Mercurial > repos > lecorguille > xcms_retcor
annotate abims_xcms_retcor.xml @ 3:3b44991a8e05 draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
| author | lecorguille |
|---|---|
| date | Mon, 25 Apr 2016 11:14:51 -0400 |
| parents | 54cc3edfe35c |
| children | ac93ed26e4e1 |
| rev | line source |
|---|---|
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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1 <tool id="abims_xcms_retcor" name="xcms.retcor" version="2.0.6"> |
| 0 | 2 |
| 3 <description>Retention Time Correction using retcor function from xcms R package </description> | |
| 4 | |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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5 <macros> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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6 <import>macros.xml</import> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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7 </macros> |
| 0 | 8 |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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9 <expand macro="requirements"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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10 <expand macro="stdio"/> |
| 0 | 11 |
| 1 | 12 <command><![CDATA[ |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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13 @COMMAND_XCMS_SCRIPT@ |
| 1 | 14 image $image |
| 15 xfunction retcor | |
| 16 | |
| 17 xsetRdataOutput $xsetRData | |
| 18 ticspdf $ticsCorPdf | |
| 19 bicspdf $bpcsCorPdf | |
| 20 rplotspdf $rplotsPdf | |
| 21 | |
| 22 method $methods.method | |
| 0 | 23 #if $methods.method == "obiwarp": |
| 24 profStep $methods.profStep | |
| 25 #else | |
| 26 smooth $methods.smooth | |
| 27 extra $methods.extra | |
| 28 missing $methods.missing | |
| 29 #if $methods.options.option == "show": | |
| 30 span $methods.options.span | |
| 31 family $methods.options.family | |
| 32 plottype $methods.options.plottype | |
| 33 #end if | |
| 34 #end if | |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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35 #if $zip_file: |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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36 zipfile $zip_file |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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37 #end if |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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38 @COMMAND_LOG_EXIT@ |
| 1 | 39 ]]></command> |
| 0 | 40 |
| 41 <inputs> | |
| 42 <param name="image" type="data" format="rdata.xcms.raw,rdata.xcms.group,rdata" label="xset RData file" help="output file from another function xcms (xcmsSet, retcor etc.)" /> | |
| 43 <conditional name="methods"> | |
| 44 <param name="method" type="select" label="Method to use for retention time correction" help="[method] See the help section below" > | |
| 45 <option value="obiwarp" >obiwarp</option> | |
| 46 <option value="peakgroups" selected="peakgroups">peakgroups</option> | |
| 47 </param> | |
| 48 <when value="obiwarp"> | |
| 49 <param name="profStep" type="float" value="1" label="Step size (in m/z)" help="[profStep] to use for profile generation from the raw data files" /> | |
| 50 </when> | |
| 51 <when value="peakgroups"> | |
| 52 <param name="smooth" type="select" label="Smooth method" help="[smooth] either 'loess’ for non-linear alignment or ‘linear’ for linear alignment" > | |
| 53 <option value="loess">loess</option> | |
| 54 <option value="linear">linear</option> | |
| 55 </param> | |
| 56 <param name="extra" type="integer" value="1" label="Number of extra peaks to allow in retention time correction correction groups" help="[extra]" /> | |
| 57 <param name="missing" type="integer" value="1" label="Number of missing samples to allow in retention time correction groups" help="[missing]" /> | |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
parents:
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58 |
| 0 | 59 <conditional name="options"> |
| 60 <param name="option" type="select" label="Advanced options"> | |
| 61 <option value="show">show</option> | |
| 62 <option value="hide" selected="true">hide</option> | |
| 63 </param> | |
| 64 <when value="show"> | |
| 65 <param name="span" type="float" value="0.2" label="Degree of smoothing for local polynomial regression fitting" help="[span]"/> | |
| 66 | |
| 1 | 67 <param name="family" type="select" label="Family" help="[family] 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"> |
| 68 <option value="gaussian" selected="true">gaussian</option> | |
| 69 <option value="symmetric">symmetric</option> | |
| 70 </param> | |
| 0 | 71 |
| 1 | 72 <param name="plottype" type="select" help="[plottype] if deviation plot retention time deviation points and regression fit, and if mdevden also plot peak overall peak density and retention time correction peak density"> |
| 0 | 73 <option value="none" selected="true">none</option> |
| 74 <option value="deviation">deviation</option> | |
