annotate SpectraMerger.xml @ 4:6ead64a594bd draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/openms commit 7a5239910fda9ed90cca286a38855703b40b1b56-dirty
author bgruening
date Wed, 27 Jan 2016 10:06:49 -0500
parents 3d84209d3178
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4
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1 <?xml version="1.0" encoding="UTF-8"?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
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3 <!--Proposed Tool Section: [Signal processing and preprocessing]-->
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4 <tool id="SpectraMerger" name="SpectraMerger" version="2.0.0">
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5 <description>Merges spectra (each MS level separately), increasing S/N ratios.</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">SpectraMerger</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="references"/>
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11 <expand macro="stdio"/>
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12 <expand macro="requirements"/>
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13 <command>SpectraMerger
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14
4
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15 #if $param_in:
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16 -in $param_in
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17 #end if
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18 #if $param_out:
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19 -out $param_out
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20 #end if
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21 #if $param_merging_method:
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22 -merging_method
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23 #if &quot; &quot; in str($param_merging_method):
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24 &quot;$param_merging_method&quot;
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25 #else
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26 $param_merging_method
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27 #end if
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28 #end if
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29 -threads \${GALAXY_SLOTS:-24}
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30 #if $param_algorithm_average_gaussian_spectrum_type:
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31 -algorithm:average_gaussian:spectrum_type
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32 #if &quot; &quot; in str($param_algorithm_average_gaussian_spectrum_type):
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33 &quot;$param_algorithm_average_gaussian_spectrum_type&quot;
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34 #else
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35 $param_algorithm_average_gaussian_spectrum_type
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36 #end if
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37 #end if
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38 #if $param_algorithm_average_gaussian_ms_level:
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39 -algorithm:average_gaussian:ms_level $param_algorithm_average_gaussian_ms_level
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40 #end if
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41 #if $param_algorithm_average_gaussian_rt_FWHM:
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42 -algorithm:average_gaussian:rt_FWHM $param_algorithm_average_gaussian_rt_FWHM
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43 #end if
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44 #if $param_algorithm_average_tophat_spectrum_type:
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45 -algorithm:average_tophat:spectrum_type
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46 #if &quot; &quot; in str($param_algorithm_average_tophat_spectrum_type):
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47 &quot;$param_algorithm_average_tophat_spectrum_type&quot;
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48 #else
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49 $param_algorithm_average_tophat_spectrum_type
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50 #end if
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51 #end if
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52 #if $param_algorithm_average_tophat_ms_level:
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53 -algorithm:average_tophat:ms_level $param_algorithm_average_tophat_ms_level
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54 #end if
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55 #if $param_algorithm_average_tophat_rt_range:
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56 -algorithm:average_tophat:rt_range $param_algorithm_average_tophat_rt_range
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57 #end if
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58 #if $param_algorithm_average_tophat_rt_unit:
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59 -algorithm:average_tophat:rt_unit
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60 #if &quot; &quot; in str($param_algorithm_average_tophat_rt_unit):
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61 &quot;$param_algorithm_average_tophat_rt_unit&quot;
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62 #else
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63 $param_algorithm_average_tophat_rt_unit
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64 #end if
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65 #end if
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66
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67 #if $rep_param_algorithm_block_method_ms_levels:
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68 -algorithm:block_method:ms_levels
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69 #for token in $rep_param_algorithm_block_method_ms_levels:
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70 #if &quot; &quot; in str(token):
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71 &quot;$token.param_algorithm_block_method_ms_levels&quot;
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72 #else
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73 $token.param_algorithm_block_method_ms_levels
