Mercurial > repos > galaxyp > openms_masstraceextractor

annotate MassTraceExtractor.xml @ 8:dde27d8dd501 draft

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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit f608f41d45664d04d3124c6ebc791bf8a566b3c5-dirty
author galaxyp
date Fri, 17 May 2019 10:12:52 -0400
parents e059a211406b
children 5d7b3d2b66a8
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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 CTDConverter.-->
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3 <!--Proposed Tool Section: [Signal processing and preprocessing]-->
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4 <tool id="MassTraceExtractor" name="MassTraceExtractor" version="2.3.0">
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5 <description>Detects mass traces in centroided LC-MS data.</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">MassTraceExtractor</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 detect_errors="aggressive"><![CDATA[MassTraceExtractor
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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 $param_out_type:
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22 -out_type
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23 #if " " in str($param_out_type):
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24 "$param_out_type"
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25 #else
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26 $param_out_type
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27 #end if
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28 #end if
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29 #if $param_algorithm_common_noise_threshold_int:
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30 -algorithm:common:noise_threshold_int $param_algorithm_common_noise_threshold_int
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31 #end if
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32 #if $param_algorithm_common_chrom_peak_snr:
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33 -algorithm:common:chrom_peak_snr $param_algorithm_common_chrom_peak_snr
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34 #end if
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35 #if $param_algorithm_common_chrom_fwhm:
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36 -algorithm:common:chrom_fwhm $param_algorithm_common_chrom_fwhm
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37 #end if
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38 #if $param_algorithm_mtd_mass_error_ppm:
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39 -algorithm:mtd:mass_error_ppm $param_algorithm_mtd_mass_error_ppm
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40 #end if
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41 #if $param_algorithm_mtd_reestimate_mt_sd:
1
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42 -algorithm:mtd:reestimate_mt_sd
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43 #if " " in str($param_algorithm_mtd_reestimate_mt_sd):
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44 "$param_algorithm_mtd_reestimate_mt_sd"
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45 #else
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46 $param_algorithm_mtd_reestimate_mt_sd
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47 #end if
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48 #end if
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49 #if $param_algorithm_mtd_quant_method:
1
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50 -algorithm:mtd:quant_method
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51 #if " " in str($param_algorithm_mtd_quant_method):
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52 "$param_algorithm_mtd_quant_method"
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53 #else
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54 $param_algorithm_mtd_quant_method
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55 #end if
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56 #end if
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57 #if $param_algorithm_epd_width_filtering:
1
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58 -algorithm:epd:width_filtering
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59 #if " " in str($param_algorithm_epd_width_filtering):
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60 "$param_algorithm_epd_width_filtering"
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61 #else
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62 $param_algorithm_epd_width_filtering
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63 #end if
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64 #end if
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65 #if $param_algorithm_epd_enabled:
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66 -algorithm:epd:enabled
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67 #if " " in str($param_algorithm_epd_enabled):
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68 "$param_algorithm_epd_enabled"
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69 #else
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70 $param_algorithm_epd_enabled
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71 #end if
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72 #end if
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73 #if $adv_opts.adv_opts_selector=='advanced':
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74 #if $adv_opts.param_force:
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75 -force
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76 #end if
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77 #if $adv_opts.param_algorithm_mtd_trace_termination_criterion:
1
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78 -algorithm:mtd:trace_termination_criterion
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79 #if " " in str($adv_opts.param_algorithm_mtd_trace_termination_criterion):
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80 "$adv_opts.param_algorithm_mtd_trace_termination_criterion"
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81 #else
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82 $adv_opts.param_algorithm_mtd_trace_termination_criterion
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83 #end if
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84 #end if
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85 #if $adv_opts.param_algorithm_mtd_trace_termination_outliers:
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86 -algorithm:mtd:trace_termination_outliers $adv_opts.param_algorithm_mtd_trace_termination_outliers
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87 #end if
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88 #if $adv_opts.param_algorithm_mtd_min_sample_rate:
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89 -algorithm:mtd:min_sample_rate $adv_opts.param_algorithm_mtd_min_sample_rate
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90 #end if
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91 #if $adv_opts.param_algorithm_mtd_min_trace_length:
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92 -algorithm:mtd:min_trace_length $adv_opts.param_algorithm_mtd_min_trace_length
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93 #end if
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94 #if $adv_opts.param_algorithm_mtd_max_trace_length:
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95 -algorithm:mtd:max_trace_length $adv_opts.param_algorithm_mtd_max_trace_length
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96 #end if
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97 #if $adv_opts.param_algorithm_epd_min_fwhm:
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98 -algorithm:epd:min_fwhm $adv_opts.param_algorithm_epd_min_fwhm
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99 #end if
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100 #if $adv_opts.param_algorithm_epd_max_fwhm:
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101 -algorithm:epd:max_fwhm $adv_opts.param_algorithm_epd_max_fwhm
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102 #end if
