annotate PeakPickerWavelet.xml @ 14:bf0b36140329 draft default tip

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
author galaxyp
date Fri, 14 Jun 2024 21:37:22 +0000
parents 2077efa205de
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1 <!--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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2 <!--Proposed Tool Section: [Spectrum processing: Centroiding]-->
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3 <tool id="PeakPickerWavelet" name="PeakPickerWavelet" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">
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4 <description>Finds mass spectrometric peaks in profile mass spectra</description>
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5 <macros>
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6 <token name="@EXECUTABLE@">PeakPickerWavelet</token>
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7 <import>macros.xml</import>
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8 </macros>
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9 <expand macro="requirements"/>
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10 <expand macro="stdio"/>
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11 <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
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12 @EXT_FOO@
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13 #import re
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15 ## Preprocessing
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16 mkdir in &&
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17 cp '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
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18 mkdir out &&
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20 ## Main program call
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22 set -o pipefail &&
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23 @EXECUTABLE@ -write_ctd ./ &&
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24 python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
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25 @EXECUTABLE@ -ini @EXECUTABLE@.ctd
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26 -in
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27 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
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28 -out
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29 'out/output.${gxy2omsext("mzml")}'
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30
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31 ## Postprocessing
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32 && mv 'out/output.${gxy2omsext("mzml")}' '$out'
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33 #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
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34 && mv '@EXECUTABLE@.ctd' '$ctd_out'
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35 #end if]]></command>
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36 <configfiles>
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37 <inputs name="args_json" data_style="paths"/>
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38 <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
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39 </configfiles>
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40 <inputs>
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41 <param argument="-in" type="data" format="mzml" label="input profile data file" help=" select mzml data sets(s)"/>
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42 <section name="algorithm" title="Algorithm parameters section" help="" expanded="false">
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43 <param name="signal_to_noise" argument="-algorithm:signal_to_noise" type="float" min="0.0" value="1.0" label="Minimal signal to noise ratio for a peak to be picked" help=""/>
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44 <param name="centroid_percentage" argument="-algorithm:centroid_percentage" type="float" min="0.0" max="1.0" value="0.8" label="Percentage of the maximum height that the raw data points must exceed to be taken into account for the calculation of the centroid" help="If it is 1 the centroid position corresponds to the position of the highest intensity"/>
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45 <param name="peak_width" argument="-algorithm:peak_width" type="float" min="0.0" value="0.15" label="Approximate fwhm of the peaks" help=""/>
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46 <param name="estimate_peak_width" argument="-algorithm:estimate_peak_width" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Flag if the average peak width shall be estimated" help="Attention: when this flag is set, the peak_width is ignored"/>
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47 <param name="fwhm_lower_bound_factor" argument="-algorithm:fwhm_lower_bound_factor" type="float" min="0.0" value="0.7" label="Factor that calculates the minimal fwhm value from the peak_width" help="All peaks with width smaller than fwhm_bound_factor * peak_width are discarded"/>
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48 <param name="fwhm_upper_bound_factor" argument="-algorithm:fwhm_upper_bound_factor" type="float" min="0.0" value="20.0" label="Factor that calculates the maximal fwhm value from the peak_width" help="All peaks with width greater than fwhm_upper_bound_factor * peak_width are discarded"/>
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49 <section name="optimization" title="" help="" expanded="false">
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50 <param name="iterations" argument="-algorithm:optimization:iterations" type="integer" min="1" value="400" label="maximal number of iterations for the fitting step" help=""/>
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51 <section name="penalties" title="" help="" expanded="false">
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52 <param name="position" argument="-algorithm:optimization:penalties:position" type="float" min="0.0" value="0.0" label="penalty term for the fitting of the position:If it differs too much from the initial one it can be penalized" help=""/>
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53 <param name="left_width" argument="-algorithm:optimization:penalties:left_width" type="float" min="0.0" value="1.0" label="penalty term for the fitting of the left width:If the left width differs too much from the initial one during the fitting it can be penalized" help=""/>
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54 <param name="right_width" argument="-algorithm:optimization:penalties:right_width" type="float" min="0.0" value="1.0" label="penalty term for the fitting of the right width:If the right width differs too much from the initial one during the fitting it can be penalized" help=""/>
