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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <tool id="Decharger" name="Decharger" version="2.0.0">
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3 <description>Decharges and merges different feature charge variants of the same peptide.</description>
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4 <macros>
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5 <token name="@EXECUTABLE@">Decharger</token>
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6 <import>macros.xml</import>
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7 </macros>
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8 <expand macro="stdio"/>
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9 <expand macro="requirements"/>
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10 <command>Decharger
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11
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12 #if $param_in:
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13 -in $param_in
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14 #end if
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15 #if $param_out_cm:
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16 -out_cm $param_out_cm
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17 #end if
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18 #if $param_out_fm:
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19 -out_fm $param_out_fm
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20 #end if
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21 #if $param_outpairs:
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22 -outpairs $param_outpairs
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23 #end if
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24 -threads \${GALAXY_SLOTS:-24}
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25 #if $param_algorithm_FeatureDeconvolution_charge_min:
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26 -algorithm:FeatureDeconvolution:charge_min $param_algorithm_FeatureDeconvolution_charge_min
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27 #end if
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28 #if $param_algorithm_FeatureDeconvolution_charge_max:
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29 -algorithm:FeatureDeconvolution:charge_max $param_algorithm_FeatureDeconvolution_charge_max
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30 #end if
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31 #if $param_algorithm_FeatureDeconvolution_charge_span_max:
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32 -algorithm:FeatureDeconvolution:charge_span_max $param_algorithm_FeatureDeconvolution_charge_span_max
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33 #end if
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34 #if $param_algorithm_FeatureDeconvolution_q_try:
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35 -algorithm:FeatureDeconvolution:q_try
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36 #if " " in str($param_algorithm_FeatureDeconvolution_q_try):
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37 "$param_algorithm_FeatureDeconvolution_q_try"
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38 #else
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39 $param_algorithm_FeatureDeconvolution_q_try
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40 #end if
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41 #end if
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42 #if $param_algorithm_FeatureDeconvolution_retention_max_diff:
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43 -algorithm:FeatureDeconvolution:retention_max_diff $param_algorithm_FeatureDeconvolution_retention_max_diff
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44 #end if
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45 #if $param_algorithm_FeatureDeconvolution_retention_max_diff_local:
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46 -algorithm:FeatureDeconvolution:retention_max_diff_local $param_algorithm_FeatureDeconvolution_retention_max_diff_local
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47 #end if
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48 #if $param_algorithm_FeatureDeconvolution_mass_max_diff:
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49 -algorithm:FeatureDeconvolution:mass_max_diff $param_algorithm_FeatureDeconvolution_mass_max_diff
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50 #end if
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51
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52 #if $rep_param_algorithm_FeatureDeconvolution_potential_adducts:
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53 -algorithm:FeatureDeconvolution:potential_adducts
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54 #for token in $rep_param_algorithm_FeatureDeconvolution_potential_adducts:
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55 #if " " in str(token):
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56 "$token.param_algorithm_FeatureDeconvolution_potential_adducts"
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57 #else
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58 $token.param_algorithm_FeatureDeconvolution_potential_adducts
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59 #end if
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60 #end for
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61 #end if
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62 #if $param_algorithm_FeatureDeconvolution_max_neutrals:
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63 -algorithm:FeatureDeconvolution:max_neutrals $param_algorithm_FeatureDeconvolution_max_neutrals
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64 #end if
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65 #if $param_algorithm_FeatureDeconvolution_max_minority_bound:
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66 -algorithm:FeatureDeconvolution:max_minority_bound $param_algorithm_FeatureDeconvolution_max_minority_bound
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67 #end if
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68 #if $param_algorithm_FeatureDeconvolution_min_rt_overlap:
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69 -algorithm:FeatureDeconvolution:min_rt_overlap $param_algorithm_FeatureDeconvolution_min_rt_overlap
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70 #end if
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71 #if $param_algorithm_FeatureDeconvolution_intensity_filter:
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72 -algorithm:FeatureDeconvolution:intensity_filter
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73 #end if
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74 #if $adv_opts.adv_opts_selector=='advanced':
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75 #if $adv_opts.param_force:
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76 -force
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77 #end if
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78 #if $adv_opts.param_algorithm_FeatureDeconvolution_default_map_label:
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79 -algorithm:FeatureDeconvolution:default_map_label "$adv_opts.param_algorithm_FeatureDeconvolution_default_map_label"
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80 #end if
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81 #if $adv_opts.param_algorithm_FeatureDeconvolution_verbose_level:
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82 -algorithm:FeatureDeconvolution:verbose_level $adv_opts.param_algorithm_FeatureDeconvolution_verbose_level
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83 #end if
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84 #end if
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85 </command>
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86 <inputs>
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87 <param name="param_in" type="data" format="featurexml" optional="False" label="input file" help="(-in) "/>
