Mercurial > repos > lecorguille > xcms_fillpeaks
annotate abims_xcms_fillPeaks.xml @ 6:f00e39a4b0fb draft
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| author | lecorguille |
|---|---|
| date | Thu, 07 Apr 2016 16:13:02 -0400 |
| parents | 061958ded240 |
| children | 46f62282c8d8 |
| rev | line source |
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1 <tool id="abims_xcms_fillPeaks" name="xcms.fillPeaks" version="2.0.6"> |
| 0 | 2 |
| 3 <description>Integrate the signal in the region of that peak group not represented and create a new peak</description> | |
| 4 | |
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5 <macros> |
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6 <import>macros.xml</import> |
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7 </macros> |
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8 |
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9 <expand macro="requirements"/> |
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10 <expand macro="stdio"/> |
| 0 | 11 |
| 1 | 12 <command><![CDATA[ |
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13 @COMMAND_XCMS_SCRIPT@ |
| 1 | 14 xfunction fillPeaks |
| 15 image $image | |
| 16 | |
| 17 xsetRdataOutput $xsetRData | |
| 18 | |
| 19 method $method | |
| 20 | |
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21 #if $zip_file: |
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22 zipfile $zip_file |
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23 #end if |
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24 @COMMAND_LOG_EXIT@ |
| 1 | 25 |
| 26 ]]></command> | |
| 0 | 27 |
| 28 <inputs> | |
| 29 <param name="image" type="data" format="rdata.xcms.group,rdata" label="xset RData file" help="output file from another function xcms (group)" /> | |
| 30 <param name="method" type="select" label="Filling method" help="[method] See the help section below"> | |
| 31 <option value="chrom" selected="true">chrom</option> | |
| 32 <option value="MSW" >MSW</option> | |
| 33 </param> | |
| 1 | 34 <!-- To pass planemo test --> |
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35 <param name="zip_file" type="data" format="no_unzip.zip,zip" label="Zip file" help="Use only if you get a message which say that your original zip file have been deleted on the server." /> |
| 0 | 36 </inputs> |
| 37 | |
| 38 <outputs> | |
| 39 <data name="xsetRData" format="rdata.xcms.fillpeaks" label="${image.name[:-6]}.fillPeaks.RData" /> | |
| 1 | 40 <data name="log" format="txt" label="xset.log.txt" hidden="true" /> |
| 0 | 41 </outputs> |
| 42 | |
| 43 <tests> | |
| 44 <test> | |
| 45 <param name="image" value="xset.group.retcor.group.RData"/> | |
| 46 <param name="method" value="chrom"/> | |
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47 <param name="zip_file" value="sacuri_dir_root.zip" ftype="zip" /> |
| 1 | 48 <output name="log"> |
| 49 <assert_contents> | |
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50 <has_text text="object with 4 samples" /> |
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51 <has_text text="Time range: 0.2-1140.1 seconds (0-19 minutes)" /> |
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52 <has_text text="Mass range: 50.0021-999.9863 m/z" /> |
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53 <has_text text="Peaks: 199718 (about 49930 per sample)" /> |
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54 <has_text text="Peak Groups: 48958" /> |
| 1 | 55 <has_text text="Sample classes: bio, blank" /> |
| 56 </assert_contents> | |
| 57 </output> | |
| 0 | 58 </test> |
| 59 </tests> | |
| 60 | |
| 1 | 61 <help><![CDATA[ |
| 0 | 62 |
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63 @HELP_AUTHORS@ |
| 0 | 64 |
| 65 ============== | |
| 66 Xcms.fillPeaks | |
| 67 ============== | |
| 68 | |
| 69 ----------- | |
| 70 Description | |
| 71 ----------- | |
| 72 | |
| 73 For each sample, identify peak groups where that sample is not | |
| 74 represented. For each of those peak groups, integrate the signal | |
| 75 in the region of that peak group and create a new peak. | |
| 76 | |
| 77 According to the type of raw-data there are 2 | |
| 78 different methods available. for filling gcms/lcms data the method | |
| 79 "chrom" integrates raw-data in the chromatographic domain, whereas | |
| 80 "MSW" is used for peaklists without retention-time information | |
| 81 like those from direct-infusion spectra. | |
| 82 | |
| 83 | |
| 84 | |
| 85 ----------------- | |
| 86 Workflow position | |
| 87 ----------------- | |
| 88 | |
| 89 | |
| 90 **Upstream tools** | |
| 91 | |
| 92 ========================= ================= ================== ========== | |
| 93 Name output file format parameter | |
| 94 ========================= ================= ================== ========== | |
| 95 xcms.group xset.group.RData rdata.xcms.group RData file | |