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55 <param name="height" argument="-algorithm:optimization:penalties:height" type="float" min="0.0" value="1.0" label="penalty term for the fitting of the intensity (only used in 2D Optimization):If it gets negative during the fitting it can be penalized" help=""/>
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56 </section>
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57 <section name="2d" title="" help="" expanded="false">
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58 <param name="tolerance_mz" argument="-algorithm:optimization:2d:tolerance_mz" type="float" min="0.0" value="2.2" label="mz tolerance for cluster construction" help=""/>
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59 <param name="max_peak_distance" argument="-algorithm:optimization:2d:max_peak_distance" type="float" min="0.0" value="1.2" label="maximal peak distance in mz in a cluste" help=""/>
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60 </section>
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61 </section>
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62 <section name="thresholds" title="" help="" expanded="false">
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63 <param name="peak_bound" argument="-algorithm:thresholds:peak_bound" type="float" min="0.0" value="10.0" label="Minimal peak intensity" help=""/>
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64 <param name="peak_bound_ms2_level" argument="-algorithm:thresholds:peak_bound_ms2_level" type="float" min="0.0" value="10.0" label="Minimal peak intensity for MS/MS peaks" help=""/>
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65 <param name="correlation" argument="-algorithm:thresholds:correlation" type="float" min="0.0" max="1.0" value="0.5" label="minimal correlation of a peak and the raw signal" help="If a peak has a lower correlation it is skipped"/>
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66 <param name="noise_level" argument="-algorithm:thresholds:noise_level" type="float" min="0.0" value="0.1" label="noise level for the search of the peak endpoints" help=""/>
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67 <param name="search_radius" argument="-algorithm:thresholds:search_radius" type="integer" min="0" value="3" label="search radius for the search of the maximum in the signal after a maximum in the cwt was found" help=""/>
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68 </section>
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69 <section name="wavelet_transform" title="" help="" expanded="false">
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70 <param name="spacing" argument="-algorithm:wavelet_transform:spacing" type="float" min="0.0" value="0.001" label="Spacing of the CWT" help="Note that the accuracy of the picked peak's centroid position depends in the Raw data spacing, i.e., 50% of raw peak distance at most"/>
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71 </section>
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72 <section name="deconvolution" title="" help="" expanded="false">
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73 <param name="deconvolution" argument="-algorithm:deconvolution:deconvolution" type="boolean" truevalue="true" falsevalue="false" checked="false" label="If you want heavily overlapping peaks to be separated set this value to &quot;true&quot;" help=""/>
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74 <param name="asym_threshold" argument="-algorithm:deconvolution:asym_threshold" type="float" min="0.0" value="0.3" label="If the symmetry of a peak is smaller than asym_thresholds it is assumed that it consists of more than one peak and the deconvolution procedure is started" help=""/>
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75 <param name="left_width" argument="-algorithm:deconvolution:left_width" type="float" min="0.0" value="2.0" label="1/left_width is the initial value for the left width of the peaks found in the deconvolution step" help=""/>
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76 <param name="right_width" argument="-algorithm:deconvolution:right_width" type="float" min="0.0" value="2.0" label="1/right_width is the initial value for the right width of the peaks found in the deconvolution step" help=""/>
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77 <param name="scaling" argument="-algorithm:deconvolution:scaling" type="float" min="0.0" value="0.12" label="Initial scaling of the cwt used in the separation of heavily overlapping peaks" help="The initial value is used for charge 1, for higher charges it is adapted to scaling/charge"/>
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78 <section name="fitting" title="" help="" expanded="false">
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79 <param name="fwhm_threshold" argument="-algorithm:deconvolution:fitting:fwhm_threshold" type="float" min="0.0" value="0.7" label="If the FWHM of a peak is higher than 'fwhm_thresholds' it is assumed that it consists of more than one peak and the deconvolution procedure is started" help=""/>
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80 <param name="eps_abs" argument="-algorithm:deconvolution:fitting:eps_abs" type="float" min="0.0" value="9.999999747378752e-06" label="if the absolute error gets smaller than this value the fitting is stopped" help=""/>
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81 <param name="eps_rel" argument="-algorithm:deconvolution:fitting:eps_rel" type="float" min="0.0" value="9.999999747378752e-06" label="if the relative error gets smaller than this value the fitting is stopped" help=""/>
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82 <param name="max_iteration" argument="-algorithm:deconvolution:fitting:max_iteration" type="integer" min="1" value="10" label="maximal number of iterations for the fitting step" help=""/>
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83 <section name="penalties" title="" help="" expanded="false">
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84 <param name="position" argument="-algorithm:deconvolution:fitting:penalties:position" type="float" min="0.0" value="0.0" label="penalty term for the fitting of the peak position:If the position changes more than 0.5Da during the fitting it can be penalized as well as discrepancies of the peptide mass rule" help=""/>
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85 <param name="height" argument="-algorithm:deconvolution:fitting:penalties:height" type="float" min="0.0" value="1.0" label="penalty term for the fitting of the intensity:If it gets negative during the fitting it can be penalized" help=""/>
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86 <param name="left_width" argument="-algorithm:deconvolution:fitting:penalties:left_width" type="float" min="0.0" value="0.0" label="penalty term for the fitting of the left width:If the left width gets too broad or negative during the fitting it can be penalized" help=""/>
