help="It defaults to ‘floor(median(1:length(fileNames(object))))’" />
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81 <param argument="response" type="integer" value="1" label="Defining the responsiveness of warping" help="with ‘response = 0’ giving linear warping on start and end points and ‘response = 100’ warping using all bijective anchors." />
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82 <conditional name="distFunCond">
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83 <param argument="distFun" type="select" label="Distance function to be used">
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84 <option value="cor_opt" selected="true">cor_opt - calculate only 10% diagonal band of distance matrix; better runtime</option>
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85 <option value="cor">cor - Pearson's correlation</option>
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86 <option value="cov">cov - covariance</option>
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87 <option value="prd">prd - product</option>
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88 <option value="euc">euc - Euclidian distance</option>
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89 </param>
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90 <when value="cor_opt">
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91 <param argument="gapInit" type="float" value="0.3" label="Penalty for gap opening" />
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92 <param argument="gapExtend" type="float" value="2.4" label="Penalty for gap enlargement" />
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93 </when>
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94 <when value="cor">
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95 <param argument="gapInit" type="float" value="0.3" label="Penalty for gap opening" />
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96 <param argument="gapExtend" type="float" value="2.4" label="Penalty for gap enlargement" />
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97 </when>
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98 <when value="cov">
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99 <param argument="gapInit" type="float" value="0.0" label="Penalty for gap opening" />
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100 <param argument="gapExtend" type="float" value="11.7" label="Penalty for gap enlargement" />
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101 </when>
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102 <when value="prd">
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103 <param argument="gapInit" type="float" value="0.0" label="Penalty for gap opening" />
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104 <param argument="gapExtend" type="float" value="7.8" label="Penalty for gap enlargement" />
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105 </when>
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106 <when value="euc">
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107 <param argument="gapInit" type="float" value="0.9" label="Penalty for gap opening" />
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108 <param argument="gapExtend" type="float" value="1.8" label="Penalty for gap enlargement" />
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109 </when>
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110 </conditional>
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111 <param argument="factorDiag" type="float" value="2" label="Local weight applied to diagonal moves in the alignment" />
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112 <param argument="factorGap" type="float" value="1" label="local weight for gap moves in the alignment" />
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113 <conditional name="localAlignmentCond">
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114 <param argument="localAlignment" type="select" label="Whether a local alignment should be performed instead of the default global alignment">
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115 <option value="FALSE" selected="true">FALSE</option>
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116 <option value="TRUE">TRUE</option>
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117 </param>
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118 <when value="FALSE">
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119 <param argument="initPenalty" type="hidden" value="0" label="Penalty for initiating an alignment" />
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120 </when>
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121 <when value="TRUE">
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122 <param argument="initPenalty" type="float" value="0" label="Penalty for initiating an alignment" />
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123 </when>
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124 </conditional>
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125 </section>
0
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126 </when>
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127 </conditional>
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128
22
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129 <expand macro="input_file_load"/>
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130
0
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131 </inputs>
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132
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133 <outputs>
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134 <data name="xsetRData" format="rdata.xcms.retcor" label="${image.name[:-6]}.adjustRtime.RData" from_work_dir="retcor.RData" />
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135 <data name="rawVSadjustedPdf" format="pdf" label="${image.name[:-6]}_rawVSadjusted.adjustRtime.Rplots.pdf" from_work_dir="raw_vs_adjusted_rt.pdf" />
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136 </outputs>
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137
0
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138 <tests>
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139 <test>
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366ff564f949 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit dcc90f9cf76e6980c0a7d9698c89fab826e7adae"
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140 <param name="image" value="faahKO-single-class.xset.merged.group.RData" ftype="rdata"/>
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141 <conditional name="methods">
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142 <param name="method" value="PeakGroups"/>
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143 <param name="extraPeaks" value="1"/>
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144 <param name="minFraction" value="1"/>
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145 <conditional name="smooth_cond">
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146 <param name="smooth" value="loess"/>
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147 <section name="PeakGroupsSmoothLoessAdv">
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148 <param name="span" value="0.2"/>
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149 <param name="family" value="gaussian"/>
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150 </section>
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151 </conditional>
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152 </conditional>
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153 <expand macro="test_file_load_single"/>
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154 <assert_stdout>
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155 <has_text text="extraPeaks: 1" />
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156 <has_text text="minFraction: 1" />
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157 <has_text text="span: 0.2" />
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158 <has_text text="object with 4 samples" />
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159 <has_text text="Time range: 2509.2-4480.3 seconds (41.8-74.7 minutes)" />
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160 <has_text text="Mass range: 200.1-600 m/z" />
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161 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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162 <has_text text="Peak Groups: 0" />
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163 <has_text text="Sample classes: KO, WT" />
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164 </assert_stdout>
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165 </test>
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166 <!-- DISABLE FOR TRAVIS : Zip
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167 <test>
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168 <param name="image" value="faahKO.xset.group.RData" ftype="rdata"/>
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169 <conditional name="methods">
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170 <param name="method" value="PeakGroups"/>
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171 <param name="extraPeaks" value="1"/>
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172 <param name="minFraction" value="1"/>
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173 <conditional name="smooth_cond">
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174 <param name="smooth" value="loess"/>
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175 <section name="PeakGroupsSmoothLoessAdv">
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176 <param name="span" value="0.2"/>
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177 <param name="family" value="gaussian"/>
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178 </section>
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179 </conditional>
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180 </conditional>
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181 <expand macro="test_file_load_zip"/>
