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1 <tool id="abims_xcms_group" name="xcms.group" version="2.0.4">
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3 <description>Group peaks together across samples using overlapping m/z bins and calculation of smoothed peak distributions in chromatographic time.</description>
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4
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5 <requirements>
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6 <requirement type="package" version="3.1.2">R</requirement>
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7 <requirement type="binary">Rscript</requirement>
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8 <requirement type="package" version="1.44.0">xcms</requirement>
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9 <requirement type="package" version="2.1">xcms_w4m_script</requirement>
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10 </requirements>
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11
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12 <stdio>
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13 <exit_code range="1:" level="fatal" />
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14 </stdio>
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15
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16 <command><![CDATA[
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17 xcms.r
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18 xfunction group
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19 image $image
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20
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21 xsetRdataOutput $xsetRData
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22 rplotspdf $rplotsPdf
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23
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24 method $methods.method sleep 0.001
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25 #if $methods.method == "density":
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26 ## minsamp $methods.minsamp
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27 minfrac $methods.minfrac
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28 bw $methods.bw
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29 mzwid $methods.mzwid
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30 #if $methods.density_options.option == "show":
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31 max $methods.density_options.max
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32 #end if
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33 #elif $methods.method == "mzClust":
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34 mzppm $methods.mzppm
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35 mzabs $methods.mzabs
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36 minfrac $methods.minfrac
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37 ## minsamp $methods.minsamp
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38 #else:
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39 mzVsRTbalance $methods.mzVsRTbalance
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40 mzCheck $methods.mzCheck
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41 rtCheck $methods.rtCheck
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42 kNN $methods.kNN
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43 #end if
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44 ;
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45 return=\$?;
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46 mv log.txt $log;
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47 cat $log;
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48 sh -c "exit \$return"
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49
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50 ]]></command>
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51
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52 <inputs>
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53 <param name="image" type="data" format="rdata.xcms.raw,rdata.xcms.group,rdata.xcms.retcor,rdata" label="xset RData file" help="output file from another function xcms (xcmsSet, retcor etc.)" />
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54 <conditional name="methods">
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55 <param name="method" type="select" label="Method to use for grouping" help="[method] See the help section below">
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56 <option value="density" selected="true">density</option>
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57 <option value="mzClust" >mzClust</option>
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58 <option value="nearest" >nearest</option>
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59 </param>
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60 <when value="density">
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61 <param name="bw" type="integer" value="30" label="Bandwidth" help="[bw] bandwidth (standard deviation or half width at half maximum) of gaussian smoothing kernel to apply to the peak density chromatogram" />
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62 <param name="minfrac" type="float" value="0.5" label="Minimum fraction of samples necessary" help="[minfrac] in at least one of the sample groups for it to be a valid group" />
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63 <param name="mzwid" type="float" value="0.25" label="Width of overlapping m/z slices" help="[mzwid] to use for creating peak density chromatograms and grouping peaks across samples " />
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64 <!--
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65 <param name="minsamp" type="hidden" value="1" label="minsamp" help="minimum number of samples necessary in at least one of the sample groups for it to be a valid group " />
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66 -->
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67 <conditional name="density_options">
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68 <param name="option" type="select" label="Advanced options">
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69 <option value="show">show</option>
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70 <option value="hide" selected="true">hide</option>
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71 </param>
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72 <when value="show">
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73 <param name="max" type="integer" value="5" label="Maximum number of groups to identify in a single m/z slice" help="[max]" />
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74 </when>
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75 <when value="hide">
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76 </when>
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77 </conditional>
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78
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79 </when>
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80 <when value="mzClust">
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81 <param name="mzppm" type="integer" value="20 " label="Relative error used for clustering/grouping in ppm" help="[mzppm]" />
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82 <param name="mzabs" type="float" value="0" label="Absolute error used for clustering/grouping" help="[mzabs]" />
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83 <param name="minfrac" type="float" value="0" label="Minimum fraction of each class in one bin" help="[minfrac] minimum fraction of samples necessary in at least one of the sample groups for it to be a valid group" />
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84 <!--
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85 <param name="minsamp" type="hidden" value="1" label="minsamp" help="minimum number of samples necessary in at least one of the sample groups for it to be a valid group " />
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86 -->
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87 </when>
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88 <when value="nearest">
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89 <param name="mzVsRTbalance" type="integer" value="10 " label="Multiplicator for mz value before calculating the (euclidean) distance between two peaks." help="[mzVsRTbalance]" />
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90 <param name="mzCheck" type="float" value="0.2" label="Maximum tolerated distance for mz" help="[mzCheck]" />
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91 <param name="rtCheck" type="integer" value="15" label="Maximum tolerated distance for RT" help="[rtCheck]" />
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92 <param name="kNN" type="integer" value="10" label="Number of nearest Neighbours to check" help="[kNN]" />
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93 </when>
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94 </conditional>
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95 <!--
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96 <param name="sleepy" type="float" value="0.001" label="sleep" help="seconds to pause between plotting successive steps of the peak grouping algorithm. peaks are plotted as points showing relative intensity. identified groups are flanked by dotted vertical lines">
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97 <validator type="in_range" message="Must be more than 0" min="0.001" max="inf"/>
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98 </param>
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99 -->
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100
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101 </inputs>
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102
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103 <outputs>
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104 <data name="xsetRData" format="rdata.xcms.group" label="${image.name[:-6]}.group.RData"/>
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105 <data name="rplotsPdf" format="pdf" label="${image.name[:-6]}.group.Rplots.pdf"/>
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106 <data name="log" format="txt" label="xset.log.txt" hidden="true" />
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107 </outputs>
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108
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109 <tests>
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110 <test>
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111 <param name="image" value="xset.RData"/>
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112 <param name="methods.method" value="density"/>
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113 <param name="methods.bw" value="5"/>
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114 <param name="methods.minfrac" value="0.3"/>
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115 <param name="methods.mzwid" value="0.01"/>
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116 <param name="methods.density_options.option" value="show"/>
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117 <param name="methods.density_options.max" value="50"/>
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118 <!--<output name="xsetRData" file="xset.group.RData" />-->
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119 <!--<output name="rplotsPdf" file="xset.group.Rplots.pdf" />-->
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120 <output name="log">
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121 <assert_contents>
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122 <has_text text="object with 9 samples" />
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123 <has_text text="Time range: 0.7-1140 seconds (0-19 minutes)" />
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124 <has_text text="Mass range: 50.0019-999.9863 m/z" />
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125 <has_text text="Peaks: 135846 (about 15094 per sample)" />
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126 <has_text text="Peak Groups: 6642" />