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87 <param name="right_width" argument="-algorithm:deconvolution:fitting:penalties:right_width" type="float" min="0.0" value="0.0" label="penalty term for the fitting of the right width:If the right width gets too broad or negative during the fitting it can be penalized" help=""/>
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88 </section>
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89 </section>
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90 </section>
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91 <section name="SignalToNoiseEstimationParameter" title="" help="" expanded="false">
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92 <param name="max_intensity" argument="-algorithm:SignalToNoiseEstimationParameter:max_intensity" type="integer" min="-1" value="-1" label="maximal intensity considered for histogram construction" help="By default, it will be calculated automatically (see auto_mode). Only provide this parameter if you know what you are doing (and change 'auto_mode' to '-1')! All intensities EQUAL/ABOVE 'max_intensity' will not be added to the histogram. If you choose 'max_intensity' too small, the noise estimate might be too small as well. If chosen too big, the bins become quite large (which you could counter by increasing 'bin_count', which increases runtime)"/>
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93 <param name="auto_max_stdev_factor" argument="-algorithm:SignalToNoiseEstimationParameter:auto_max_stdev_factor" type="float" min="0.0" max="999.0" value="3.0" label="parameter for 'max_intensity' estimation (if 'auto_mode' == 0): mean + 'auto_max_stdev_factor' * stdev" help=""/>
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94 <param name="auto_max_percentile" argument="-algorithm:SignalToNoiseEstimationParameter:auto_max_percentile" type="integer" min="0" max="100" value="95" label="parameter for 'max_intensity' estimation (if 'auto_mode' == 1): auto_max_percentile th percentile" help=""/>
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95 <param name="auto_mode" argument="-algorithm:SignalToNoiseEstimationParameter:auto_mode" type="integer" min="-1" max="1" value="0" label="method to use to determine maximal intensity: -1 --&gt; use 'max_intensity'; 0 --&gt; 'auto_max_stdev_factor' method (default); 1 --&gt; 'auto_max_percentile' method" help=""/>
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96 <param name="win_len" argument="-algorithm:SignalToNoiseEstimationParameter:win_len" type="float" min="1.0" value="200.0" label="window length in Thomson" help=""/>
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97 <param name="bin_count" argument="-algorithm:SignalToNoiseEstimationParameter:bin_count" type="integer" min="3" value="30" label="number of bins for intensity values" help=""/>
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98 <param name="stdev_mp" argument="-algorithm:SignalToNoiseEstimationParameter:stdev_mp" type="float" min="0.01" max="999.0" value="3.0" label="multiplier for stdev" help=""/>
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99 <param name="min_required_elements" argument="-algorithm:SignalToNoiseEstimationParameter:min_required_elements" type="integer" min="1" value="10" label="minimum number of elements required in a window (otherwise it is considered sparse)" help=""/>
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100 <param name="noise_for_empty_window" argument="-algorithm:SignalToNoiseEstimationParameter:noise_for_empty_window" type="float" value="1e+20" label="noise value used for sparse windows" help=""/>
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101 </section>
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102 </section>
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103 <expand macro="adv_opts_macro">
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104 <param argument="-write_peak_meta_data" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Write additional information about the picked peaks (maximal intensity, left and right area...) into the mzML-file" help="Attention: this can blow up files, since seven arrays are stored per spectrum!"/>
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105 <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
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106 <param argument="-test" type="hidden" value="False" label="Enables the test mode (needed for internal use only)" help="" optional="true">
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107 <expand macro="list_string_san" name="test"/>
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108 </param>
0
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109 </expand>
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110 <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
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111 <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
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112 </param>
0
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113 </inputs>
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114 <outputs>
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115 <data name="out" label="${tool.name} on ${on_string}: out" format="mzml"/>
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116 <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
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117 <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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118 </data>
0
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119 </outputs>
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120 <tests>
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121 <!-- TOPP_PeakPickerWavelet_1 -->
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122 <test expect_num_outputs="2">
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123 <section name="adv_opts">
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124 <param name="write_peak_meta_data" value="true"/>
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125 <param name="force" value="false"/>
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126 <param name="test" value="true"/>
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127 </section>
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128 <param name="in" value="PeakPickerWavelet_input.mzML"/>
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129 <output name="out" value="PeakPickerWavelet_output.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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130 <section name="algorithm">
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131 <param name="signal_to_noise" value="3.0"/>
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132 <param name="centroid_percentage" value="0.6"/>
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133 <param name="peak_width" value="0.2"/>
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134 <param name="estimate_peak_width" value="false"/>
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135 <param name="fwhm_lower_bound_factor" value="0.5"/>
