annotate waveica.xml @ 6:cf3f2f964d80 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
author recetox
date Thu, 29 Sep 2022 15:20:18 +0000
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6
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1 <tool id="waveica" name="WaveICA" version="@TOOL_VERSION@+galaxy2" python_template_version="3.5">
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2 <description>removal of batch effects for untargeted metabolomics data</description>
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3 <macros>
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4 <import>macros.xml</import>
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5 </macros>
5
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6 <expand macro="creator"/>
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7
0
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8 <requirements>
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9 <requirement type="package" version="@TOOL_VERSION@">r-recetox-waveica</requirement>
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10 <requirement type="package" version="8.0.0">r-arrow</requirement>
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11 </requirements>
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12 <command detect_errors="aggressive"><![CDATA[
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13 Rscript
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14 -e 'source("${__tool_directory__}/waveica_wrapper.R")'
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15
4
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16 #if $batch_correction.mode == "batchwise":
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17 -e 'normalized_data <- waveica(
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18 file = "$input_num.data",
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19 #if $input_num.input_choice == "2":
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20 metadata = "$input_num.input_metadata.metadata",
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21 ext = "$input_num.data.ext,$input_num.input_metadata.metadata.ext",
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22 #else:
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23 ext = "$input_num.data.ext",
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24 #end if
2
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25 wavelet_filter = "$wf.wavelet_filter",
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26 wavelet_length = "$wf.wavelet_length",
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27 k = $k,
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28 t = $batch_correction.t,
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29 t2 = $batch_correction.t2,
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30 alpha = $alpha,
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31 exclude_blanks = $exclude_blanks
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32 )'
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33 #else if $batch_correction.mode == "single_batch":
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34 -e 'normalized_data <- waveica_singlebatch(
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35 file = "$input_num.data",
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36 #if $input_num.input_choice == "2":
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37 metadata = "$input_num.input_metadata.metadata",
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38 ext = "$input_num.data.ext,$input_num.input_metadata.metadata.ext",
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39 #else:
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40 ext = "$input_num.data.ext",
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41 #end if
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42 wavelet_filter = "$wf.wavelet_filter",
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43 wavelet_length = "$wf.wavelet_length",
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44 k = $k,
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45 alpha = $alpha,
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46 cutoff = $batch_correction.cutoff,
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47 exclude_blanks = $exclude_blanks
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48 )'
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49 #end if
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50
6
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51 -e 'store_data(normalized_data, "$normalized_data", "$input_num.data.ext")'
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52 ]]></command>
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53
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54 <inputs>
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55 <conditional name="input_num">
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56 <param name="input_choice" type="select" label="Choose input files:">
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57 <option value="1" selected="true">1</option>
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58 <option value="2">2</option>
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59 </param>
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60 <when value="1">
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61 <expand macro="input_data"/>
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62 </when>
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63 <when value="2">
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64 <section name="input_metadata" title="Input metadata table" expanded="true">
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65 <param name="metadata" label="Input metadata" type="data" format="csv,tsv,parquet" help="" />
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66 </section>
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67 <expand macro="input_data"/>
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68 </when>
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69 </conditional>
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70 <expand macro="general_parameters"/>
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71 <expand macro="wf"/>
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72 <conditional name="batch_correction">
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73 <param name="mode" type="select" label="Batch correction mode" help="'multiple batches' takes into account
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74 inter- and intrabatch intensity drift; 'single batch' relies only on the injection order of the samples and
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75 requires no batch information [2]">
4
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76 <option value="batchwise" selected="true">Multiple batches</option>
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77 <option value="single_batch">Single batch (or no batch information)</option>
2
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78 </param>
4
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79 <when value="batchwise">
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80 <expand macro="batchwise_parameters"/>
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81 </when>
4
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82 <when value="single_batch">
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83 <expand macro="singlebatch_parameters"/>
2
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84 </when>
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85 </conditional>
5
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86 <expand macro="exclude_blanks"/>
0
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87 </inputs>
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88
5
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89 <expand macro="outputs"/>
0
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90
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91 <tests>
6
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92 <test><!-- TEST 1 -->
5
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93 <param name="data" value="input_data.csv" ftype="csv"/>
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94 <param name="mode" value="batchwise"/>
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95 <param name="wavelet_filter" value="d"/>
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96 <param name="filter_length" value="2"/>
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97 <param name="k" value="20"/>
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98 <param name="t" value="0.05"/>
