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1 <tool id="feature_alignment" name="Feature Alignment" version="0.1">
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2 <description>of peakgroups below a FDR</description>
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3
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3 <requirements>
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4 <requirement type="package" version="2.7">python</requirement>
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5 <requirement type="package" version="0.3.2">msproteomicstools</requirement>
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6 </requirements>
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7 <stdio>
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8 <exit_code level="fatal" range="1:"/>
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9 </stdio>
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10 <version_command>feature_alignment.py --version</version_command>
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3
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11 <command>
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12 <![CDATA[
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13 feature_alignment.py
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14 --in #'" "'.join([ $file for $file in $inputs ])#
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15 --file_format $oformat
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16 #if str($out) == "openswath":
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17 --out $out
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18 #end if
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19 --out_matrix out_matrix.tsv
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20 --out_ids $out_ids
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21 --fdr_cutoff $fdr_cutoff
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22 #if $max_fdr_quality and $max_fdr_quality is not None:
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23 --max_fdr_quality "$max_fdr_quality"
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24 #end if
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25 --max_rt_diff $max_rt_diff
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26 --iso_max_rt_diff $iso_max_rt_diff
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27 --frac_selected $frac_selected
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28 --method $method
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29 --matrix_output_method $matrix_output_method
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30 --realign_method $realign_method
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31
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32 &&
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33 mv out_matrix.tsv $out_matrix
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34
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35 ]]></command>
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36 <inputs>
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37
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38 <param name="inputs" type="data" multiple="True"
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39 label="A list of mProphet output files containing all peakgroups" help="(--in)"/>
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40 <param name="oformat" type="select" label="Which input file format is used" help="(--file_format)">
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41 <option value="openswath">OpenSwath</option>
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42 <option value="peakview" selected="True">Peakview</option>
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43 </param>
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44
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45 <param name="fdr_cutoff" type="float" value="0.01" label="Seeding score cutoff" help="(--fdr_cutoff)" />
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46 <param name="max_fdr_quality" type="text" default="-1.0"
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47 label="Extension score cutoff"
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48 help="During the extension phase of the algorithm, peakgroups of this quality will still be considered for alignment (in FDR) - it is possible to give a range in the format lower,higher+stepsize,stepsize - e.g. 0,0.31,0.01 (-1 will set it to fdr_cutoff) (--max_fdr_quality)"/>
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49 <param name="max_rt_diff" type="integer" value="30" default="30"
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50 label="Maximal difference in RT for two aligned features" help="(--max_rt_diff)"/>
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2
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51 <param name="iso_max_rt_diff" type="text" value="10" default="10"
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52 label="Maximal difference in RT for two isotopic channels in the same run" help="(--iso_max_rt_diff)" />
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53 <param name="frac_selected" type="float" value="0.0" min="0" max="1"
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54 label="Do not write peakgroup if selected in less than this fraction of runs" help="(--frac_selected)"/>
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55 <param name="method" type="select"
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56 label="Which method to use for the clustering"
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57 help="Note that the MST options will perform a local, MST guided alignment while the other options will use a reference-guided alignment. The global option will also move peaks which are below the selected FDR threshold. (--method)" >
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58 <option value='best_overall' selected="True">best_overall</option>
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59 <option value='best_cluster_score'>best_cluster_score</option>
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60 <option value='global_best_cluster_score'>global_best_cluster_score</option>
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61 <option value='global_best_overall'>global_best_overall</option>
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62 <option value='LocalMST'>LocalMST</option>
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63 <option value='LocalMSTAllCluster'>LocalMSTAllCluster</option>
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64 </param>
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65
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66 <param name="matrix_output_method" type="select"
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67 label="Which columns are written besides Intensity" help="(--matrix_output_method)">
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68 <option value='none' selected="True">None</option>
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69 <option value='RT'>RT</option>
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70 <option value='score'>Score</option>
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71 <option value='source'>Source</option>
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72 <option value='full'>Full</option>
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73 </param>
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74 <param name="realign_method" type="select" label="How to re-align runs in retention time" help="(--realign_method)">
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75 <option value='diRT' selected="True">Use only deltaiRT from the input file</option>
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76 <option value='linear'>Perform a linear regression using best peakgroups</option>
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77 <!--option value='splineR'>Perform a spline fit using R</option-->
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78 <!--option value='splineR_external'>Perform a spline fit using R</option-->
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79 <option value='splinePy'>Use Python native spline from scikits.datasmooth (slow!)</option>
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80 <option value='lowess'>Use Robust locally weighted regression (lowess smoother)</option>
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81 <option value='CVSpline'>Splines with cross-validation</option>
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82 <option value='nonCVSpline'>Splines without cross-validation</option>
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83 <option value='earth' >Use Multivariate Adaptive Regression Splines using py-earth</option>
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84 </param>
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85 </inputs>
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86 <outputs>
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87 <!-- Matrix containing one peak group per row -->
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88 <data format="tabular" name="out_matrix"/>
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89 <!-- Id file only containing the ids -->
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90 <data format="tabular" name="out_ids"/>
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91 <!-- Output file with filtered peakgroups for quantification (only works for OpenSWATH) -->
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92 <data format="text" name="out">
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93 <filter>oformat == 'openswath'</filter>
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94 </data>
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95 </outputs>
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96 <help>
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97 <![CDATA[
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98
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99 **What it does**
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100
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101 This program will select all peakgroups below the FDR cutoff in all files and try to align them to each other.
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102 If only one file is given, it will act as peakgroup selector (best by m_score)
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103 and will apply the provided FDR cutoff.
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104 ]]>
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105 </help>
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106 <citations>
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107 <citation type="doi"></citation>
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108 </citations>
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109 </tool>
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110
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