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74 #end if
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75 #end for
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76 #end if
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77 #if $param_algorithm_block_method_rt_block_size:
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78 -algorithm:block_method:rt_block_size $param_algorithm_block_method_rt_block_size
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79 #end if
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80 #if $param_algorithm_block_method_rt_max_length:
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81 -algorithm:block_method:rt_max_length $param_algorithm_block_method_rt_max_length
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82 #end if
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83 #if $param_algorithm_precursor_method_mz_tolerance:
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84 -algorithm:precursor_method:mz_tolerance $param_algorithm_precursor_method_mz_tolerance
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85 #end if
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86 #if $param_algorithm_precursor_method_rt_tolerance:
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87 -algorithm:precursor_method:rt_tolerance $param_algorithm_precursor_method_rt_tolerance
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88 #end if
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89 #if $adv_opts.adv_opts_selector=='advanced':
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90 #if $adv_opts.param_force:
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91 -force
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92 #end if
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93 #if $adv_opts.param_algorithm_mz_binning_width:
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94 -algorithm:mz_binning_width $adv_opts.param_algorithm_mz_binning_width
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95 #end if
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96 #if $adv_opts.param_algorithm_mz_binning_width_unit:
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97 -algorithm:mz_binning_width_unit
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98 #if &quot; &quot; in str($adv_opts.param_algorithm_mz_binning_width_unit):
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99 &quot;$adv_opts.param_algorithm_mz_binning_width_unit&quot;
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100 #else
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101 $adv_opts.param_algorithm_mz_binning_width_unit
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102 #end if
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103 #end if
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104 #if $adv_opts.param_algorithm_sort_blocks:
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105 -algorithm:sort_blocks
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106 #if &quot; &quot; in str($adv_opts.param_algorithm_sort_blocks):
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107 &quot;$adv_opts.param_algorithm_sort_blocks&quot;
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108 #else
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109 $adv_opts.param_algorithm_sort_blocks
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110 #end if
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111 #end if
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112 #if $adv_opts.param_algorithm_average_gaussian_cutoff:
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113 -algorithm:average_gaussian:cutoff $adv_opts.param_algorithm_average_gaussian_cutoff
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114 #end if
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115 #end if
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116 </command>
4
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117 <inputs>
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118 <param format="mzml" help="(-in) " label="Input mzML file" name="param_in" optional="False" type="data"/>
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119 <param help="(-merging_method) " label="Method of merging which should be used" name="param_merging_method" optional="True" type="select" value="average_gaussian">
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120 <option value="average_gaussian">average_gaussian</option>
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121 <option value="average_tophat">average_tophat</option>
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122 <option value="precursor_method">precursor_method</option>
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123 <option value="block_method">block_method</option>
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124 </param>
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125 <param help="(-spectrum_type) " label="Spectrum type of the MS level to be averaged" name="param_algorithm_average_gaussian_spectrum_type" optional="True" type="select" value="automatic">
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126 <option value="profile">profile</option>
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127 <option value="centroid">centroid</option>
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128 <option value="automatic">automatic</option>
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129 </param>
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130 <param help="(-ms_level) All other spectra remain unchanged" label="Average spectra of this level" min="1" name="param_algorithm_average_gaussian_ms_level" optional="True" type="integer" value="1"/>
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131 <param help="(-rt_FWHM) " label="FWHM of Gauss curve in seconds to be averaged ove" max="1e+11" min="0.0" name="param_algorithm_average_gaussian_rt_FWHM" optional="True" type="float" value="5.0"/>
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132 <param help="(-spectrum_type) " label="Spectrum type of the MS level to be averaged" name="param_algorithm_average_tophat_spectrum_type" optional="True" type="select" value="automatic">
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133 <option value="profile">profile</option>
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134 <option value="centroid">centroid</option>
