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1 <tool name="MsClust" id="msclust2" version="2.0.2">
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2 <description>Extracts fragmentation spectra from aligned data</description>
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3 <!--
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4 For remote debugging start you listener on port 8000 and use the following as command interpreter:
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5 java -jar -Xdebug -Xrunjdwp:transport=dt_socket,address=D0100564.wurnet.nl:8000
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6 //////////////////////////
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7
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8 TODO in command below: add conditionals according to options of using or NOT the tolerances/thresholds from previous steps
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9 -->
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10 <command interpreter="java -jar ">
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11 MsClust.jar
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12 -peaksFileName $inputPeaks
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13 -dataType $dataType
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14 -imputationMethod $imputationMethod.type
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15 #if $imputationMethod.type == "valueRange"
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16 -rangeUpperLimit $imputationMethod.rangeUpperLimit
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17 #end if
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18 -plInputFormat "metalign"
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19 -potDensFuncType $potDensFuncType.type
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20 -centerSelectionType $centerSelectionType.type
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21 -clusteringType $clusteringType.type
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22 -neighborhoodWindowSize $potDensFuncType.pdf_neighborhoodWindowSize
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23 -clusterSearchStopCriterium $centerSelectionType.cs_stop_criterion
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24 -pearsonDistTreshold $potDensFuncType.pdf_pears_treshold
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25 -pearsonTresholdConfidence $potDensFuncType.pdf_pears_conf
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26 -pearsonPDReductionThreshold $centerSelectionType.cs_pears_pd_reductionTreshold
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27 -pearsonPDReductionSlope $centerSelectionType.cs_pears_pd_reductionSlope
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28 -scanDistTol $potDensFuncType.pdf_scan_toler
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29 -scanDistanceConfidence $potDensFuncType.pdf_scan_conf
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30 -centrotypesOut $centrotypesOut
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31 -simOut $simOut
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32 -micOut $micOut
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33 -mspOut $mspOut
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34 -classOut $classOut
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35 -outReport $htmlReportFile
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36 -outReportPicturesPath $htmlReportFile.files_path
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37 #if $clusteringType.type == "fuzzyCMeans"
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38 -fcmMembershipWeightingExponent $clusteringType.fcmMembershipWeightingExponent
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39 -fcmStopCriterion $clusteringType.fcmStopCriterion
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40 -fcmCorrelationWeight $clusteringType.fcmCorrelationWeight
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41 -fcmFinalAssemblyType $clusteringType.finalClusterAssembly.type
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42 #if $clusteringType.finalClusterAssembly.type == "membershipBased"
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43 -fcmMembershipCutoff $clusteringType.finalClusterAssembly.fcmMembershipCutoff
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44 #end if
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45 #end if
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46 -verbose "false"
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47 #if $advancedSettings.settings == True
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48 -advancedSettings YES
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49 -saturationLimit $advancedSettings.saturationLimit
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50 -sampleSelectionSortType $advancedSettings.sampleSelectionSortType
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51 -simSelectionAlgorithm $advancedSettings.simSelectionAlgorithm
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52 -simMassFilter "$advancedSettings.simMassFilter"
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53 -simMembershipThreshold $advancedSettings.simMembershipThreshold
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54 -simSaturationThreshold $advancedSettings.simSaturationThreshold
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55 -simAbsenseThreshold $advancedSettings.simAbsenseThreshold
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56 -micMembershipThreshold $advancedSettings.micMembershipThreshold
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57 -peakIntensityCorrectionAlgorithm $advancedSettings.peakIntensityCorrectionAlgorithm
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58 #else
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59 -advancedSettings YES
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60 -sampleSelectionSortType SIM_INTENSITY
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61 -peakIntensityCorrectionAlgorithm CORRELATION_BASED
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62 #end if
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63
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64 </command>
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65 <inputs>
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66 <!-- <param name="rankingWeightConfig" type="text" area="true" size="11x70" label="NB - TEST VERSION"
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67 value="VERSION BEING TESTED AT THIS MOMENT...NOT READY FOR USE..."/>
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68 -->
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69 <param name="inputPeaks" type="data" format="txt" label="Ion-wise aligned data (e.g. MetAlign output data)" />
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70 <param name="dataType" type="select" size="30" label="Data type">
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71 <option value="gcms" selected="true">GC-MS</option>
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72 <option value="lcms">LC-MS</option>
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73 </param>
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74 <conditional name="imputationMethod">
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75 <param name="type" type="select" size="30" label="Select the approach used for imputing missing values (optional)" help="select how you generated the values to fill in the data gaps">
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76 <option value="none" >none</option>
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77 <option value="metot" selected="true">MeTot</option>
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78 <option value="valueRange">Values range</option>
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79 </param>