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182 <assert_stdout>
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183 <has_text text="object with 4 samples" />
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184 <has_text text="Time range: 2509.2-4480.3 seconds (41.8-74.7 minutes)" />
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185 <has_text text="Mass range: 200.1-600 m/z" />
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186 <has_text text="Peaks: 9251 (about 2313 per sample)" />
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187 <has_text text="Peak Groups: 0" />
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188 <has_text text="Sample classes: KO, WT" />
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189 </assert_stdout>
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190 </test>
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191 -->
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192 <!-- DISABLE FOR TRAVIS
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193 Test to test the different methods parameters
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194 <test>
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195 <param name="image" value="faahKO-single-class.xset.group.RData" ftype="rdata"/>
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196 <conditional name="methods">
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197 <param name="method" value="Obiwarp"/>
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198 <section name="ObiwarpAdv">
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199 <param name="centerSample" value="1"/>
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200 <param name="response" value="0"/>
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201 <conditional name="distFunCond">
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202 <param name="distFun" value="cov"/>
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203 <param name="gapInit" value="0.1" />
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204 </conditional>
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205 </section>
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206 </conditional>
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207 <expand macro="test_file_load_single"/>
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208 <assert_stdout>
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209 <has_text text="centerSample: 1" />
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210 <has_text text="response: 0" />
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211 <has_text text="distFun: cov" />
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212 <has_text text="gapInit: 0.1" />
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213 <has_text text="gapExtend: 11.7" />
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214 </assert_stdout>
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215 </test>
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216 -->
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217 </tests>
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218
1
f42bd3de6aad Uploaded
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219 <help><![CDATA[
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220
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221 @HELP_AUTHORS@
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222
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223 ================
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224 xcms adjustRtime
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225 ================
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226
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227 -----------
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228 Description
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229 -----------
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230
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231 After matching peaks into groups, xcms can use those groups to identify and correct
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232 correlated drifts in retention time from run to run. The aligned peaks can then be
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233 used for a second pass of peak grouping which will be more accurate than the first.
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234 The whole process can be repeated in an iterative fashion. Not all peak groups will be helpful
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235 for identifying retention time drifts. Some groups may be missing peaks from a large
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236 fraction of samples and thus provide an incomplete picture of the drift at that time point.
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237 Still others may contain multiple peaks from the same sample, which is a sign of impropper grouping.
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238
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239 .. class:: warningmark
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240
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241 **After an adjustRtime step, it is mandatory to do a groupChromPeaks step, otherwise the rest of the workflow will not work with the RData file. (the initial peak grouping becomes invalid and is
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242 discarded)**
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243
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244
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245
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246 -----------------
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247 Workflow position
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248 -----------------
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249
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250
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251 **Upstream tools**
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252
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253 ========================= ============================ ==============================
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254 Name Output file Format
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255 ========================= ============================ ==============================
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256 xcms.findChromPeaks raw.xset.RData rdata.xcms.findchrompeaks
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257 ------------------------- ---------------------------- ------------------------------
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258 xcms.groupChromPeaks ``*``.groupChromPeaks.RData rdata.xcms.group
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259 ========================= ============================ ==============================
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260
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261
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262 **Downstream tools**
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263
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264 =========================== ============================ ================
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265 Name Output file Format
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266 =========================== ============================ ================
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267 xcms.groupChromPeaks ``*``.groupChromPeaks.RData rdata.xcms.group
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268 =========================== ============================ ================
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269
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270
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271 **General schema of the metabolomic workflow**
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272
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273 .. image:: xcms_retcor_workflow.png
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274
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275 ---------------------------------------------------
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276
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277 ----------
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278 Parameters
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279 ----------
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280
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281 Method
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282 ------
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283
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284 **PeakGroups**
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285
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286 | This method performs retention time adjustment based on the alignment of chromatographic peak groups present in all/most samples (hence corresponding to house keeping compounds). First the retention time deviation of these peak groups is described by fitting either a polynomial (‘smooth = "loess"’) or a linear ( ‘smooth = "linear"’) model to the data points. These models are subsequently used to adjust the retention time of each spectrum in each sample.
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287 | See the PeakGroups_manual_
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288
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289 **Obiwarp**
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290
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291 | This method performs retention time adjustment using the Obiwarp method [Prince 2006]. It is based on the code at http://obi-warp.sourceforge.net but supports alignment of multiple samples by aligning each against a _center_ sample. The alignment is performed directly on the ‘profile-matrix’ and can hence be performed independently of the peak detection or peak grouping.