| 75 <option value="mdevden">mdevden</option> | |
| 76 </param> | |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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77 |
| 0 | 78 </when> |
| 1 | 79 <when value="hide"> |
| 80 </when> | |
| 0 | 81 </conditional> |
| 82 </when> | |
| 83 </conditional> | |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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84 <!-- To pass planemo test --> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
parents:
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85 <param name="zip_file" type="data" format="no_unzip.zip,zip" label="Zip file" help="Use only if you get a message which say that your original zip file have been deleted on the server." /> |
| 0 | 86 </inputs> |
| 87 | |
| 88 <outputs> | |
| 89 <data name="xsetRData" format="rdata.xcms.retcor" label="${image.name[:-6]}.retcor.RData" /> | |
| 90 <data name="rplotsPdf" format="pdf" label="${image.name[:-6]}.retcor.Rplots.pdf"> | |
| 91 <filter>(methods['method'] == 'peakgroups')</filter> | |
| 92 <filter>(options['option'] == 'show')</filter> | |
| 93 <filter>(family == 'symmetric')</filter> | |
| 94 <filter>(plottype != 'none')</filter> | |
| 95 </data> | |
| 96 <data name="ticsCorPdf" format="pdf" label="${image.name[:-6]}.retcor.TICs_corrected.pdf" /> | |
| 97 <data name="bpcsCorPdf" format="pdf" label="${image.name[:-6]}.retcor.BPCs_corrected.pdf" /> | |
| 1 | 98 <data name="log" format="txt" label="xset.log.txt" hidden="true" /> |
| 0 | 99 </outputs> |
| 100 | |
| 101 <tests> | |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
lecorguille
parents:
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102 <!--<test> |
| 0 | 103 <param name="image" value="xset.group.RData"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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104 <param name="methods|method" value="peakgroups"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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105 <param name="methods|smooth" value="loess"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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106 <param name="methods|extra" value="1"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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107 <param name="methods|missing" value="1"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
lecorguille
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108 <param name="methods|options|option" value="show"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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109 <param name="methods|options|span" value="0.2"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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110 <param name="methods|options|family" value="gaussian"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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111 <param name="methods|options|plottype" value="deviation"/> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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112 <param name="zip_file" value="sacuri_dir_root.zip" ftype="zip" /> |
| 1 | 113 <output name="log"> |
| 114 <assert_contents> | |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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115 <has_text text="object with 4 samples" /> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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116 <has_text text="Time range: 0.2-1140.1 seconds (0-19 minutes)" /> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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117 <has_text text="Mass range: 50.0021-999.9863 m/z" /> |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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118 <has_text text="Peaks: 59359 (about 14840 per sample)" /> |
| 1 | 119 <has_text text="Peak Groups: 0" /> |
| 120 <has_text text="Sample classes: bio, blank" /> | |
| 121 </assert_contents> | |
| 122 </output> | |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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123 </test>--> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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124 <test> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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125 <param name="image" value="faahKO.xset.group.RData"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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126 <param name="methods|method" value="peakgroups"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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127 <param name="methods|smooth" value="loess"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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128 <param name="methods|extra" value="1"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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129 <param