annotate FeatureFinderCentroided.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
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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: [Quantitation]-->
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4 <tool id="FeatureFinderCentroided" name="FeatureFinderCentroided" version="2.0.0">
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5 <description>Detects two-dimensional features in LC-MS data.</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">FeatureFinderCentroided</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>FeatureFinderCentroided
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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_seeds:
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22 -seeds $param_seeds
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23 #end if
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24 #if $param_out_mzq:
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25 -out_mzq $param_out_mzq
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26 #end if
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27 -threads \${GALAXY_SLOTS:-24}
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28 #if $param_algorithm_intensity_bins:
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29 -algorithm:intensity:bins $param_algorithm_intensity_bins
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30 #end if
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31 #if $param_algorithm_mass_trace_mz_tolerance:
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32 -algorithm:mass_trace:mz_tolerance $param_algorithm_mass_trace_mz_tolerance
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33 #end if
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34 #if $param_algorithm_mass_trace_min_spectra:
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35 -algorithm:mass_trace:min_spectra $param_algorithm_mass_trace_min_spectra
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36 #end if
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37 #if $param_algorithm_mass_trace_max_missing:
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38 -algorithm:mass_trace:max_missing $param_algorithm_mass_trace_max_missing
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39 #end if
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40 #if $param_algorithm_mass_trace_slope_bound:
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41 -algorithm:mass_trace:slope_bound $param_algorithm_mass_trace_slope_bound
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42 #end if
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43 #if $param_algorithm_isotopic_pattern_charge_low:
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44 -algorithm:isotopic_pattern:charge_low $param_algorithm_isotopic_pattern_charge_low
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45 #end if
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46 #if $param_algorithm_isotopic_pattern_charge_high:
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47 -algorithm:isotopic_pattern:charge_high $param_algorithm_isotopic_pattern_charge_high
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48 #end if
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49 #if $param_algorithm_isotopic_pattern_mz_tolerance:
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50 -algorithm:isotopic_pattern:mz_tolerance $param_algorithm_isotopic_pattern_mz_tolerance
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51 #end if
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52 #if $param_algorithm_seed_min_score:
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53 -algorithm:seed:min_score $param_algorithm_seed_min_score
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54 #end if
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55 #if $param_algorithm_feature_min_score:
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56 -algorithm:feature:min_score $param_algorithm_feature_min_score
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57 #end if
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58 #if $param_algorithm_feature_reported_mz:
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59 -algorithm:feature:reported_mz
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60 #if &quot; &quot; in str($param_algorithm_feature_reported_mz):
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61 &quot;$param_algorithm_feature_reported_mz&quot;
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62 #else
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63 $param_algorithm_feature_reported_mz
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64 #end if
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65 #end if
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66 #if $param_algorithm_user_seed_rt_tolerance:
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67 -algorithm:user-seed:rt_tolerance $param_algorithm_user_seed_rt_tolerance
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68 #end if
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69 #if $param_algorithm_user_seed_mz_tolerance:
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70 -algorithm:user-seed:mz_tolerance $param_algorithm_user_seed_mz_tolerance
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71 #end if
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72 #if $param_algorithm_user_seed_min_score:
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73 -algorithm:user-seed:min_score $param_algorithm_user_seed_min_score
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74 #end if
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75 #if $adv_opts.adv_opts_selector=='advanced':
4
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76 #if $adv_opts.param_force:
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77 -force
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78 #end if
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79 #if $adv_opts.param_algorithm_debug_pseudo_rt_shift:
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80 -algorithm:debug:pseudo_rt_shift $adv_opts.param_algorithm_debug_pseudo_rt_shift
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81 #end if
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82 #if $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage:
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83 -algorithm:isotopic_pattern:intensity_percentage $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage
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84 #end if
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85 #if $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage_optional:
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86 -algorithm:isotopic_pattern:intensity_percentage_optional $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage_optional
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87 #end if
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88 #if $adv_opts.param_algorithm_isotopic_pattern_optional_fit_improvement:
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89 -algorithm:isotopic_pattern:optional_fit_improvement $adv_opts.param_algorithm_isotopic_pattern_optional_fit_improvement
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90 #end if