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136 <param name="fwhm_upper_bound_factor" value="20.0"/>
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137 <section name="optimization">
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138 <param name="iterations" value="400"/>
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139 <section name="penalties">
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140 <param name="position" value="0.0"/>
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141 <param name="left_width" value="1.0"/>
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142 <param name="right_width" value="1.0"/>
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143 <param name="height" value="1.0"/>
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144 </section>
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145 <section name="2d">
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146 <param name="tolerance_mz" value="2.2"/>
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147 <param name="max_peak_distance" value="1.2"/>
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148 </section>
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149 </section>
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150 <section name="thresholds">
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151 <param name="peak_bound" value="100.0"/>
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152 <param name="peak_bound_ms2_level" value="10.0"/>
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153 <param name="correlation" value="0.5"/>
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154 <param name="noise_level" value="0.1"/>
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155 <param name="search_radius" value="3"/>
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156 </section>
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157 <section name="wavelet_transform">
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158 <param name="spacing" value="0.001"/>
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159 </section>
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160 <section name="deconvolution">
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161 <param name="deconvolution" value="false"/>
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162 <param name="asym_threshold" value="0.3"/>
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163 <param name="left_width" value="2.0"/>
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164 <param name="right_width" value="2.0"/>
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165 <param name="scaling" value="0.12"/>
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166 <section name="fitting">
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167 <param name="fwhm_threshold" value="0.7"/>
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168 <param name="eps_abs" value="9.999999747378752e-06"/>
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169 <param name="eps_rel" value="9.999999747378752e-06"/>
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170 <param name="max_iteration" value="10"/>
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171 <section name="penalties">
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172 <param name="position" value="0.0"/>
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173 <param name="height" value="1.0"/>
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174 <param name="left_width" value="0.0"/>
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175 <param name="right_width" value="0.0"/>
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176 </section>
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177 </section>
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178 </section>
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179 <section name="SignalToNoiseEstimationParameter">
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180 <param name="max_intensity" value="-1"/>
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181 <param name="auto_max_stdev_factor" value="3.0"/>
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182 <param name="auto_max_percentile" value="95"/>
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183 <param name="auto_mode" value="0"/>
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184 <param name="win_len" value="200.0"/>
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185 <param name="bin_count" value="30"/>
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186 <param name="stdev_mp" value="3.0"/>
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187 <param name="min_required_elements" value="10"/>
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188 <param name="noise_for_empty_window" value="1e+20"/>
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189 </section>
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190 </section>
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191 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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192 <output name="ctd_out" ftype="xml">
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193 <assert_contents>
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194 <is_valid_xml/>
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195 </assert_contents>
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196 </output>
14
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197 <assert_stdout>
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198 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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199 </assert_stdout>
13
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200 </test>
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201 <!-- TOPP_PeakPickerWavelet_2 -->
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202 <test expect_num_outputs="2">
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203 <section name="adv_opts">
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204 <param name="write_peak_meta_data" value="true"/>
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205 <param name="force" value="false"/>
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206 <param name="test" value="true"/>
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207 </section>
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208 <param name="in" value="PeakPickerWavelet_deconv_input.mzML"/>
14
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209 <output name="out" value="PeakPickerWavelet_deconv_output.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
13
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210 <section name="algorithm">
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211 <param name="signal_to_noise" value="2.0"/>
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212 <param name="centroid_percentage" value="0.8"/>
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213 <param name="peak_width" value="0.15"/>