name="methods|missing" value="1"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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130 <param name="methods|options|option" value="show"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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131 <param name="methods|options|span" value="0.2"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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132 <param name="methods|options|family" value="gaussian"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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133 <param name="methods|options|plottype" value="deviation"/> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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134 <param name="zip_file" value="faahKO_reduce.zip" ftype="zip" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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135 <output name="log"> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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136 <assert_contents> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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137 <has_text text="object with 4 samples" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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138 <has_text text="Time range: 2507.7-4481.7 seconds (41.8-74.7 minutes)" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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139 <has_text text="Mass range: 200.1-600 m/z" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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140 <has_text text="Peaks: 9251 (about 2313 per sample)" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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141 <has_text text="Peak Groups: 0" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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142 <has_text text="Sample classes: KO, WT" /> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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143 </assert_contents> |
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3b44991a8e05
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 727b4a74b8e424af622dc0e2b0c910cdd020cd29
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144 </output> |
| 0 | 145 </test> |
| 146 </tests> | |
| 147 | |
| 1 | 148 <help><![CDATA[ |
| 0 | 149 |
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54cc3edfe35c
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 83b80dcd96b379518c2e4ace992affc889d32ca6
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150 @HELP_AUTHORS@ |
| 0 | 151 |
| 152 =========== | |
| 153 Xcms.retcor | |
| 154 =========== | |
| 155 | |
| 156 ----------- | |
| 157 Description | |
| 158 ----------- | |
| 159 | |
| 160 After matching peaks into groups, xcms can use those groups to identify and correct | |
| 161 correlated drifts in retention time from run to run. The aligned peaks can then be | |
| 162 used for a second pass of peak grouping which will be more accurate than the first. | |
| 163 The whole process can be repeated in an iterative fashion. Not all peak groups will be helpful | |
| 164 for identifying retention time drifts. Some groups may be missing peaks from a large | |
| 165 fraction of samples and thus provide an incomplete picture of the drift at that time point. | |
| 166 Still others may contain multiple peaks from the same sample, which is a sign of impropper grouping. | |
| 167 | |
| 168 .. class:: warningmark | |
| 169 | |
| 170 **After an retcor step, it is mandatory to do a group step, otherwise the rest of the workflow will not work with the RData file. (the initial peak grouping becomes invalid and is | |
| 171 discarded)** | |
| 172 | |
| 173 | |
| 174 | |
| 175 ----------------- | |
| 176 Workflow position | |
| 177 ----------------- | |
| 178 | |
| 179 | |
| 180 **Upstream tools** | |
| 181 | |
| 182 ========================= ================= ======= ========== | |
| 183 Name output file format parameter | |
| 184 ========================= ================= ======= ========== | |
| 185 xcms.group xset.group.RData RData RData file | |
| 186 ========================= ================= ======= ========== | |
| 187 | |
| 188 | |
| 189 **Downstream tools** | |
| 190 | |
| 191 +---------------------------+------------------+--------+ | |
| 192 | Name | Output file | Format | | |
| 193 +===========================+==================+========+ | |
| 194 |xcms.group | xset.retcor.RData| RData | | |
| 195 +---------------------------+------------------+--------+ | |
| 196 | |
| 197 The output file **xset.retcor.RData** is an RData file. You can continue your analysis using it in **xcms.group** tool as an next step. | |
| 198 | |
| 199 | |
| 200 **General schema of the metabolomic workflow** | |
| 201 | |
| 202 .. image:: xcms_retcor_workflow.png | |
| 203 | |
| 204 | |
| 205 ----------- | |
| 206 Input files | |
| 207 ----------- | |
| 208 | |
| 209 +---------------------------+----------------------+ | |