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91 #if $adv_opts.param_algorithm_isotopic_pattern_mass_window_width:
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92 -algorithm:isotopic_pattern:mass_window_width $adv_opts.param_algorithm_isotopic_pattern_mass_window_width
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93 #end if
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94 #if $adv_opts.param_algorithm_isotopic_pattern_abundance_12C:
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95 -algorithm:isotopic_pattern:abundance_12C $adv_opts.param_algorithm_isotopic_pattern_abundance_12C
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96 #end if
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97 #if $adv_opts.param_algorithm_isotopic_pattern_abundance_14N:
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98 -algorithm:isotopic_pattern:abundance_14N $adv_opts.param_algorithm_isotopic_pattern_abundance_14N
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99 #end if
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100 #if $adv_opts.param_algorithm_fit_max_iterations:
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101 -algorithm:fit:max_iterations $adv_opts.param_algorithm_fit_max_iterations
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102 #end if
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103 #if $adv_opts.param_algorithm_feature_min_isotope_fit:
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104 -algorithm:feature:min_isotope_fit $adv_opts.param_algorithm_feature_min_isotope_fit
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105 #end if
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106 #if $adv_opts.param_algorithm_feature_min_trace_score:
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107 -algorithm:feature:min_trace_score $adv_opts.param_algorithm_feature_min_trace_score
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108 #end if
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109 #if $adv_opts.param_algorithm_feature_min_rt_span:
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110 -algorithm:feature:min_rt_span $adv_opts.param_algorithm_feature_min_rt_span
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111 #end if
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112 #if $adv_opts.param_algorithm_feature_max_rt_span:
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113 -algorithm:feature:max_rt_span $adv_opts.param_algorithm_feature_max_rt_span
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114 #end if
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115 #if $adv_opts.param_algorithm_feature_rt_shape:
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116 -algorithm:feature:rt_shape
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117 #if &quot; &quot; in str($adv_opts.param_algorithm_feature_rt_shape):
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118 &quot;$adv_opts.param_algorithm_feature_rt_shape&quot;
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119 #else
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120 $adv_opts.param_algorithm_feature_rt_shape
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121 #end if
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122 #end if
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123 #if $adv_opts.param_algorithm_feature_max_intersection:
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124 -algorithm:feature:max_intersection $adv_opts.param_algorithm_feature_max_intersection
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125 #end if
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126 #end if
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127 </command>
4
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128 <inputs>
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129 <param format="mzml" help="(-in) " label="input file" name="param_in" optional="False" type="data"/>
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130 <param format="xml" help="(-seeds) " label="User specified seed list" name="param_seeds" optional="True" type="data"/>
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131 <param help="(-bins) The higher this value, the more local the intensity significance score is. &lt;br&gt;This parameter should be decreased, if the algorithm is used on small regions of a map" label="Number of bins per dimension (RT and m/z)" min="1" name="param_algorithm_intensity_bins" optional="True" type="integer" value="10"/>
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132 <param help="(-mz_tolerance) &lt;br&gt;It should be larger than the m/z resolution of the instrument. &lt;br&gt;This value must be smaller than that 1/charge_high!" label="Tolerated m/z deviation of peaks belonging to the same mass trace" min="0.0" name="param_algorithm_mass_trace_mz_tolerance" optional="True" type="float" value="0.03"/>
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133 <param help="(-min_spectra) " label="Number of spectra that have to show a similar peak mass in a mass trace" min="1" name="param_algorithm_mass_trace_min_spectra" optional="True" type="integer" value="10"/>
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134 <param help="(-max_missing) &lt;br&gt;This parameter should be well below 'min_spectra'!" label="Number of consecutive spectra where a high mass deviation or missing peak is acceptable" min="0" name="param_algorithm_mass_trace_max_missing" optional="True" type="integer" value="1"/>
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135 <param help="(-slope_bound) &lt;br&gt;This parameter is important to seperate overlapping elution peaks. &lt;br&gt;It should be increased if feature elution profiles fluctuate a lot" label="The maximum slope of mass trace intensities when extending from the highest peak" min="0.0" name="param_algorithm_mass_trace_slope_bound" optional="True" type="float" value="0.1"/>
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136 <param help="(-charge_low) " label="Lowest charge to search fo" min="1" name="param_algorithm_isotopic_pattern_charge_low" optional="True" type="integer" value="1"/>
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137 <param help="(-charge_high) " label="Highest charge to search fo" min="1" name="param_algorithm_isotopic_pattern_charge_high" optional="True" type="integer" value="4"/>
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138 <param help="(-mz_tolerance) &lt;br&gt;It should be larger than the m/z resolution of the instrument. &lt;br&gt;This value must be smaller than that 1/charge_high!" label="Tolerated m/z deviation from the theoretical isotopic pattern" min="0.0" name="param_algorithm_isotopic_pattern_mz_tolerance" optional="True" type="float" value="0.03"/>
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139 <param help="(-min_score) &lt;br&gt;The seed score is the geometric mean of intensity score, mass trace score and isotope pattern score. &lt;br&gt;If your features show a large deviation from the averagene isotope distribution or from an gaussian elution profile, lower this score" label="Minimum seed score a peak has to reach to be used as seed" max="1.0" min="0.0" name="param_algorithm_seed_min_score" optional="True" type="float" value="0.8"/>
