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annotate macros.xml @ 4:856001213966 draft

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planemo upload commit 53543b5d911fc1f2d204f314a4d2aaf93a8c7715
author workflow4metabolomics
date Wed, 06 Jul 2022 10:38:39 +0000
parents c68c94865667
children 78d5a12406c2
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1 <macros>
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2
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3 <token name="@AUTHORS@">
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4 .. class:: infomark
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5
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6 **Authors** Jean-Francois Martin (jean-francois.martin@inrae.fr), Lain Pavot (lain.pavot@inrae.fr), Kevin Wagner (kevin.wagner@inrae.fr)
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7
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8 .. class:: infomark
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9
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10 ---------------------------------------------------
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13 </token>
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14 <token name="@PARAMETERS@">
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15 <![CDATA[
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16 ----------
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17 Parameters
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18 ----------
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19
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20 msPurity.purityA
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21 | output TSV file
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22
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23 msPurity.frag4feature
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24 | output TSV file
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25
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26 Compounds file
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27 | A tabulated, comma or semicolon separated values file whith
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28 compounds. Its format is as follow:
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29 |
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30 | At least 4 columns:
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31 | **compound_name**: The name of the compound
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32 | **mz**: The m/z ratio
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33 | **rtsec**: The retention time in seconds
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34 | **inchikey**: The compound's inchi key
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35 |
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36 | An optional column can be added:
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37 | **elemcomposition**: The elemental composition of the molecule
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38
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39 tolerance for mz(dalton) rt(seconds) to match the standard in the
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40 compounds file with the precursor MSpurity files
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41 | tolmz <- 0.01
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42 | tolrt <- 20
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43
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44 relative intensity threshold
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45 | seuil_ra = 0.05
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46
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47 nb decimal for mz
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48 | mzdecimal <- 0
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49
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50 r pearson correlation threshold between precursor and fragment absolute
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51 intensity
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52 | r_threshold <- 0.85
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53
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54 fragments are kept if there are found in a minimum number of scans
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55 | minNumberScan <- 8
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56
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57 ]]>
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58 </token>
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59 <token name="@OUTPUTS@">
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60 <![CDATA[
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61 ------------
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62 Output files
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63 ------------
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64
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65 compound_fragments_result.tsv
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66 | tabular output
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67 | Array with p rows (corresponding to the fragments for the different
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68 compounds of the compounds file)
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69 | Last column "corvalid" is a boolean for validated fragments
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70
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71 processing_file.pdf
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72 | pdf output
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73 | For each compound of the compounds file, Graph of the all fragments
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74 with parents (or most intense peak if parent is not detected in the
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75 fragments. At the end the pdf file a graph of the spectra with
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76 validated fragments.
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77 ]]>
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78 </token>
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79 <token name="@CHANGELOG@">
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80 --------------
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81 Changelog/News
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82 --------------
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83
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84 2.0.0
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85 | This version is motivated by a strengthening of the quality of the
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86 input files.
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87 Input files that don't match the newly defined format will not be
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88 processed anymore. Previously, MS2Snoop expected the c_name, the
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89 mzref and the rtref to be the 1st, the 2nd and the 3rd columns
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90 respectively, and the header was somewhat ignored in the compound
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91 file.
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92 |
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93 | Now, we'd like to add some new columns, some of them are optional.
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94 This new
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95 format of file implies a better definition of the columns order,
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96 names, optioning or requirement.
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97 The exact columns name are:
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98 | - **compound_name** [MANDATORY] ;
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99 | - **inchikey** [MANDATORY] ;
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100 | - **elemcomposition** [OPTIONAL] ;
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101 | - **mz** [MANDATORY] ;
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102 | - **rtsec** [MANDATORY].
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103 |
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104 | These names can be written indiferentially in lower and/or upper
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105 case. The new definition being incompatible with the older one, that
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106 was more flexible, but also more error-prone.
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107
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108 1.1.0
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109 | new feature, xml improvement (IUC)
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110 | chore: better labels in the xml parameter fields
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111 | feat: add support for tab, comma and semicolon separated values
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112 input files.