| 210 | Parameter : num + label | Format | | |
| 211 +===========================+======================+ | |
| 212 | 1 : RData file | rdata.xcms.group | | |
| 213 +---------------------------+----------------------+ | |
| 214 | |
| 215 | |
| 216 ---------- | |
| 217 Parameters | |
| 218 ---------- | |
| 219 | |
| 220 Method | |
| 221 ------ | |
| 222 | |
| 223 **peakgroups** | |
| 224 | |
| 225 | xcms ignores those groups by only considering well-behaved peak groups which are missing at most one sample and have at most one extra peak. (Those values can be changed with the **missing** and **extra** arguments.) | |
| 226 | For each of those well-behaved groups, the algorithm calculates a median retention time and, for every sample, a deviation from that median. Within a sample, the observed deviation generally changes over time in a nonlinear fashion. Those changes are approximated using a local polynomial regression technique implemented in the **loess** function. By default, the curve fitting is done using least-squares on all data points. | |
| 227 | However, it is possible to enable outlier detection and removal by setting the **family** argument to **symmetric**. | |
| 228 | |
| 229 **obiwarp** | |
| 230 | |
| 231 | Calculate retention time deviations for each sample using the obiwarp code at "http://obi-warp.sourceforge.net/". This function is able to align multiple samples by a center-star strategy. Ordered Bijective Interpolated Warping (OBI-Warp) aligns matrices along a single axis using Dynamic Time Warping (DTW) and a one-to-one (bijective) interpolated warp function. OBI-Warp harnesses the non-linear, comprehensive alignment power of DTW and builds on the discrete, non-bijective output of DTW to give natural interpolants that can be used across multiple datasets. | |
| 232 | For the original publication see :**Chromatographic Alignment of ESI-LC-MS Proteomics Data Sets by Ordered Bijective Interpo-lated Warping John T. Prince and, Edward M. Marcotte Analytical Chemistry 2006 78 (17), 6140-6152.** | |
| 233 | |
| 234 | |
| 235 ------------ | |
| 236 Output files | |
| 237 ------------ | |
| 238 | |
| 239 xset.group.retcor.TICs_corrected.pdf | |
| 240 | |
| 241 | "Total Ion Chromatograms" graph in pdf format,corrected after a retcor step. | |
| 242 | |
| 243 xset.group.retcor.BPCs_corrected.pdf | |
| 244 | |
| 245 | "Total Io"Base Peak Chromatograms" graph in pdf format,corrected after a retcor step | |
| 246 | |
| 247 xset.group.retcor.RData: rdata.xcms.retcor format | |
| 248 | |
| 249 | Rdata file that will be necessary in the **xcms.group** step of the workflow. | |
| 250 | |
| 251 | |
| 252 ------ | |
| 253 | |
| 254 .. class:: infomark | |
| 255 | |
| 256 The output file is an xset.retcor.RData file. You can continue your analysis using it in **xcms.fillPeaks** tool. | |
| 257 | |
| 258 | |
| 259 --------------------------------------------------- | |
| 260 | |
| 261 --------------- | |
| 262 Working example | |
| 263 --------------- | |
| 264 | |
| 265 Input files | |
| 266 ----------- | |
| 267 | |
| 268 | RData file -> **xset.group.RData** | |
| 269 | |
| 270 Parameters | |
| 271 ---------- | |
| 272 | |
| 273 | Method: -> **peakgroups** | |
| 274 | smooth: -> **loess** | |
| 275 | extra: -> **1** | |
| 276 | missing -> **1** | |
| 277 | Advanced options: -> **show** | |
| 278 | span -> **0.2** | |
| 279 | family -> **gaussian** | |
| 280 | plottype -> **deviation** | |
| 281 | |
| 282 | |
| 283 Output files | |
| 284 ------------ | |
| 285 | |
| 286 | **1) xset.group.retcor.RData: RData file** | |
| 287 | |
| 288 | **2) Example of an xset.group.retcor.TICs_corrected pdf file** | |
| 289 | |
| 290 .. image:: xcms_retcor.png | |
| 291 | |
| 1 | 292 |
| 293 --------------------------------------------------- | |
| 294 | |
| 295 Changelog/News | |
| 296 -------------- | |
| 297 | |
|
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298 **Version 2.0.6 - 04/04/2016** |
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299 |
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300 - TEST: refactoring to pass planemo test using conda dependencies |
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301 |
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302 |
| 1 | 303 **Version 2.0.5 - 10/02/2016** |
| 304 | |
| 305 - BUGFIX: better management of errors. Datasets remained green although the process failed | |
| 306 | |
| 307 - BUGFIX: some pdf remained empty even when the process succeed | |
| 308 | |
| 309 - UPDATE: refactoring of internal management of inputs/outputs | |
| 310 | |
| 311 - UPDATE: refactoring to feed the new report tool | |
| 312 | |
| 313 | |
| 314 **Version 2.0.2 - 02/06/2015** | |
| 315 | |
| 316 - 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. | |
| 317 | |
| 318 - IMPROVEMENT: parameter labels have changed to facilitate their reading. | |
| 319 | |
| 320 | |
| 321 ]]></help> | |
| 0 | 322 |
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323 |
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324 <expand macro="citation" /> |
| 0 | 325 |
| 326 </tool> |