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140 <param help="(-min_score) &lt;br&gt;The feature score is the geometric mean of the average relative deviation and the correlation between the model and the observed peaks" label="Feature score threshold for a feature to be reported" max="1.0" min="0.0" name="param_algorithm_feature_min_score" optional="True" type="float" value="0.7"/>
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141 <param help="(-reported_mz) &lt;br&gt;'maximum' returns the m/z value of the highest mass trace. &lt;br&gt;'average' returns the intensity-weighted average m/z value of all contained peaks. &lt;br&gt;'monoisotopic' returns the monoisotopic m/z value derived from the fitted isotope model" label="The mass type that is reported for features" name="param_algorithm_feature_reported_mz" optional="True" type="select" value="monoisotopic">
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142 <option value="maximum">maximum</option>
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143 <option value="average">average</option>
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144 <option value="monoisotopic">monoisotopic</option>
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145 </param>
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146 <param help="(-rt_tolerance) " label="Allowed RT deviation of seeds from the user-specified seed position" min="0.0" name="param_algorithm_user_seed_rt_tolerance" optional="True" type="float" value="5.0"/>
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147 <param help="(-mz_tolerance) " label="Allowed m/z deviation of seeds from the user-specified seed position" min="0.0" name="param_algorithm_user_seed_mz_tolerance" optional="True" type="float" value="1.1"/>
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148 <param help="(-min_score) The cutoff is typically a bit lower in this case" label="Overwrites 'seed:min_score' for user-specified seeds" max="1.0" min="0.0" name="param_algorithm_user_seed_min_score" optional="True" type="float" value="0.5"/>
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149 <expand macro="advanced_options">
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150 <param checked="false" falsevalue="" help="(-force) " label="Overwrite tool specific checks" name="param_force" optional="True" truevalue="-force" type="boolean"/>
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151 <param help="(-pseudo_rt_shift) " label="Pseudo RT shift used when" min="1.0" name="param_algorithm_debug_pseudo_rt_shift" optional="True" type="float" value="500.0"/>
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152 <param help="(-intensity_percentage) " label="Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity must be present" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_intensity_percentage" optional="True" type="float" value="10.0"/>
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153 <param help="(-intensity_percentage_optional) " label="Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity can be missing" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_intensity_percentage_optional" optional="True" type="float" value="0.1"/>
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154 <param help="(-optional_fit_improvement) " label="Minimal percental improvement of isotope fit to allow leaving out an optional peak" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_optional_fit_improvement" optional="True" type="float" value="2.0"/>
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155 <param help="(-mass_window_width) " label="Window width in Dalton for precalculation of estimated isotope distributions" max="200.0" min="1.0" name="param_algorithm_isotopic_pattern_mass_window_width" optional="True" type="float" value="25.0"/>
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156 <param help="(-abundance_12C) abundance of the light carbon. Modify if labeled" label="Rel" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_abundance_12C" optional="True" type="float" value="98.93"/>
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157 <param help="(-abundance_14N) abundance of the light nitrogen. Modify if labeled" label="Rel" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_abundance_14N" optional="True" type="float" value="99.632"/>
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158 <param help="(-max_iterations) " label="Maximum number of iterations of the fit" min="1" name="param_algorithm_fit_max_iterations" optional="True" type="integer" value="500"/>
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159 <param help="(-min_isotope_fit) " label="Minimum isotope fit of the feature before model fitting" max="1.0" min="0.0" name="param_algorithm_feature_min_isotope_fit" optional="True" type="float" value="0.8"/>
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160 <param help="(-min_trace_score) &lt;br&gt;Traces below this threshold are removed after the model fitting. &lt;br&gt;This parameter is important for features that overlap in m/z dimension" label="Trace score threshold" max="1.0" min="0.0" name="param_algorithm_feature_min_trace_score" optional="True" type="float" value="0.5"/>
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161 <param help="(-min_rt_span) " label="Minimum RT span in relation to extended area that has to remain after model fitting" max="1.0" min="0.0" name="param_algorithm_feature_min_rt_span" optional="True" type="float" value="0.333"/>
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162 <param help="(-max_rt_span) " label="Maximum RT span in relation to extended area that the model is allowed to have" min="0.5" name="param_algorithm_feature_max_rt_span" optional="True" type="float" value="2.5"/>
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163 <param help="(-rt_shape) If set to symmetric a gauss shape is used, in case of asymmetric an EGH shape is used" label="Choose model used for RT profile fitting" name="param_algorithm_feature_rt_shape" optional="True" type="select" value="symmetric">
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164 <option value="symmetric">symmetric</option>
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165 <option value="asymmetric">asymmetric</option>
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166 </param>
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167 <param help="(-max_intersection) " label="Maximum allowed intersection of features" max="1.0" min="0.0" name="param_algorithm_feature_max_intersection" optional="True" type="float" value="0.35"/>
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168 </expand>
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169 </inputs>
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170 <outputs>
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171 <data format="xml" name="param_out"/>
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172 <data format="mzq" name="param_out_mzq"/>
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173 </outputs>
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174 <help>Detects two-dimensional features in LC-MS data.
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175
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176
4
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177 For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderCentroided.html</help>
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178 </tool>