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88 <param name="param_algorithm_FeatureDeconvolution_charge_min" type="integer" value="1" label="Minimal possible charge" help="(-charge_min) "/>
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89 <param name="param_algorithm_FeatureDeconvolution_charge_max" type="integer" value="10" label="Maximal possible charge" help="(-charge_max) "/>
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90 <param name="param_algorithm_FeatureDeconvolution_charge_span_max" type="integer" min="1" optional="True" value="4" label="Maximal range of charges for a single analyte, i.e" help="(-charge_span_max) observing q1=[5,6,7] implies span=3. Setting this to 1 will only find adduct variants of the same charge"/>
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91 <param name="param_algorithm_FeatureDeconvolution_q_try" type="select" optional="True" value="feature" label="Try different values of charge for each feature according to the above settings ('heuristic' [does not test all charges, just the likely ones] or 'all' ), or leave feature charge untouched ('feature')" help="(-q_try) ">
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92 <option value="feature">feature</option>
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93 <option value="heuristic">heuristic</option>
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94 <option value="all">all</option>
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95 </param>
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96 <param name="param_algorithm_FeatureDeconvolution_retention_max_diff" type="float" value="1.0" label="Maximum allowed RT difference between any two features if their relation shall be determined" help="(-retention_max_diff) "/>
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97 <param name="param_algorithm_FeatureDeconvolution_retention_max_diff_local" type="float" value="1.0" label="Maximum allowed RT difference between between two co-features, after adduct shifts have been accounted for (if you do not have any adduct shifts, this value should be equal to 'retention_max_diff', otherwise it should be smaller!)" help="(-retention_max_diff_local) "/>
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98 <param name="param_algorithm_FeatureDeconvolution_mass_max_diff" type="float" value="0.5" label="Maximum allowed mass difference [in Th] for a single feature" help="(-mass_max_diff) "/>
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99 <repeat name="rep_param_algorithm_FeatureDeconvolution_potential_adducts" min="0" max="1" title="param_algorithm_FeatureDeconvolution_potential_adducts">
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100 <param name="param_algorithm_FeatureDeconvolution_potential_adducts" type="text" size="30" value="H+:0.9" label="Adducts used to explain mass differences in format: 'Element(+)*:Probability[:RTShift[:Label]]', i.e. the number of '+' indicate the charge," help="(-potential_adducts) e.g. 'Ca++:0.5' indicates +2. Probabilites have to be in (0,1]. RTShift param is optional and indicates the expected RT shift caused by this adduct, e.g. '(2)H4H-4:1:-3' indicates a 4 deuterium label, which causes early elution by 3 seconds. As a fourth parameter you can add a label which is tagged on every feature which has this adduct. This also determines the map number in the consensus file">
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101 <sanitizer>
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102 <valid initial="string.printable">
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103 <remove value="'"/>
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104 <remove value="""/>
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105 </valid>
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106 </sanitizer>
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107 </param>
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108 </repeat>
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109 <param name="param_algorithm_FeatureDeconvolution_max_neutrals" type="integer" value="0" label="Maximal number of neutral adducts(q=0) allowed" help="(-max_neutrals) Add them in the 'potential_adducts' section!"/>
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110 <param name="param_algorithm_FeatureDeconvolution_max_minority_bound" type="integer" min="0" optional="True" value="2" label="Maximum count of the least probable adduct (according to 'potential_adducts' param) within a charge variant" help="(-max_minority_bound) E.g. setting this to 2 will not allow an adduct composition of '1(H+),3(Na+)' if Na+ is the least probable adduct"/>
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111 <param name="param_algorithm_FeatureDeconvolution_min_rt_overlap" type="float" min="0.0" max="1.0" optional="True" value="0.66" label="Minimum overlap of the convex hull' RT intersection measured against the union from two features (if CHs are given)" help="(-min_rt_overlap) "/>
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112 <param name="param_algorithm_FeatureDeconvolution_intensity_filter" type="boolean" truevalue="-algorithm:FeatureDeconvolution:intensity_filter" falsevalue="" checked="false" optional="True" label="Enable the intensity filter, which will only allow edges between two equally charged features if the intensity of the feature with less likely adducts is smaller than that of the other feature" help="(-intensity_filter) It is not used for features of different charge"/>
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113 <expand macro="advanced_options">
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114 <param name="param_force" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
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115 <param name="param_algorithm_FeatureDeconvolution_default_map_label" type="text" size="30" value="decharged features" label="Label of map in output consensus file where all features are put by default" help="(-default_map_label) ">
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116 <sanitizer>
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117 <valid initial="string.printable">
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118 <remove value="'"/>
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119 <remove value="""/>
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120 </valid>
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121 </sanitizer>
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122 </param>
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123 <param name="param_algorithm_FeatureDeconvolution_verbose_level" type="integer" min="0" max="3" optional="True" value="0" label="Amount of debug information given during processing" help="(-verbose_level) "/>
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124 </expand>
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125 </inputs>
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126 <outputs>
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127 <data name="param_out_cm" format="consensusxml"/>
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128 <data name="param_out_fm" format="featurexml"/>
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129 <data name="param_outpairs" format="consensusxml"/>
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130 </outputs>
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131 <help>**What it does**
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132
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133 Decharges and merges different feature charge variants of the same peptide.
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134
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135
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136 For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_Decharger.html</help>
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137 <expand macro="references"/>
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138 </tool>
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