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113 | chore: add some tests in an external macro.xml file
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114
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115
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116 1.0.1
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117 | Bug fix, new parameters and some improvement in the xml.
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118 | fix: the program crashed when there were no result on the first
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119 iteration. Fixed in the main loop.
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120 | chore: the xml matches better the IUC recommendations
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121 | chore: add a --debug and a --verbose option to the tool.
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122
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123 1.0.0
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124 | First version, published on the toolshed.
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125
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126 </token>
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127
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130
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132 <has_line line="processing 2-diethylamino-6-methyl pyrimidin-4-ol one " />
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133 <has_line line="processing 5-hydroxy-thiabendazole " />
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134 <has_line line="processing Tylosin " />
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135 </xml>
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139 <has_line line="processing 5-hydroxy-thiabendazole " />
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140 <has_line line="processing acetamiprid-N-desmethyl " />
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141 <has_line line="processing Acetochlor " />
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142 <has_line line="processing Avermectin B1a (Abamectin) " />
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143 <has_line line="processing Benzophenone-3 (Oxybenzone) " />
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144 <has_line line="processing Butocarboxim " />
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145 <has_line line="processing Carbendazim " />
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146 <has_line line="processing Cefoperazone " />
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147 <has_line line="processing Chlorfenvinphos " />
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148 <has_line line="processing Chlormequat " />
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149 <has_line line="processing Desisopropylatrazine " />
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150 <has_line line="processing Dichlorvos " />
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151 <has_line line="processing Dimethyldithiophosphate " />
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152 <has_line line="processing Emamectin B1a " />
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153 <has_line line="processing Fluopyram " />
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154 <has_line line="processing Hydroxy-tebuconazole " />
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155 <has_line line="processing Isoproturon " />
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156 <has_line line="processing Ivermectin B1a " />
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157 <has_line line="processing Malathion dicarboxilic acid " />
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158 <has_line line="processing Methamidophos " />
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159 <has_line line="processing Metolachlor " />
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160 <has_line line="processing N,N-diethyl-m-toluamide ou DEET " />
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161 <has_line line="processing Nigericin " />
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162 <has_line line="processing Omethoate " />
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163 <has_line line="processing Prochloraz " />
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164 <has_line line="processing p-Toluenesulfonamide " />
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165 <has_line line="processing Rifaximin " />
