Mercurial > repos > recetox > recetox_aplcms_compute_clusters

annotate macros.xml @ 6:8a3eb16d419c draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 0873c036d734782d2647b0eea84cd1a0658f5e58
author recetox
date Wed, 19 Jul 2023 00:24:58 +0000
parents 86e52cd983ca
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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1 <macros>
6
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2 <token name="@TOOL_VERSION@">0.12.0</token>
0
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3 <xml name="requirements">
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4 <requirements>
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5 <requirement type="package" version="@TOOL_VERSION@">r-recetox-aplcms</requirement>
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6 <requirement type="package" version="2.5.2">pymzml</requirement>
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7 </requirements>
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8 </xml>
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9
5
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10 <xml name="annotation">
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11 <edam_topics>
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12 <edam_topic>topic_3172</edam_topic>
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13 <edam_topic>topic_0091</edam_topic>
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14 <edam_topic>topic_3520</edam_topic>
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15 </edam_topics>
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16 <xrefs>
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17 <xref type="bio.tools">recetox-aplcms</xref>
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18 </xrefs>
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19 </xml>
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20
0
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21 <xml name="creator">
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22 <creator>
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23 <person
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24 givenName="Maksym"
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25 familyName="Skoryk"
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26 url="https://github.com/maximskorik"
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27 identifier="0000-0003-2056-8018" />
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28 <person
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29 givenName="Matej"
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30 familyName="Troják"
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31 url="https://github.com/xtrojak"
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32 identifier="0000-0003-0841-2707" />
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33 <person
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34 givenName="Martin"
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35 familyName="Čech"
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36 url="https://github.com/martenson"
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37 identifier="0000-0002-9318-1781" />
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38 <person
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39 givenName="Jiří"
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40 familyName="Novotný"
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41 url="https://github.com/xtracko"
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42 identifier="0000-0001-5449-3523" />
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43 <person
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44 givenName="Helge"
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45 familyName="Hecht"
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46 url="https://github.com/hechth"
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47 identifier="0000-0001-6744-996X" />
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48 <organization
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49 url="https://www.recetox.muni.cz/"
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50 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
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51 name="RECETOX MUNI"/>
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52 </creator>
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53 </xml>
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54
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55 <xml name="remove_noise_params">
6
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56 <param name="min_pres" type="float" value="0.5" label="Minimal signal presence [fraction of scans]" min="0.0" max="1.0"
0
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57 help="The minimum proportion of presence in the time period for a series of signals grouped by m/z to be considered a peak." />
1
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58 <param name="min_run" type="float" value="12" label="Minimal elution time [unit corresponds to the retention time]"
0
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59 help="The minimum length of elution time for a series of signals grouped by m/z to be considered a peak." />
1
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60 <param name="mz_tol" type="float" value="10" label="m/z tolerance [ppm]"
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61 help="The m/z tolerance level for the grouping of data points. This value is expressed as the fraction of the m/z value.
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62 This value, multiplied by the m/z value, becomes the cutoff level.
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63 The recommended value is the machine's nominal accuracy level (e.g. for FTMS, it is 10)." />
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64 <param name="baseline_correct" type="float" value="0" label="Baseline correction [unit of signal intensity]"
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65 help="After grouping the observations, the highest intensity in each group is found. If the highest is lower than this value, the entire group will be deleted." />
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66 <param name="intensity_weighted" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="Weight intensity"
0
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67 help="Whether to weight the local density by signal intensities in initial peak detection." />
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68 </xml>
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69
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70 <xml name="generate_feature_table_params">
1
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71 <param name="BIC_factor" type="float" value="2.0" label="BIC factor"
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72 help="A factor influencing Bayesian information criterion (BIC) in estimation of RT peak shape.
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73 If the value is larger than 1, models with more peaks are penalized more." />
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74 <section name="advanced" title="Advanced" expanded="false">
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75 <param name="component_eliminate" type="float" value="0.01" label="Component eliminate"
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76 help="In fitting mixture of bi-Gaussian model of an EIC, when a component accounts for a proportion of intensities less than this value, the component will be ignored." />
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77 <section name="shape_model" title="Shape model deviations" expanded="true">
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78 <param name="sigma_ratio_lim_min" type="float" optional="true" label="Minimal sigma ratio"
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79 help="The lower limit of the ratio range between the left-standard deviation and the right-standard deviation of the bi-Gaussian function to fit the data." />
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80 <param name="sigma_ratio_lim_max" type="float" optional="true" label="Maximal sigma ratio"
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81 help="The upper limit of the ratio range between the left-standard deviation and the right-standard deviation of the bi-Gaussian function to fit the data." />
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82 </section>
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83 <conditional name="sd_cut">
6
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84 <param name="sd_cut_bounds" type="boolean" checked="true" truevalue="TRUE" falsevalue="FALSE" label="Standard deviations boundaries."