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135 <option value="automatic">automatic</option>
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136 </param>
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137 <param help="(-ms_level) All other spectra remain unchanged" label="Average spectra of this level" min="1" name="param_algorithm_average_tophat_ms_level" optional="True" type="integer" value="1"/>
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138 <param help="(-rt_range) +/-(RT range)/2 from each spectrum" label="RT range to be averaged over, i.e" max="1e+11" min="0.0" name="param_algorithm_average_tophat_rt_range" optional="True" type="float" value="5.0"/>
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139 <param help="(-rt_unit) " label="Unit for RT range" name="param_algorithm_average_tophat_rt_unit" optional="True" type="select" value="scans">
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140 <option value="scans">scans</option>
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141 <option value="seconds">seconds</option>
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142 </param>
4
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143 <repeat max="1" min="0" name="rep_param_algorithm_block_method_ms_levels" title="param_algorithm_block_method_ms_levels">
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144 <param help="(-ms_levels) All spectra with other MS levels remain untouched" label="Merge spectra of this level" min="1" name="param_algorithm_block_method_ms_levels" optional="True" size="30" type="text" value="1">
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145 <sanitizer>
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146 <valid initial="string.printable">
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147 <remove value="'"/>
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148 <remove value="&quot;"/>
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149 </valid>
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150 </sanitizer>
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151 </param>
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152 </repeat>
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153 <param help="(-rt_block_size) " label="Maximum number of scans to be summed up" min="1" name="param_algorithm_block_method_rt_block_size" optional="True" type="integer" value="5"/>
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154 <param help="(-rt_max_length) " label="Maximum RT size of the block in seconds (0.0 = no size restriction)" max="1e+11" min="0.0" name="param_algorithm_block_method_rt_max_length" optional="True" type="float" value="0.0"/>
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155 <param help="(-mz_tolerance) " label="Max m/z distance of the precursor entries of two spectra to be merged in [Da]" min="0.0" name="param_algorithm_precursor_method_mz_tolerance" optional="True" type="float" value="0.0001"/>
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156 <param help="(-rt_tolerance) " label="Max RT distance of the precursor entries of two spectra to be merged in [s]" min="0.0" name="param_algorithm_precursor_method_rt_tolerance" optional="True" type="float" value="5.0"/>
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157 <expand macro="advanced_options">
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158 <param checked="false" falsevalue="" help="(-force) " label="Overwrite tool specific checks" name="param_force" optional="True" truevalue="-force" type="boolean"/>
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159 <param help="(-mz_binning_width) Closer data points or peaks will be merged" label="minimum m/z distance for two data points (profile data) or peaks (centroided data) to be considered distinct" min="0.0" name="param_algorithm_mz_binning_width" optional="True" type="float" value="5.0"/>
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160 <param help="(-mz_binning_width_unit) " label="Unit in which the distance between two data points or peaks is given" name="param_algorithm_mz_binning_width_unit" optional="True" type="select" value="ppm">
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161 <option value="Da">Da</option>
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162 <option value="ppm">ppm</option>
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163 </param>
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164 <param help="(-sort_blocks) " label="Sort blocks by &lt;?&gt; before merging them (useful for precursor order)" name="param_algorithm_sort_blocks" optional="True" type="select" value="RT_ascending">
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165 <option value="RT_ascending">RT_ascending</option>
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166 <option value=" RT_descending"> RT_descending</option>
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167 </param>
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168 <param help="(-cutoff) The Gaussian RT profile decreases from 1 at its apex to 0 at infinity. Spectra for which the intensity of the Gaussian drops below the cutoff do not contribute to the average" label="Intensity cutoff for Gaussian" max="1.0" min="0.0" name="param_algorithm_average_gaussian_cutoff" optional="True" type="float" value="0.01"/>
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169 </expand>
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170 </inputs>
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171 <outputs>
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172 <data format="mzml" name="param_out"/>
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173 </outputs>
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174 <help>Merges spectra (each MS level separately), increasing S/N ratios.
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175
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6ead64a594bd planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/openms commit 7a5239910fda9ed90cca286a38855703b40b1b56-dirty
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177 For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_SpectraMerger.html</help>
6ead64a594bd planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/openms commit 7a5239910fda9ed90cca286a38855703b40b1b56-dirty
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178 </tool>