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166 <has_line line="processing Spinosad A (Spinosyn A) " />
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167 <has_line line="processing TCMTB " />
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168 <has_line line="processing Trichlorfon (Dylox) " />
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169 <has_line line="processing Tylosin " />
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c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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227 <has_line line=" fragments : 63 67 71 73 77 79 81 83 85 90 93 95 97 99 105 107 109 110 111 113 115 117 119 121 122 123 126 127 129 130 131 132 133 134 135 136 137 138 139 141 142 145 146 147 148 149 150 151 153 156 157 159 162 163 165 166 167 168 172 173 174 175 176 177 178 179 180 181 182 183 189 191 192 193 194 195 199 200 205 207 209 210 211" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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228 <has_line line=" fragments : 79 81 84 86 88 90 91 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 117 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 140 141 142 143 144 145 146 147 148 149 150 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 216 217 218 219 220 221 222 224 225 226 227 228 229 232 233 234 235 236 237 238 239 240 241 242 243 248 249 250 252 253 254 255 256 259 261 262 265 267 268 269 270 271 279" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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229 <has_line line=" fragments : 67 69 71 72 73 75 77 81 83 85 86 89 93 95 96 97 98 99 100 101 102 103 105 106 107 108 109 110 111 113 115 116 118 119 120 121 122 123 124 125 127 128 129 131 133 134 135 137 138 139 141 142 143 144 145 147 148 149 150 151 152 153 154 155 156 157 158 159 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 201 202 203 205 206 207 208 209 211 212 213 214 215 217 219 220 222 223 226 227 228 229 230 233" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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230 <has_line line=" fragments : 99 100 109 132 135 142 145 146 147 150 156 158 159 160 161 162 164 174 175 177 178 180 184 190 192 193 194 195" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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231 <has_line line=" fragments : 193 207 212 214 241 255 257 259 261 263 267 287 297 301 304 305 307 308 309 313 315 317 318 319 320 321 322 323 324 326 329 335 337 338 339 340 341 342 343 344 347 352 359 360 361 362 364 374 383 387 389 391 392 393 397 399 400 401 406 410 411 413 418 421 422 427 428 430 434 435 436 438 441 446 450 457 462 463 464 466 473 474 475 479 481 482 484 485 489 493 497 501 502 503 504 508 514 516 517 521 524 525 526 527 529 530 532 533 535 538 541 542 546 547 548 554 555 556 557 558 561 563 564 565 568 572 581 584 585 586 587 588 589 597 600 602 603 604 605 607 609 610 611 612 613 614 615 616 617 628 629 630 631 637 646 647" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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232 <has_line line=" fragments : 105 109 111 112 114 115 117 119 120 121 122 123 125 126 127 128 129 131 133 135 137 138 139 140 141 143 145 146 149 151 153 154 155 156 157 159 161 162 163 165 167 168 169 170 171 172 173 174 175 177 179 180 181 182 183 184 185 186 187 189 191 193 195 196 197 198 199 200 201 202 203 205 206 207 209 210 211 212 213 214 215 216 217 218 219 220 221 223 224 225 226 227 228 229 231 233 235 237 239 240 241 242 243 244 245 246 247 248 249 250 251 253 254 255 256 257 258 259 260 261 263 265 266 267 268 269 270 271 273 274 275 277 278 279 280 281 282 283 284 285 286 287 289 291 292 293 295 296 297 298 299 300 301 302 303 305 307 308 309 310 311 312 313 314 315 316 317 318 319 321 323 324 325 326 327 328 329 331 332 333 335 336 338 339 340 341 342 343 345 346 348 349 350 351 352 354 355 358 359 360 362 367 368" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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233 <has_line line=" fragments : 105 109 111 116 119 125 127 129 133 135 149 152 153 154 155 156 157 159 165 167 169 170 171 172 173 175 177 178 181 183 185 186 187 189 191 192 193 194 195 197 199 201 203 205 207 209 211 213 214 215 217 218 221 223 227 229 231 233 235 238 239 241 243 244 245 247 249 251 253 255 256 257 259 261 263 265 266 267 268 269 270 271 273 274 275 276 277 281 283 284 285 286 287 289 291 293 295 296 297 298 299 300 