| 96 ========================= ================= ================== ========== | |
| 97 | |
| 98 | |
| 99 **Downstream tools** | |
| 100 | |
| 101 +---------------------------+------------------+-----------------------+ | |
| 102 | Name | Output file | Format | | |
| 103 +===========================+==================+=======================+ | |
| 104 |xcms.diffreport | xset.retcor.RData| rdata.xcms.fillpeaks | | |
| 105 +---------------------------+------------------+-----------------------+ | |
| 106 |xcms.annotateDiffreport | xset.retcor.RData| rdata.xcms.fillpeaks | | |
| 107 +---------------------------+------------------+-----------------------+ | |
| 108 | |
| 109 The output file **xset.fillpeaks** is an RData file. You can continue your analysis using it in **xcms.diffreport** or **xcms.annotateDiffreport** tool as an next step of the workflow. | |
| 110 | |
| 111 | |
| 112 **General schema of the metabolomic workflow** | |
| 113 | |
| 114 .. image:: xcms_fillpeaks_workflow.png | |
| 115 | |
| 116 | |
| 117 | |
| 118 ----------- | |
| 119 Input files | |
| 120 ----------- | |
| 121 | |
| 122 +---------------------------+-----------------------+ | |
| 123 | Parameter : num + label | Format | | |
| 124 +===========================+=======================+ | |
| 125 | 1 : RData file | rdata.xcms.group | | |
| 126 +---------------------------+-----------------------+ | |
| 127 | |
| 128 | |
| 129 ---------- | |
| 130 Parameters | |
| 131 ---------- | |
| 132 | |
| 133 | |
| 134 Method | |
| 135 ------ | |
| 136 | |
| 137 **chrom** | |
| 138 | |
| 139 | This method produces intensity values for those missing samples by integrating raw data in peak group region. In a given group, the start and ending retention time points for integration are defined by the median start and end points of the other detected peaks. The start and end m/z values are similarly determined. Intensities can be still be zero, which is a rather unusual intensity for a peak. This is the case if e.g. the raw data was threshholded, and the integration area contains no actual raw intensities, or if one sample is miscalibrated, such the raw data points are (just) outside the integration area. | |
| 140 | Importantly, if retention time correction data is available, the alignment information is used to more precisely integrate the propper region of the raw data. If the corrected retention time is beyond the end of the raw data, the value will be not-a-number (NaN). | |
| 141 | |
| 142 **MSW** | |
| 143 | |
| 144 | "MSW" is used for peaklists without retention-time information like those from direct-infusion spectra. | |
| 145 | |
| 146 ------------ | |
| 147 Output files | |
| 148 ------------ | |
| 149 | |
| 150 xset.fillPeaks.RData : rdata.xcms.fillpeaks format | |
| 151 | |
| 152 | Rdata file that will be used in the **xcms.diffreport** or **xcms.annotateDiffreport** step of the workflow. | |
| 153 | |
| 154 ------ | |
| 155 | |
| 156 .. class:: infomark | |
| 157 | |
| 158 The output file is an group.RData file. You can continue your analysis using it in **xcms.diffreport** or **xcms.annotateDiffreport** tool. | |
| 159 | |
| 160 | |
| 161 --------------------------------------------------- | |
| 162 | |
| 163 --------------- | |
| 164 Working example | |
| 165 --------------- | |
| 166 | |
| 167 Input files | |
| 168 ----------- | |
| 169 | |
| 170 | RData file -> **xset.retcor.RData** | |
| 171 | |
| 172 Parameters | |
| 173 ---------- | |
| 174 | |
| 175 | method -> **chrom** | |
| 176 | |
| 177 | |
| 178 Output files | |
| 179 ------------ | |
| 180 | |
| 181 | **xset.fillPeaks.RData: RData file** | |
| 182 | |
| 183 | |
| 5 | 184 --------------------------------------------------- |
| 185 | |
| 186 Changelog/News | |
| 187 -------------- | |
| 188 | |
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189 **Version 2.0.6 - 04/04/2016** |
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190 |
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191 - TEST: refactoring to pass planemo test using conda dependencies |
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192 |
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193 |
| 5 | 194 **Version 2.0.5 - 10/02/2016** |
| 195 | |
| 196 - BUGFIX: better management of errors. Datasets remained green although the process failed | |
| 197 | |
| 198 - UPDATE: refactoring of internal management of inputs/outputs | |
| 199 | |
| 200 - UPDATE: refactoring to feed the new report tool | |
| 201 | |
| 202 | |
| 203 **Version 2.0.2 - 02/06/2015** | |
| 204 | |
| 205 - 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. | |
| 206 | |
| 207 - IMPROVEMENT: parameter labels have changed to facilitate their reading. | |
| 208 | |
| 209 | |
| 1 | 210 ]]></help> |
| 0 | 211 |
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213 <expand macro="citation" /> |
| 0 | 214 |
| 215 | |
| 216 </tool> |