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103 #if $adv_opts.param_algorithm_epd_masstrace_snr_filtering:
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104 -algorithm:epd:masstrace_snr_filtering
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105 #end if
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106 #end if
7
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107 ]]></command>
0
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108 <inputs>
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109 <param name="param_in" type="data" format="mzml" optional="False" label="input centroided mzML file" help="(-in) "/>
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110 <param name="param_out_type" display="radio" type="select" optional="True" label="output file type -- default: determined from file extension or content" help="(-out_type) ">
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111 <option value="featureXML">featureXML</option>
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112 <option value="consensusXML">consensusXML</option>
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113 </param>
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114 <param name="param_algorithm_common_noise_threshold_int" type="float" value="10.0" label="Intensity threshold below which peaks are regarded as noise" help="(-noise_threshold_int) "/>
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115 <param name="param_algorithm_common_chrom_peak_snr" type="float" value="3.0" label="Minimum signal-to-noise a mass trace should have" help="(-chrom_peak_snr) "/>
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116 <param name="param_algorithm_common_chrom_fwhm" type="float" value="5.0" label="Expected chromatographic peak width (in seconds)" help="(-chrom_fwhm) "/>
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117 <param name="param_algorithm_mtd_mass_error_ppm" type="float" value="20.0" label="Allowed mass deviation (in ppm)" help="(-mass_error_ppm) "/>
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118 <param name="param_algorithm_mtd_reestimate_mt_sd" display="radio" type="select" optional="False" value="true" label="Enables dynamic re-estimation of m/z variance during mass trace collection stage" help="(-reestimate_mt_sd) ">
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119 <option value="true" selected="true">true</option>
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120 <option value="false">false</option>
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121 </param>
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122 <param name="param_algorithm_mtd_quant_method" display="radio" type="select" optional="False" value="area" label="Method of quantification for mass traces" help="(-quant_method) For LC data 'area' is recommended, 'median' for direct injection data">
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123 <option value="area" selected="true">area</option>
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124 <option value="median">median</option>
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125 </param>
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126 <param name="param_algorithm_epd_width_filtering" display="radio" type="select" optional="False" value="fixed" label="Enable filtering of unlikely peak widths" help="(-width_filtering) The fixed setting filters out mass traces outside the [min_fwhm, max_fwhm] interval (set parameters accordingly!). The auto setting filters with the 5 and 95% quantiles of the peak width distribution">
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127 <option value="off">off</option>
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128 <option value="fixed" selected="true">fixed</option>
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129 <option value="auto">auto</option>
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130 </param>
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131 <param name="param_algorithm_epd_enabled" display="radio" type="select" optional="False" value="true" label="Enables/disables the chromatographic peak detection of mass traces" help="(-enabled) ">
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132 <option value="true" selected="true">true</option>
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133 <option value="false">false</option>
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134 </param>
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135 <expand macro="advanced_options">
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136 <param name="param_force" display="radio" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
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137 <param name="param_algorithm_mtd_trace_termination_criterion" display="radio" type="select" optional="False" value="outlier" label="Termination criterion for the extension of mass traces" help="(-trace_termination_criterion) In 'outlier' mode, trace extension cancels if a predefined number of consecutive outliers are found (see trace_termination_outliers parameter). In 'sample_rate' mode, trace extension in both directions stops if ratio of found peaks versus visited spectra falls below the 'min_sample_rate' threshold">
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138 <option value="outlier" selected="true">outlier</option>
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139 <option value="sample_rate">sample_rate</option>
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140 </param>
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141 <param name="param_algorithm_mtd_trace_termination_outliers" type="integer" value="5" label="Mass trace extension in one direction cancels if this number of consecutive spectra with no detectable peaks is reached" help="(-trace_termination_outliers) "/>
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142 <param name="param_algorithm_mtd_min_sample_rate" type="float" value="0.5" label="Minimum fraction of scans along the mass trace that must contain a peak" help="(-min_sample_rate) "/>
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143 <param name="param_algorithm_mtd_min_trace_length" type="float" value="5.0" label="Minimum expected length of a mass trace (in seconds)" help="(-min_trace_length) "/>
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144 <param name="param_algorithm_mtd_max_trace_length" type="float" value="-1.0" label="Maximum expected length of a mass trace (in seconds)" help="(-max_trace_length) Set to a negative value to disable maximal length check during mass trace detection"/>
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145 <param name="param_algorithm_epd_min_fwhm" type="float" value="3.0" label="Minimum full-width-at-half-maximum of chromatographic peaks (in seconds)" help="(-min_fwhm) Ignored if parameter width_filtering is off or auto"/>
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146 <param name="param_algorithm_epd_max_fwhm" type="float" value="60.0" label="Maximum full-width-at-half-maximum of chromatographic peaks (in seconds)" help="(-max_fwhm) Ignored if parameter width_filtering is off or auto"/>
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147 <param name="param_algorithm_epd_masstrace_snr_filtering" display="radio" type="boolean" truevalue="-algorithm:epd:masstrace_snr_filtering" falsevalue="" checked="false" optional="True" label="Apply post-filtering by signal-to-noise ratio after smoothing" help="(-masstrace_snr_filtering) "/>
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148 </expand>
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149 </inputs>
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150 <outputs>
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151 <data name="param_out" format="featurexml"/>
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152 </outputs>
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153 <help>Detects mass traces in centroided LC-MS data.
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154
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155
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156 For more information, visit https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.3.0/html/TOPP_MassTraceExtractor.html</help>
0
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157 </tool>