301 302 303 305 309 311 312 313 314 315 316 317 321 323 324 325 327 328 329 330 331 341 342 343 344 345 350 359 360" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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234 <has_line line=" fragments : 79 91 92 94 103 104 105 106 112 113 122 123" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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235 <has_line line=" fragments : 61 73 76 79 91 92 94 104 105 113 122 123 131" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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236 <has_line line=" fragments : 79 96 100 115 127 128 130 131 132 133 138 141 142 143 146 150 156 157 159 160 174 175" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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237 <has_line line=" fragments : 67 72 73 76 77 78 79 80 81 83 85 87 90 91 93 94 95 97 99 100 101 102 103 104 105 106 107 109 111 113 115 117 119 121 122 123 124 125 126 127 128 129 130 131 133 134 135 136 137 139 141 143 145 146 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 171 173 174 175 176 177 178 179 180 182 184 185 186 188 189 190 191 192 193 194 198 199 200 201 202 203 204 205 206 207 209 212 214 219 221 222" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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238 <has_line line=" fragments : 123 124 125 127 130 131 133 135 137 139 141 143 145 146 148 150 151 152 153 154 155 157 159 160 161 162 163 165 166 167 169 170 171 172 173 175 177 178 179 180 181 182 183 185 187 188 190 191 193 194 195 196 197 199 200 204 205 206 208 209 210 211 212 213 214 215 217 219 221 223 224 225 226 227 228 229 231 233 234 235 236 237 238 239 240 241 243 245 247 249 250 251 252 253 255 257 258 259 261 263 264 265 266 267 269 270 271 272 273 275 276 277 278 279 280 281 283 284 285 286 287 289 290 291 292 293 294 295 296 297 298 299 301 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 325 327 329 331 333 334 335 337 338 339 341 343 347 348 349 351 352 353 354 355 356 357 360 361 362 363 364 365 366 367 369 372 373 374 377 378 379 380 381 383 385 387 388 389 395 397 398 404" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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239 <has_line line=" fragments : 96 97 99 100 101 103 105 107 108 109 110 111 112 115 116 117 119 121 122 123 124 125 127 128 129 130 132 133 134 136 137 139 141 142 143 144 145 146 147 150 151 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 181 182 183 185 186 187 189 190 191 193 194 195 196 197 198 200 201 203 205 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 231 232 233 234 235 236 237 238 239 240 241 242 243 244 246 247 248 249 250 251 252 253 254 255 256 258 260 261 262 263 264 265 266 267 268 270 271 272 274 275 276 277 278 279 280 281 282 283 284 286 287 288 289 290 291 292 293 294 295 296 297 299 301 302 304 305 306 307 308 309 310 315 316 317 319 324 325" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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240 <has_line line=" fragments : 69 72 73 79 81 85 93 95 97 99 103 105 107 109 111 113 119 120 121 123 125 128 131 133 134 135 137 143 145 146 147 149 151 157 159 161 162 163 165 166 171 174 175 177 178 179 180 186 187 189 190 191 192 193 205 206 207 208" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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241 <has_line line=" fragments : 82 83 85 87 91 94 95 97 99 101 105 107 108 109 110 111 113 114 115 116 117 118 119 121 123 124 125 126 127 128 129 130 131 133 135 137 139 141 143 145 147 149 151 154 155 157 158 159 160 161 162 163 164 165 168 169 170 171 172 173 174 175 176 177 179 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 211 212 213 214 215 216 217 219 220 221 224 225 227 229 231 232 233 234 237 239 242 243 244 245 246 247 249 251 252 253 254 255 256 257 258 260 261 266 268 269 271 273 274 275 276" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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242 <has_line line=" fragments : 60 68 69 71 78 81 82 84 87 93 94 95 96 98 99 100 101 104 106 109 110 111 112 114 115 121 122 124 125 126 133 140 142 143 145" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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243 <has_line line=" fragments : 84 86 87 88 89 91 93 95 97 98 99 100 103 105 106 107 108 109 110 111 112 114 119 120 121 122 123 124 125 126 127 130 131 134 135 136 137 138 139 140 141 142 143 145 146 148 150 152 153 154 155 156 158 159 160 