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214 <param name="estimate_peak_width" value="false"/>
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215 <param name="fwhm_lower_bound_factor" value="1.0"/>
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216 <param name="fwhm_upper_bound_factor" value="20.0"/>
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217 <section name="optimization">
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218 <param name="iterations" value="400"/>
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219 <section name="penalties">
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220 <param name="position" value="0.0"/>
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221 <param name="left_width" value="1.0"/>
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222 <param name="right_width" value="1.0"/>
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223 <param name="height" value="1.0"/>
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224 </section>
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225 <section name="2d">
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226 <param name="tolerance_mz" value="2.2"/>
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227 <param name="max_peak_distance" value="1.2"/>
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228 </section>
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229 </section>
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230 <section name="thresholds">
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231 <param name="peak_bound" value="200.0"/>
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232 <param name="peak_bound_ms2_level" value="50.0"/>
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233 <param name="correlation" value="0.5"/>
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234 <param name="noise_level" value="0.1"/>
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235 <param name="search_radius" value="3"/>
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236 </section>
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237 <section name="wavelet_transform">
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238 <param name="spacing" value="0.001"/>
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239 </section>
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240 <section name="deconvolution">
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241 <param name="deconvolution" value="true"/>
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242 <param name="asym_threshold" value="0.3"/>
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243 <param name="left_width" value="2.0"/>
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244 <param name="right_width" value="2.0"/>
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245 <param name="scaling" value="0.1"/>
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246 <section name="fitting">
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247 <param name="fwhm_threshold" value="0.7"/>
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248 <param name="eps_abs" value="1e-05"/>
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249 <param name="eps_rel" value="1e-05"/>
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250 <param name="max_iteration" value="100"/>
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251 <section name="penalties">
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252 <param name="position" value="1.0"/>
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253 <param name="height" value="1.0"/>
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254 <param name="left_width" value="0.0"/>
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255 <param name="right_width" value="0.0"/>
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256 </section>
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257 </section>
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258 </section>
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259 <section name="SignalToNoiseEstimationParameter">
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260 <param name="max_intensity" value="-1"/>
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261 <param name="auto_max_stdev_factor" value="3.0"/>
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262 <param name="auto_max_percentile" value="95"/>
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263 <param name="auto_mode" value="0"/>
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264 <param name="win_len" value="200.0"/>
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265 <param name="bin_count" value="30"/>
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266 <param name="stdev_mp" value="3.0"/>
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267 <param name="min_required_elements" value="10"/>
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268 <param name="noise_for_empty_window" value="1e+20"/>
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269 </section>
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270 </section>
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271 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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272 <output name="ctd_out" ftype="xml">
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273 <assert_contents>
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274 <is_valid_xml/>
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275 </assert_contents>
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276 </output>
14
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277 <assert_stdout>
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278 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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279 </assert_stdout>
13
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280 </test>
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281 <!-- TOPP_PeakPickerWavelet_4 -->
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282 <test expect_num_outputs="2">
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283 <section name="adv_opts">
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284 <param name="write_peak_meta_data" value="true"/>
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285 <param name="force" value="false"/>
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286 <param name="test" value="true"/>
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287 </section>
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288 <param name="in" value="PeakPickerWavelet_input.mzML"/>
14
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289 <output name="out" value="PeakPickerWavelet_output.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
13
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290 <section name="algorithm">
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291 <param name="signal_to_noise" value="3.0"/>