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80 <when value="valueRange">
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81 <param name="rangeUpperLimit" type="integer" size="10" value="0" label="Range upper limit" help="values up to this limit will be considered 'generated' values" />
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82 </when>
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83 </conditional>
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84 <conditional name="potDensFuncType">
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85 <param name="type" type="select" size="30" label="Select PD function type =====================================================">
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86 <option value="original" selected="true">Original</option>
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87 </param>
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88 <when value="original">
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89 <param name="pdf_neighborhoodWindowSize" type="integer" size="10" value="200" label="Effective Peaks" />
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90 <param name="pdf_scan_toler" type="float" size="10" value="10" label="Peak Width, in scans" />
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91 <param name="pdf_scan_conf" type="float" size="10" value="80" label="Peak Width confidence (0.0 to 99.99)" help="example: 0[no confidence]...50[good guess]...99.9[quite certain])" />
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92 <param name="pdf_pears_treshold" type="float" size="10" value="0.8" label="Correlation threshold (0.0 - 1.0)" />
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93 <param name="pdf_pears_conf" type="float" size="10" value="98.0" label="Correlation threshold confidence (0.0 to 99.99)" help="example: 0[no confidence]...50[good guess]...99.9[quite certain])" />
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94 </when>
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95 </conditional>
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96 <conditional name="centerSelectionType">
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97 <param name="type" type="select" label="Initial Centers selection type ==================================================" >
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98 <option value="original" selected="true">Original - Subtractive potential reductions with stop criterion and REUSE tolerances (from PD function)</option>
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99 </param>
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100 <when value="original">
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101 <param name="cs_pears_pd_reductionTreshold" type="float" size="10" value="0.8" label="Potential Density reduction (0.0 - 1.0)" />
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102 <param name="cs_pears_pd_reductionSlope" type="float" size="10" value="0.01" label="Potential Density reduction softness " />
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103 <param name="cs_stop_criterion" type="float" size="10" value="2" label="Stop Criterion " />
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104 </when>
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105 </conditional>
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106 <conditional name="clusteringType">
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107 <param name="type" type="select" label="Classify using ===========================================================">
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108 <option value="original" selected="true">Original - Fuzzy clustering, keep original centers and REUSE (scan distance) tolerances</option>
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109 <option value="fuzzyCMeans">(experimental) Fuzzy C-Means - Fuzzy clustering, optimize centers</option>
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110 </param>
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111 <when value="original">
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112 <!-- nothing -->
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113 </when>
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114 <when value="originalNewTol">
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115 <param name="clust_scan_toler" type="float" size="10" value="10" label="Peak Width, in scans" />
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116 <param name="clust_scan_slope" type="float" size="10" value="2" label="Peak Width margin softness" />
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117 </when>
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118 <when value="fuzzyCMeans">
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119 <param name="fcmMembershipWeightingExponent" type="float" size="10" value="2.0" label="Membership Weighting Exponent" help="Influences cluster center repositioning in the iterations 1.1 (exploratory) to around 3.0 (conservative)" />
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120 <param name="fcmStopCriterion" type="float" size="10" value="0.05" label="Stop Criterion" help="When convergence is 'reached' (e.g. 0.05 means memberships only changed with 5% in last iteration)" />
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121 <param name="fcmCorrelationWeight" type="float" size="10" value="2" label="Correlation weight factor" help="Increase this if you think the correlation is reliable (e.g. you have a high number of samples)" />
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122 <conditional name="finalClusterAssembly">
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123 <param name="type" type="select" label="Final cluster assembly" >
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124 <option value="original" selected="true">Original - distance based</option>
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125 <option value="membershipBased">Membership based</option>
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126 </param>
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127 <when value="membershipBased">
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128 <param name="fcmMembershipCutoff" type="select" label="Maximum allowed peak overlap" >
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129 <option value="0.05" >~7 clusters</option>
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130 <option value="0.10" >~5 clusters</option>
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131 <option value="0.20" >~3 clusters</option>
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132 </param>
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133 </when>
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134 <when value="original">
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135 <!-- nothing -->
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136 </when>
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137 </conditional>
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138 </when>
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139 </conditional>
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140
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141 <param name="summaryReport" type="boolean" checked="true" label="Generate summary report" help="NB: this will increase the processing time (in some cases up to a few extra minutes)"/>
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142
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143 <conditional name="advancedSettings">
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144 <param name="settings" type="boolean" truevalue="Yes" falsevalue="No" checked="false" label="Advanced settings ========================================================"/>