161 162 165 166 168 169 170 171 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 197 198 199 200 202 204 205 206 207 208 209 210 211 212 213 214 215 216 217 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 237 238 239 240 241 242 243 244 245 246 248 249 251 252 253 254 256 257 261 262 263 264 265 266 267 268 269 270 273 274 275 276 277 284 285 287" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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244 <has_line line=" fragments : 86 95 97 105 106 107 110 120 122 124 125 126 129 132 133 134 135 138 142 144 146 147 148 149 150 152 153 154 155 156 159 162 164 166 168 170 171 172 174 176 177 178 180 181 184 186 187 191 193 194 196 197 202 206 210 211 212 213 214 218 220 222 223 224 225 226 227 228 230 232 233 234 235 236 237 238 239 240 241 242 246 248 249 251 252 253 254 255 256 258 260 264 265 266 267 268 269 270 272 275 276 284 285" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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245 <has_line line=" fragments : 72 91 99 100 105 109 116 119 120 121 122 124 127 128 131 132 133 134 136 139 146 147 148 149 150 151 152 156 158 159 160 161 162 163 164 171 174 175 176 177 178 182 183 192 193 201" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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246 <has_line line=" fragments : 216 225 229 245 247 249 254 255 261 262 263 264 265 267 269 271 272 273 276 279 280 282 284 285 287 290 293 294 295 299 301 302 303 305 307 310 311 313 314 315 316 317 318 321 322 323 324 325 327 328 330 333 336 337 339 341 342 343 345 346 347 349 350 353 354 355 356 357 358 359 360 361 363 365 367 369 371 372 373 374 375 376 377 378 380 381 383 385 386 387 389 390 391 393 394 396 397 399 400 401 403 405 407 408 409 410 413 415 416 417 418 419 420 421 422 423 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 441 442 443 447 448 449 450 451 452 453 455 456 457 458 460 461 464 465 466 467 469 470 471 472 473 474 475 476 477 478 479 481 482 483 484 485 486 487 489 491 492 493 494 495 497 498 499 500 501 502 503 505 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 595 596 597 598 599 600 601 602 603 604 605 606 607 608 610 611 612 613 614 615 616 617 618 619 620 621 623 624 625 626 627 628 629 630 631 633 634 635 636 638 639 640 641 642 643 644 645 646 647 649 650 651 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 724 725 726 727 729 730 731 732 733 736 737 738 739 740 741 742 746 747 748 749 750 751 752 753 754 755 757" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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247 <has_line line=" fragments : 61 70 71 72 77 81 82 83 84 85 87 88 95 97 98 99 104 105 109 110 112 115 116 118 120 122 124 125 126 127 129 130 133 136 140 141 142 143 145 150 151 153 154 155 156 157 158 163 164 168 169 170 171 172 173 174 176 177 178 181 182 183 184 185 186 187 189 190 191 194 196 197 199 200 201 206 213 214 215" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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248 <has_line line=" fragments : 112 121 133 134 135 136 137 139 140 141 142 143 145 149 151 152 153 154 155 156 158 161 163 164 166 169 170 172 173 174 175 176 177 178 180 181 184 185 186 187 188 189 191 192 193 194 195 197 199 200 201 202 203 204 205 206 207 208 209 210 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 238 240 242 243 244 245 246 247 248 250 251 252 253 254 255 256 257 258 260 261 262 263 264 265 266 268 270 271 272 273 274 276 277 278 280 282 283 284 285 286 287 288 289 290 291 293 294 295 296 297 298 299 300 301 302 303 304 306 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 325 326 327 328 330 331 332 333 334 335 336 338 339 340 341 342 343 344 345 346 348 349 350 351 352 353 354 356 357 358 359 360 361 362 365 366 367 368 369 370 374 376 377 384" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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249 <has_line line=" fragments : 115 116 119 120 127 135 136 140 143 148 153 159 162 163 164 166 168 171 172 174 175 177 180 181 184 189 190 191 194 195 199 200 201 202 206 208 209 211 213 214 217 218 221 222 223 224 225 226 227 228 230 232 233 234 235 236 238 239 240 242 243 244 245 246 247 248 249 250 251 252 254 255 256 258 259 260 261 263 264 265 266 268 272 273 274 275 276 278 280 282 286 287 288 289 291 292 293 294 296 297 298 299 300 301 302 303 304 308 309 310 312 314 315 316 317 318 320 322 326 328 330 331 332 333 334 337 338 340 341 342 343 344 345 346 347 348 352 353 354 