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99 <param name="t2" value="0.05"/>
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100 <param name="alpha" value="0"/>
6
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101 <output name="normalized_data" file="normalized_data.csv"/>
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102 </test>
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103 <test><!-- TEST 2 -->
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104 <param name="data" value="input_data.tsv" ftype="tsv"/>
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105 <param name="mode" value="batchwise"/>
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106 <param name="wavelet_filter" value="d"/>
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107 <param name="filter_length" value="2"/>
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108 <param name="k" value="20"/>
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109 <param name="t" value="0.05"/>
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110 <param name="t2" value="0.05"/>
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111 <param name="alpha" value="0"/>
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112 <output name="normalized_data" file="normalized_data.tsv"/>
2
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113 </test>
6
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114 <test><!-- TEST 3 -->
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115 <param name="data" value="input_data.parquet" ftype="parquet"/>
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116 <param name="mode" value="batchwise"/>
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117 <param name="wavelet_filter" value="d"/>
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118 <param name="filter_length" value="2"/>
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119 <param name="k" value="20"/>
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120 <param name="t" value="0.05"/>
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121 <param name="t2" value="0.05"/>
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122 <param name="alpha" value="0"/>
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123 <output name="normalized_data" file="normalized_data.parquet"/>
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124 </test>
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125 <test><!-- TEST 4 -->
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126 <param name="input_choice" value="2"/>
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127 <param name="data" value="feature_table.csv" ftype="csv"/>
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128 <param name="metadata" value="metadata.csv" ftype="csv"/>
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129 <param name="mode" value="batchwise"/>
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130 <param name="wavelet_filter" value="d"/>
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131 <param name="filter_length" value="2"/>
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132 <param name="k" value="20"/>
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133 <param name="t" value="0.05"/>
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134 <param name="t2" value="0.05"/>
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135 <param name="alpha" value="0"/>
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136 <output name="normalized_data" file="normalized_data.csv"/>
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137 </test>
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138 <test><!-- TEST 5 -->
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139 <param name="input_choice" value="2"/>
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140 <param name="data" value="feature_table.tsv" ftype="tsv"/>
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141 <param name="metadata" value="metadata.tsv" ftype="tsv"/>
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142 <param name="mode" value="batchwise"/>
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143 <param name="wavelet_filter" value="d"/>
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144 <param name="filter_length" value="2"/>
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145 <param name="k" value="20"/>
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146 <param name="t" value="0.05"/>
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147 <param name="t2" value="0.05"/>
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148 <param name="alpha" value="0"/>
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149 <output name="normalized_data" file="normalized_data.tsv"/>
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150 </test>
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151 <test><!-- TEST 6 -->
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152 <param name="input_choice" value="2"/>
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153 <param name="data" value="feature_table.parquet" ftype="parquet"/>
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154 <param name="metadata" value="metadata.csv" ftype="csv"/>
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155 <param name="mode" value="batchwise"/>
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156 <param name="wavelet_filter" value="d"/>
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157 <param name="filter_length" value="2"/>
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158 <param name="k" value="20"/>
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159 <param name="t" value="0.05"/>
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160 <param name="t2" value="0.05"/>
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161 <param name="alpha" value="0"/>
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162 <output name="normalized_data" file="normalized_data.parquet" compare="sim_size" delta="200"/>
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163 </test>
5
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164 <!-- The following test has different results on three platform I've tried -->
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165 <!-- <test>
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166 <param name="data" value="input_data_nobatch.csv" ftype="csv"/>
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167 <param name="mode" value="single_batch"/>
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168 <param name="wavelet_filter" value="d"/>
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169 <param name="filter_length" value="2"/>
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170 <param name="k" value="20"/>
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171 <param name="alpha" value="0"/>
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172 <param name="cutoff" value="0"/>
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173 <output name="normalized_data" file="normalized_data_nobatch.tsv"/>
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174 </test> -->
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175 <test expect_failure="true">
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176 <param name="data" value="na_data.csv" ftype="csv"/>
4
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177 </test>
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178 <test expect_failure="true">
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179 <param name="data" value="incomplete_metadata_data.csv" ftype="csv"/>
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180 </test>
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181 </tests>
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182
5
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183 <help>
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184 <![CDATA[
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185 @HELP@
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186 ]]>
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187 </help>
0
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188
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189 <citations>
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190 <citation type="doi">10.1016/j.aca.2019.02.010</citation>
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191 <citation type="doi">10.1007/s11306-021-01839-7</citation>
0
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192 </citations>
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193
5
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194 </tool>