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292 <param name="centroid_percentage" value="0.6"/>
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293 <param name="peak_width" value="0.2"/>
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294 <param name="estimate_peak_width" value="false"/>
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295 <param name="fwhm_lower_bound_factor" value="0.5"/>
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296 <param name="fwhm_upper_bound_factor" value="20.0"/>
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297 <section name="optimization">
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298 <param name="iterations" value="400"/>
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299 <section name="penalties">
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300 <param name="position" value="0.0"/>
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301 <param name="left_width" value="1.0"/>
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302 <param name="right_width" value="1.0"/>
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303 <param name="height" value="1.0"/>
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304 </section>
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305 <section name="2d">
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306 <param name="tolerance_mz" value="2.2"/>
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307 <param name="max_peak_distance" value="1.2"/>
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308 </section>
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309 </section>
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310 <section name="thresholds">
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311 <param name="peak_bound" value="100.0"/>
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312 <param name="peak_bound_ms2_level" value="10.0"/>
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313 <param name="correlation" value="0.5"/>
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314 <param name="noise_level" value="0.1"/>
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315 <param name="search_radius" value="3"/>
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316 </section>
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317 <section name="wavelet_transform">
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318 <param name="spacing" value="0.001"/>
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319 </section>
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320 <section name="deconvolution">
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321 <param name="deconvolution" value="false"/>
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322 <param name="asym_threshold" value="0.3"/>
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323 <param name="left_width" value="2.0"/>
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324 <param name="right_width" value="2.0"/>
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325 <param name="scaling" value="0.12"/>
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326 <section name="fitting">
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327 <param name="fwhm_threshold" value="0.7"/>
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328 <param name="eps_abs" value="9.999999747378752e-06"/>
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329 <param name="eps_rel" value="9.999999747378752e-06"/>
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330 <param name="max_iteration" value="10"/>
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331 <section name="penalties">
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332 <param name="position" value="0.0"/>
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333 <param name="height" value="1.0"/>
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334 <param name="left_width" value="0.0"/>
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335 <param name="right_width" value="0.0"/>
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336 </section>
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337 </section>
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338 </section>
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339 <section name="SignalToNoiseEstimationParameter">
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340 <param name="max_intensity" value="-1"/>
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341 <param name="auto_max_stdev_factor" value="3.0"/>
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342 <param name="auto_max_percentile" value="95"/>
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343 <param name="auto_mode" value="0"/>
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344 <param name="win_len" value="200.0"/>
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345 <param name="bin_count" value="30"/>
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346 <param name="stdev_mp" value="3.0"/>
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347 <param name="min_required_elements" value="10"/>
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348 <param name="noise_for_empty_window" value="1e+20"/>
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349 </section>
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350 </section>
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351 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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352 <output name="ctd_out" ftype="xml">
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353 <assert_contents>
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354 <is_valid_xml/>
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355 </assert_contents>
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356 </output>
14
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357 <assert_stdout>
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358 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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359 </assert_stdout>
13
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360 </test>
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361 <!-- TOPP_PeakPickerWavelet_5 -->
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362 <test expect_num_outputs="2">
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363 <section name="adv_opts">
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364 <param name="write_peak_meta_data" value="false"/>
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365 <param name="force" value="false"/>
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366 <param name="test" value="true"/>
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367 </section>
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368 <param name="in" value="PeakPickerWavelet_input.mzML"/>
14
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369 <output name="out" value="PeakPickerWavelet_output_noMetaData.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