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127 <has_text text="Sample classes: bio, blank" />
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128 </assert_contents>
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129 </output>
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130
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131 </test>
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132 </tests>
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133
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134 <help><![CDATA[
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135
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136 .. class:: infomark
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137
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138 **Authors** Colin A. Smith csmith@scripps.edu, Ralf Tautenhahn rtautenh@gmail.com, Steffen Neumann sneumann@ipb-halle.de, Paul Benton hpaul.benton08@imperial.ac.uk and Christopher Conley cjconley@ucdavis.edu
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139
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140 **Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@univ-nantes.fr - part of Workflow4Metabolomics.org [W4M]
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141
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142 | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool.
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143
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144
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145
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146 ---------------------------------------------------
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147
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148 ==========
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149 Xcms.Group
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150 ==========
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151
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152 -----------
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153 Description
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154 -----------
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155
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156 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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157
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158
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159
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160 -----------------
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161 Workflow position
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162 -----------------
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163
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164 **Upstream tools**
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165
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166 ========================= ================= =================== ==========
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167 Name output file format parameter
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168 ========================= ================= =================== ==========
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169 xcms.xcmsSet xset.RData rdata.xcms.raw RData file
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170 ------------------------- ----------------- ------------------- ----------
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171 xcms.retcor xset.RData rdata.xcms.retcor RData file
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172 ========================= ================= =================== ==========
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173
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174
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175 **Downstream tools**
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176
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177 +---------------------------+--------------------------------------+
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178 | Name | Output file | Format |
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179 +===========================+=================+====================+
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180 |xcms.retcor | xset.RData | rdata.xcms.group |
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181 +---------------------------+--------------------------------------+
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182 |xcms.fillPeaks | xset.RData | rdata.xcms.group |
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183 +---------------------------+--------------------------------------+
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184
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185 The output file is an xcmsSet.RData file. You can continue your analysis using it in **xcms.retcor** tool as an next step and then **xcms.fillPeaks**.
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186
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187 **General schema of the metabolomic workflow**
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188
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189 .. image:: xcms_group_workflow.png
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190
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191
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192 -----------
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193 Input files
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194 -----------
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195
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196 +---------------------------+-----------------------+
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197 | Parameter : num + label | Format |
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198 +===========================+=======================+
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199 | 1 : RData file | rdata.xcms.group |
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200 +---------------------------+-----------------------+
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201
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202
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203 ----------
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204 Parameters
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205 ----------
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206
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207 Method to use for grouping
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208 --------------------------
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209
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210 **mzClust**
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211
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212 | Runs high resolution alignment on single spectra samples stored in the RData file generated by the **xcmsSet tool**.
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213
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214 **density**
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215
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216 | Groups peaks together across samples using overlapping m/z bins and calculation of smoothed peak distributions in chromatographic time.
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217
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218 **nearest**
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219
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220 | Groups peaks together across samples by creating a master peak list and assigning corresponding peaks from all samples. It is inspired by the alignment algorithm of mzMine.
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221
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222
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223 ------------
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224 Output files
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225 ------------
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226
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227 xset.group.Rplots.pdf
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228
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229 xset.group.RData: rdata.xcms.group format
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230
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231 | Rdata file that will be necessary in the third and fourth step of the workflow (xcms.retcor and xcms.fillpeaks).
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232
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233
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234 ------
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235
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236 .. class:: infomark
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237
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238 The output file is an xset.group.RData file. You can continue your analysis using it in **xcms.retcor** tool.
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239
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240
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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 Working example
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246 ---------------
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247
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248 Input files
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249 -----------
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250
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251 | RData file -> **xset.RData**
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252
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253 Parameters
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254 ----------
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255
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256 | Method -> **density**
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257 | bw -> **5**
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258 | minfrac -> **0.3**
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259 | mzwid -> **0.01**
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260 | Advanced options: **show**
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261 | max -> **50**
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262
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263
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264 Output files
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265 ------------
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266
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267 | **1) xset.RData: RData file**
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268
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269 | **2) Example of an xset.group.Rplots pdf file**
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270
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271 .. image:: xcms_group.png
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272 :width: 700
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273
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274
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275 ]]></help>
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276
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277
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278 <citations>
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279 <citation type="doi">10.1021/ac051437y</citation>
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280 <citation type="doi">10.1093/bioinformatics/btu813</citation>
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281 </citations>
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282
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283
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284 </tool>
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