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145 <when value="Yes">
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146 <param name="saturationLimit" optional="true" type="integer" size="10" label="Saturation limit (optional)" help="fill in if you have saturation problems in your data" />
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147 <param name="sampleSelectionSortType" type="select" label="Sample selection scheme for spectrum peak intensity correction algorithm (optional/experimental)" help="The intensity values to use to select the samples for each cluster/metabolite in which it is most intense/abundant. These samples are used in the peak intensity correction (see parameter below). Use this option to try to avoid samples that have insufficient signal or saturation." >
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148 <option value="None">None</option>
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149 <!-- in order of best FORWARD scoring when tested on /test/data/report_test_sets/(P2) Relative peak heights in spectra/Input (Test set 1) -->
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150 <option value="SIM_INTENSITY" selected="true">SIM intensities</option>
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151 <option value="MAX_INTENSITY">Maximum intensities</option>
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152 <option value="CENTROTYPE_INTENSITY">Centrotype peak intensities</option>
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153 <option value="MIC_INTENSITY">MIC intensities</option>
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154 </param>
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155 <param name="peakIntensityCorrectionAlgorithm" type="select" label="Spectrum peak intensity correction algorithm (optional/experimental)" help="Whether spectrum peak heights should be adjusted according to their membership to the cluster or to their correlation to the cluster's centrotype ion" >
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156 <option value="MEMBERSHIP_BASED">Membership based (msclust 1.0 mode)</option>
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157 <option value="CORRELATION_BASED" selected="true">Correlation based</option>
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158 </param>
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159 <param name="simSelectionAlgorithm" type="select" label="SIM selection algorithm (experimental)" help="Set this if you want to deviate from the standard which is: allow shared SIM peaks for GC-MS data, and force unique SIM peaks for LC-MS data">
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160 <option value="" selected="true"></option>
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161 <option value="uniqueSIM">Unique SIM peak</option>
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162 <option value="sharedSIM">Shared SIM peak</option>
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163 </param>
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164 <param name="simMassFilter" type="text" optional="true" size="30" label="SIM mass exclusion list" help="Comma-separated list of masses NOT to use as SIM peaks. E.g. '73,147,...' " />
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165 <param name="simMembershipThreshold" optional="true" type="float" size="10" label="SIM membership threshold" help="Minimum membership a peak should have to qualify as a SIM candidate. E.g. 0.8 " />
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166 <param name="simSaturationThreshold" optional="true" type="float" size="10" label="SIM saturation threshold (%)" help="Maximum % of samples in which a SIM candidate peak may be saturated. If the candidate peak exceeds this threshold, then another peak is chosen. If no peak can be found this criteria, mass 0 is reported" />
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167 <param name="simAbsenseThreshold" optional="true" type="float" size="10" label="SIM absence threshold (%)" help="Maximum % of samples in which a SIM candidate peak may be absent. If the candidate peak exceeds this threshold, then another peak is chosen. If no peak can be found meeting this criteria, mass 0 is reported" />
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168
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169 <param name="micMembershipThreshold" optional="true" type="float" size="10" label="MIC membership threshold" help="Minimum membership a peak should have to be counted in the MIC sum. E.g. 0.8 " />
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170
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171 </when>
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172 </conditional>
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173
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174
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175 </inputs>
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176 <outputs>
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177 <data name="centrotypesOut" format="msclust.csv" label="${tool.name} on ${on_string} - centrotypes file"/>
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178 <data name="simOut" format="msclust.csv" label="${tool.name} on ${on_string} - SIM file"/>
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179 <data name="micOut" format="msclust.csv" label="${tool.name} on ${on_string} - MIC file"/>
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180 <data name="mspOut" format="msp" label="${tool.name} on ${on_string} - SPECTRA file"/>
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181 <data name="classOut" format="msclust.csv" label="${tool.name} on ${on_string} - Classification file"/>
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182 <data name="htmlReportFile" format="html" label="${tool.name} on ${on_string} - HTML report">
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183 <!-- If the expression is false, the file is not created -->
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184 <filter>( summaryReport == True )</filter>
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185 </data>
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186 </outputs>
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187 <tests>
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188 <!-- find out how to use -->
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189 </tests>
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190 <help>
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191
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192 <!-- see also http://docutils.sourceforge.net/docs/ref/rst/restructuredtext.html#hyperlink-targets -->
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193
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194 .. class:: infomark
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195
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196 This tool extracts spectra from ion-wise aligned MS(/MS) results. It uses expression profiles and
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197 retention times of the putative ions to cluster them. Each cluster is then used to generate
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198 one spectrum containing the clustered ions (peaks).
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199
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200 .. image:: msclust_summary.png
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201
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202
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203 -----
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204
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205 **Output**
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206
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207 This tools returns a number of ouptut files and a small report.