358 359 360 361 362 367 375 376" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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250 <has_line line=" fragments : 86 90 91 94 99 100 101 106 111 112 113 114 116 126 128 129 130 131 134 136 138 139 140 141 142 143 144 146 152 154 155 156 157 158 168 170 172 173" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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251 <has_line line=" fragments : 219 221 223 225 226 227 229 230 231 233 234 242 243 249 250 251 253 255 265 269 270 271 275 276 279 280 285 286 287 289 291 292 297 301 303 305 307 308 312 313 315 316 318 319 329 332 333 334 344 345 346 347 348 349 357 360 361 362 363 365 366 372 373 376 377 378 385 386 387 388 389 390 394 395 397 398 399 400 401 403 404 408 409 411 412 414 418 419 427 438 439 440 441 442 443 444 445 447 448 454 455 456 457 458 464 466 467 469 478 479 480 482 483 484 486 487 494 495 496 498 501 502 504 505 506 508 509 511 512 513 514 515 516 518 524 525 526 529 531 534 536 537 538 539 540 542 543 546 550 551 552 553 554 555 559 561 564 567 570 571 572 581 582 584 585 586 591 592 593 596 597 598 601 602 604 606 607 609 611 612 613 614 615 617 618 619 621 622 623 624 625 626 627 628 632 636 638 639 640 641 642 643 644 645 646 648 649 650 651 652 653 654 655 656 657 658 659 661 663 665 666 667 669 670 671 672 673 674 675 676 677 678 679 680 682 684 685 686 688 689 690 691 692 694 695 696 698 699 700 701 702 703 704 706 708 709 710 712 713 714 716 718 719 720 722 724 725 726 727 728 729 730 731 732 733 735 736 737 739 740 741 742 743 744 745 747 748 750 751 752 753 754 755 756 758 760 765 766 768 769 770 771 773 774 775 776 777 778 780 784 786 787 788 796" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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252 <has_line line=" fragments : 230 233 241 243 255 260 261 266 267 269 285 295 301 309 310 318 321 326 327 332 339 345 362 371 372 373 375 377 395 400 406 408 411 412 416 418 424 425 439 440 446 449 452 457 459 468 473 474 482 486 489 490 491 494 499 500 501 503 506 507 508 509 510 511 514 516 519 522 523 525 538 539 541 543 545 546 551 552 556 557 560 564 565 568 570 572 573 580 582 584 585 586 588 590 592 600 602 604 606 607 608 609 612 615 618 623 624 628 636 637 638 639 641 642 643 647 649 650 652 655 659 663 670 671 672 673 674 679 680 682 683 684 685 686 688 690 691 692 693 696 699 700 701 702 705 706 707 709 711 712 714 715 716 717 718 723 724 726 728 729 730 731 732 733 738 742" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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253 <has_line line=" fragments : 75 81 89 91 93 95 97 99 105 106 107 109 110 111 113 115 119 121 123 125 127 129 133 135 136 137 139 141 149 151 153 155 156 157 158 159 161 163 164 165 166 167 168 169 171 173 175 177 179 180 181 183 185 189 191 193 194 195 196 197 198 203 205 206 207 209 211 212 218 219 221 222 223 225 227 229 238 239 240 241" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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254 <has_line line=" fragments : 69 72 75 80 81 83 86 89 91 93 94 95 96 97 98 99 100 103 104 105 107 109 110 111 113 114 115 116 117 118 119 121 122 123 124 125 127 128 129 131 132 133 134 135 136 137 138 139 140 141 142 143 145 146 147 149 150 151 152 153 154 155 157 158 159 160 161 163 164 165 166 167 168 169 170 171 173 175 177 178 179 180 181 182 183 185 187 189 191 192 193 194 195 196 197 198 199 201 202 203 204 205 206 207 208 209 211 212 213 214 217 218 219 221 222 223 224 225 227 229 230 231 237 239 240 241 247" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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255 <has_line line=" fragments : 77 79 81 82 83 85 88 89 91 92 93 95 96 97 99 101 103 105 106 107 108 109 110 111 113 114 115 117 118 119 121 125 127 129 131 133 135 137 138 139 140 141 142 143 145 147 148 149 153 154 155 156 159 161 163 165 167 169 171 172 173 174 175 177 178 179 181 183 184 185 186 187 191 193 195 196 197 198 199 200 201 203 205 209 211 212 213 214 215 219 221 222 224 225 226 227 228 229 236 239 240 241 243 248 256 257 258" />
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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256 </xml>
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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257
c68c94865667 planemo upload commit 09540e3a13b630b078a35afd3e129bc18c9953f0
workflow4metabolomics
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258 </macros>