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292 | See the Obiwarp_manual_
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293
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294 .. _PeakGroups_manual: https://rdrr.io/bioc/xcms/man/adjustRtime-peakGroups.html#heading-2
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295 .. _Obiwarp_manual: https://rdrr.io/bioc/xcms/man/adjustRtime-obiwarp.html
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296
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297 WARNING: if a retention time ajustment have already been applied to your data.
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298 The function applyAdjustedRtime will replace raw retention times with adjusted retention times and so alloww to cumulate the ajustments.
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299
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300 @HELP_XCMS_MANUAL@
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301
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302 ------------
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303 Output files
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304 ------------
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305
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306 xset.groupChromPeaks.adjustRtime.RData: rdata.xcms.retcor format
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307
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308 | Rdata file that will be necessary in the **xcms.groupChromPeaks** step of the workflow.
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309
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310
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311 ---------------------------------------------------
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312
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313 Changelog/News
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314 --------------
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315
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366ff564f949 "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit dcc90f9cf76e6980c0a7d9698c89fab826e7adae"
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316 @HELP_XCMS_NEWVERSION_31200@
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feb216e6aef7 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f0d42bca2f34c58c04b55e5990058d479c0ae639
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317
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32c1cbdbdd3b "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 665b0684ed3cd1db5d297e0265c59787f8b66289"
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318 **Version 3.6.1+galaxy1 - 13/02/2020**
32c1cbdbdd3b "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 665b0684ed3cd1db5d297e0265c59787f8b66289"
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319
32c1cbdbdd3b "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 665b0684ed3cd1db5d297e0265c59787f8b66289"
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320 - NEW: if a retention time ajustment have already been applied to your data. The function applyAdjustedRtime will replace raw retention times with adjusted retention times and so alloww to cumulate the ajustments.
32c1cbdbdd3b "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 665b0684ed3cd1db5d297e0265c59787f8b66289"
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321
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1986c48d86ce "planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f1caf2a3bf23cf319a75dd12c86402555dd02617"
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322 @HELP_XCMS_NEWVERSION_3610@
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323
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324 **Version 3.4.4.1 - 30/04/2019**
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325
db348cb32618 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 60ad498b7bd01542a69d6603160d36494c97077a
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326 - BUGFIX: remove the pre-compute of the chromatograms which was memory consuming. Now, only xcms plot chromatogram will generate the Chromatograms.
db348cb32618 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 60ad498b7bd01542a69d6603160d36494c97077a
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327
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328 @HELP_XCMS_NEWVERSION_3440@
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329
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330 **Version 3.0.0.0 - 08/03/2018**
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331
69b5a006fca1 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 49203f8a5271fa5e6bb889e907df71ebf7757309
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332 - 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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333
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334 - NEW: a bunch of new options: Obiwarp.(centerSample, response, distFun, gapInit, gapExtend, factorDiag, factorGap, localAlignment, initPenalty)
69b5a006fca1 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 49203f8a5271fa5e6bb889e907df71ebf7757309
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335
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336 - 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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337
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338 - CHANGE: removing of the TIC and BPC plots. You can now use the dedicated tool "xcms plot chromatogram"
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339
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340
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c013ed353a2f planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 73791d74546087b2a872d9279df960f5bc207298
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341 **Version 2.1.1 - 29/11/2017**
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342
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343 - 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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344
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345
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346 **Version 2.1.0 - 03/02/2017**
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348 - IMPROVEMENT: xcms.retcor can deal with merged individual data
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349
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350
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351 **Version 2.0.8 - 22/12/2016**
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352
55923d170538 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 92dd69e5b063aad05a9b2b75e21c78bfa46c4b94
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353 - BUGFIX: when having only one group (i.e. one folder of raw data) the BPC and TIC pdf files do not contain any graph
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354
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355
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356 @HELP_XCMS_NEWVERSION_2090@
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357
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358
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359 **Version 2.0.6 - 04/04/2016**
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360
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361 - TEST: refactoring to pass planemo test using conda dependencies
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362
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363
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364 **Version 2.0.5 - 10/02/2016**
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365
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366 - BUGFIX: better management of errors. Datasets remained green although the process failed
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367
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368 - BUGFIX: some pdf remained empty even when the process succeed
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369
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370 - UPDATE: refactoring of internal management of inputs/outputs
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371
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372 - UPDATE: refactoring to feed the new report tool
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373
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374
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375 **Version 2.0.2 - 02/06/2015**
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376
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377 - 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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378
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379 - IMPROVEMENT: parameter labels have changed to facilitate their reading.
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380
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381
1
f42bd3de6aad Uploaded
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382 ]]></help>
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383
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384
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385 <expand macro="citation" />
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386
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387 </tool>