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208
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209 **Parameters index**
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210
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211
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212 *Select the approach used for imputing missing values:* only select this if you have used a specific method to
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213 fill in the data gaps in the input file. One example is replacing zero values by some randomly generated low value.
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214 If MeTot is chosen, then a value is considered generated if: the value contains a dot '.' and some number
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215 other than 0 (zero) after the dot.
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216
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217 *Effective Peaks:* Neighborhood window size to consider when calculating density. Smaller values increase
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218 performance but are less reliable.
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219
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220 *Peak Width, in scans:* Scan window width of scans to consider 'close'. One can see this as the
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221 'tolerated variation in scans' for the apex positions of the fragment peaks composing a cluster.
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222 Note: if MetAlign was used, this is the variation *after* pre-processing by MetAlign.
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223
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224 *Peak Width confidence:* The higher the confidence, the stricter the threshold.
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225
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226 *Correlation threshold (0.0 - 1.0):* Tolerance center for pearson distance calculation. The higher this value,
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227 the higher the correlation between 2 items has to be for them to be considered 'close'.
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228
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229 *Correlation threshold confidence:* The higher the confidence, the stricter the threshold. `More...`__
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230
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231 *Potential Density reduction (0.0 - 1.0):* Reduction tolerance center for pearson distance calculation.
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232 The higher this value, the less the low correlated items get reduced, getting a chance to form a cluster of their own.
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233
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234 *Potential Density reduction softness:* Reduction curve slope for pearson distance tolerance. Lower
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235 values = stricter separation at the value determined in 'Potential Density reduction' above
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236 (TODO review this comment).
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237
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238 *Stop Criterion:* When to stop reducing and looking for new clusters. Lower values = more iterations
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239
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240 .. __: javascript:window.open('confidence_and_slope_params_explain.png','popUpWindow','height=700,width=800,left=10,top=10,resizable=yes,scrollbars=yes,toolbar=yes,menubar=no,location=no,directories=no,status=yes')
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3
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241
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242
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243 -----
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244
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245 **Output files described below**
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246
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247 -----
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248
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249 *SPECTRA:* this file can be submitted to NIST for identification of the spectra.
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250
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251 `Click here for more details on the Sample selection and Spectrum peak intensity correction algorithm parameters related to SPECTRA generation`_
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252
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253 .. _Click here for more details on the Sample selection and Spectrum peak intensity correction algorithm parameters related to SPECTRA generation: javascript:window.open('sample_sel_and_peak_height_correction.png','popUpWindow','height=700,width=800,left=10,top=10,resizable=yes,scrollbars=yes,toolbar=yes,menubar=no,location=no,directories=no,status=yes')
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254
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255 -----
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256
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257 *MIC:* stands for Measured Ions Count -> it contains, for each cluster, the sum of the ion count
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258 values (corrected by their membership) for all MEASURED cluster ions in the given sample.
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259
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260 The MIC for a **cluster i** in **sample s**, where **cluster i** has **n** members is thus:
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261
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262 sum ( [intensity of member n in **sample s**] x [membership value of member n in **cluster i** ] )
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263
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264 -----
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265
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266 *SIM:* stands for Selective Ion Mode -> it contains, for each cluster, the intensity values of the
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267 most representative member ion peak of this cluster. The most representative member peak is the one with the
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268 highest membership*average_intensity. This definition leads to conflicts as a peak can have a
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269 membership in two or more clusters. The assignment of a SIM peak to a cluster depends on
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270 the configured data type (LC or GC-MS). NB: this can be overruled in the "advanced settings":
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271
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272 (1) LC-MS SIM: select SIM peak only once and for the centrotype in which this specific mass has its
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273 highest membership; for neighboring centrotypes use its "second best SIM", etcetera. In other words,
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274 if the SIM peak has been identified as the SIM in more than 1 cluster, assign as SIM to the cluster
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275 with highest membership. Continue searching for other SIM peaks to assign to the other clusters until
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276 all ambiguities are solved.
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277
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278 (2) GC-MS SIM: the SIM peak can be "shared" by multiple clusters. However, the intensity values are corrected
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279 by the membership value of the peak in the cluster in case the SIM peak is "shared". If the SIM peak is not
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280 "shared" then the "raw" intensity values of the SIM peak are recorded in the SIM file.
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281
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282 `Click here for more details on the SIM output file`_
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283
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284 .. _Click here for more details on the SIM output file: javascript:window.open(".. image:: sample_SIM.png".replace(".. image:: ", ""),'popUpWindow','height=700,width=800,left=10,top=10,resizable=yes,scrollbars=yes,toolbar=yes,menubar=no,location=no,directories=no,status=yes')
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285
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286
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287
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288 </help>
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289 </tool>
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