13
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370 <section name="algorithm">
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371 <param name="signal_to_noise" value="3.0"/>
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372 <param name="centroid_percentage" value="0.6"/>
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373 <param name="peak_width" value="0.2"/>
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374 <param name="estimate_peak_width" value="false"/>
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375 <param name="fwhm_lower_bound_factor" value="0.5"/>
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376 <param name="fwhm_upper_bound_factor" value="20.0"/>
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377 <section name="optimization">
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378 <param name="iterations" value="400"/>
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379 <section name="penalties">
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380 <param name="position" value="0.0"/>
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381 <param name="left_width" value="1.0"/>
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382 <param name="right_width" value="1.0"/>
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383 <param name="height" value="1.0"/>
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384 </section>
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385 <section name="2d">
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386 <param name="tolerance_mz" value="2.2"/>
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387 <param name="max_peak_distance" value="1.2"/>
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388 </section>
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389 </section>
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390 <section name="thresholds">
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391 <param name="peak_bound" value="100.0"/>
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392 <param name="peak_bound_ms2_level" value="10.0"/>
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393 <param name="correlation" value="0.5"/>
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394 <param name="noise_level" value="0.1"/>
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395 <param name="search_radius" value="3"/>
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396 </section>
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397 <section name="wavelet_transform">
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398 <param name="spacing" value="0.001"/>
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399 </section>
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400 <section name="deconvolution">
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401 <param name="deconvolution" value="false"/>
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402 <param name="asym_threshold" value="0.3"/>
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403 <param name="left_width" value="2.0"/>
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404 <param name="right_width" value="2.0"/>
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405 <param name="scaling" value="0.12"/>
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406 <section name="fitting">
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407 <param name="fwhm_threshold" value="0.7"/>
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408 <param name="eps_abs" value="9.999999747378752e-06"/>
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409 <param name="eps_rel" value="9.999999747378752e-06"/>
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410 <param name="max_iteration" value="10"/>
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411 <section name="penalties">
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412 <param name="position" value="0.0"/>
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413 <param name="height" value="1.0"/>
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414 <param name="left_width" value="0.0"/>
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415 <param name="right_width" value="0.0"/>
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416 </section>
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417 </section>
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418 </section>
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419 <section name="SignalToNoiseEstimationParameter">
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420 <param name="max_intensity" value="-1"/>
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421 <param name="auto_max_stdev_factor" value="3.0"/>
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422 <param name="auto_max_percentile" value="95"/>
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423 <param name="auto_mode" value="0"/>
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424 <param name="win_len" value="200.0"/>
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425 <param name="bin_count" value="30"/>
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426 <param name="stdev_mp" value="3.0"/>
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427 <param name="min_required_elements" value="10"/>
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428 <param name="noise_for_empty_window" value="1e+20"/>
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429 </section>
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430 </section>
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431 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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432 <output name="ctd_out" ftype="xml">
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433 <assert_contents>
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434 <is_valid_xml/>
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435 </assert_contents>
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436 </output>
14
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437 <assert_stdout>
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438 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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439 </assert_stdout>
13
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440 </test>
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441 </tests>
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442 <help><![CDATA[Finds mass spectrometric peaks in profile mass spectra.
0
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443
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444
14
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445 For more information, visit https://openms.de/doxygen/release/3.1.0/html/TOPP_PeakPickerWavelet.html]]></help>
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446 <expand macro="references"/>
0
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447 </tool>