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85 help="Limit the standard deviations by setting boundaries." />
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86 <when value="TRUE">
1
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87 <param name="sd_cut_min" type="float" value="0.01" label="Minimal standard deviation"
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88 help="The minimum standard deviation - features with a standard deviation lower than this number are eliminated." />
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89 <param name="sd_cut_max" type="float" value="500" label="Maximal standard deviation"
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90 help="The maximum standard deviation - features with a standard deviation greater than this number are eliminated." />
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91 </when>
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92 </conditional>
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93 <conditional name="peak_estim">
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94 <param name="peak_estim_method" type="select" display="radio" label="Peak estimation method"
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95 help="The estimation method for parameters of the bi-Gaussian peak model. Two possible algorithms: moment and EM (expectation maximization).">
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96 <option value="moment">Moment</option>
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97 <option value="EM" selected="true">EM</option>
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98 </param>
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99 <when value="moment">
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100 <param name="moment_power" type="float" value="1" label="Moment power"
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101 help="The power parameter for data transformation when fitting the bi-Gaussian mixture model in an EIC." />
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102 </when>
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103 </conditional>
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104 </section>
0
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105 </xml>
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106
2
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107 <xml name="tolerances">
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108 <param name="mz_tol_relative_ppm" type="float" value="10" label="Relative m/z tolerance [ppm]"
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109 help="Relative m/z tolerance to use for grouping features." />
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110 <param name="rt_tol" type="float" value="5" label="Retention time tolerance [unit corresponds to the retention time]"
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111 help="Retention time tolerance to use for grouping features." />
0
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112 </xml>
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113
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114 <xml name="recover_weaker_params">
1
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115 <param name="mz_tol" type="float" value="10" label="m/z tolerance [ppm]"
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116 help="The m/z tolerance level for the grouping of data points. This value is expressed as the fraction of the m/z value.
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117 This value, multiplied by the m/z value, becomes the cutoff level.
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118 The recommended value is the machine's nominal accuracy level (e.g. for FTMS, it is 10)." />
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119 <param name="recover_mz_range" type="float" optional="true" label="Range for m/z recovery [ppm]"
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120
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121 help="The m/z around the feature m/z to search for observations. If not given, 1.5 times the m/z tolerance
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122 in the aligned object will be used." />
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123 <param name="recover_rt_range" type="float" optional="true" label="Range for rt recovery [unit of retention time]"
0
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124 help="The retention time around the feature retention time to search for observations.
1
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125 If not given, 0.5 times the retention time tolerance in the aligned object will be used." />
0
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126 <param name="use_observed_range" type="boolean" checked="true" truevalue="TRUE" falsevalue="FALSE"
1
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127 label="Use observed rt range" help="Use the minimal and maximal rt values per feature." />
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128 <param name="recover_min_count" type="integer" value="3" label="Minimal count to recover"
0
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129 help="The minimum number of raw data points to be considered as a true feature." />
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130 <param name="intensity_weighted" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE"
1
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131 label="Weight intensity" help="Whether to weight the local density by signal intensities in initial peak detection." />
0
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132 </xml>
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133
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134 <xml name="bandwidth_params">
1
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135 <param name="bandwidth" type="float" value="0.5" label="Bandwidth factor" min="0" max="1"
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136 help="Parameter used to scale down the overall range of retention times (the bandwidth) assumed in the kernel smoother
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137 used for peak identification. The value is between zero and one. The minimal and maximal bandwidth can be limited by explicit values." />
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138 <param name="min_bandwidth" type="float" optional="true" label="Minimal bandwidth [unit corresponds to the retention time]"
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139 help="The lower limit on the resulting bandwidth. If not given, it is estimated based on the overall range of retention times in the profile." />
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140 <param name="max_bandwidth" type="float" optional="true" label="Maximal bandwidth [unit corresponds to the retention time]"
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141 help="The upper limit on the resulting bandwidth. If not given, it is estimated based on the overall range of retention times in the profile" />
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142
0
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143 </xml>
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144
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145 <xml name="citations">
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146 <citations>
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147 <citation type="doi">10.1093/bioinformatics/btp291</citation>
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148 <citation type="doi">10.1186/1471-2105-11-559</citation>
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149 <citation type="doi">10.1021/pr301053d</citation>
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150 <citation type="doi">10.1093/bioinformatics/btu430</citation>
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151 <citation type="doi">10.1038/s41598-020-70850-0</citation>
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152 <yield />
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153 </citations>
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154 </xml>
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155 </macros>