annotate diapysef.xml @ 0:8eed818f5d48 draft default tip

"planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
author galaxyp
date Fri, 06 Mar 2020 07:16:26 -0500
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8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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1 <tool id="diapysef" name="diapysef library generation" version="0.3.5.0">
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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2 <description>generates spectral library for DIA analysis</description>
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3 <requirements>
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4 <requirement type="package" version="0.3.5">diapysef</requirement>
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5 <requirement type="package" version="1.0.1">pandas</requirement>
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6 </requirements>
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7 <command detect_errors="aggressive">
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8 <![CDATA[
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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10 python '${diapysef_script}'
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12 ]]>
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13 </command>
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14 <configfiles>
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15 <configfile name="diapysef_script"><![CDATA[
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17 import diapysef as dp
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18 import pandas as pd
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20 msms = pd.read_csv("$input_msms", sep="\t")
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21 evidence = pd.read_csv("$input_evidence", sep="\t")
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22 irt = pd.read_csv("$input_irtassays", sep="\t")
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23 ptsv = dp.pasef_to_tsv(evidence, msms, irt_file=irt, ion_mobility=None, rt_alignment="$alignment")
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24 ptsv.to_csv("$output_tabular", sep="\t", index=False)
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27 ]]></configfile>
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28 </configfiles>
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29 <inputs>
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30 <param name="input_msms" type="data" format="tabular" label="MaxQuant output file msms.txt" help="" />
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31 <param name="input_evidence" type="data" format="tabular" label="MaxQuant output file evidence.txt" help="" />
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32 <param name="input_irtassays" type="data" format="tabular" label="Retention time alignment peptides" help="tabular file containing peptides for the alignment, e.g. iRTs or ciRTs" />
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33 <param name="alignment" type="select" display="radio" label="RT alignment method" help="" >
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34 <option value="linear" selected="True">linear</option>
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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35 <option value="nonlinear">lowess</option>
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36 </param>
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37 </inputs>
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38 <outputs>
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39 <data name="output_tabular" format="tabular" label="${tool.name} on ${on_string}: spectral library" from_work_dir="mqout.tabular" />
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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40 <data name="output_pdf" format="pdf" label="${tool.name} on ${on_string}: RT calibration curves" from_work_dir="rtcalibration.pdf" />
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41 </outputs>
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42 <tests>
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43 <test>
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44 <param name="input_msms" value="msms_cut.tabular" ftype="tabular" />
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45 <param name="input_evidence" value="evidence_cut.tabular" ftype="tabular" />
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46 <param name="input_irtassays" value="irtassays.tabular" ftype="tabular" />
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47 <param name="alignment" value="linear" />
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48 <output name="output_pdf" file="rtcalibration1.pdf" compare="sim_size"/>
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49 </test>
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50 <test>
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51 <param name="input_msms" value="msms_cut.tabular" ftype="tabular" />
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52 <param name="input_evidence" value="evidence_cut.tabular" ftype="tabular" />
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53 <param name="input_irtassays" value="irtassays.tabular" ftype="tabular" />
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54 <param name="alignment" value="nonlinear" />
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55 <output name="output_pdf" file="rtcalibration2.pdf" compare="sim_size"/>
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56 </test>
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57 <test>
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58 <param name="input_msms" value="msms_cut.tabular" ftype="tabular" />
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59 <param name="input_evidence" value="evidence_cut.tabular" ftype="tabular" />
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60 <param name="input_irtassays" value="irtassays.tabular" ftype="tabular" />
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61 <param name="alignment" value="nonlinear" />
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62 <output name="output_tabular" >
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63 <assert_contents>
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64 <has_text text="transition_group_id" />
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65 <has_text text="LibraryIntensity" />
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66 <has_text text="(Acetylation)DGLDAASYYAPVR" />
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67 <has_text text="sp|Biognosys_pep-h|iRT-Kit_WR_fusion" />
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68 <has_text text="sp|Biognosys_pep-k|iRT-Kit_WR_fusion" />
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69 <has_n_columns n="11" />
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70 </assert_contents>
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71 </output>
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72 </test>
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73 </tests>
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74 <help>
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75 <![CDATA[
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76
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77
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78 Diapysef enables generating a DIA library. For more information: http://openswath.org/en/latest/docs/librarygeneration.html
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79
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80 For most data-independent acquisition (DIA) analysis, a well-represented spectral library is required for precursors, peptide, and protein identifications. Currently, we support library generation with the diapysef package directly from a MaxQuant analysis of several DDA runs.
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81
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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82 **Inputs**
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83
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84 - msms.txt and evidence.txt (output files from MaxQuant)
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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85 - peptides used for retention time alignment e.g. iRTs or ciRTs
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86
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87 - Tabular file with at least three columns for precursor charge, normalized retention time and modified peptide sequence
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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88 - The headers of the columns must be named "PrecursorCharge" "NormalizedRetentionTime" "ModifiedPeptideSequence"
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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89
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90
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91 ::
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92
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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93 PrecursorCharge NormalizedRetentionTime ModifiedPeptideSequence
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94 2 53.2 ADVTPADFSEWSK
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95 3 52.9 ADVTPADFSEWSK
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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96 2 43.6 DGLDAASYYAPVR
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97 ...
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98 ...
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99
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100
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101 **Potential next Steps**
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102
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103 After generating the spectral library with diapysef, the tabular file can be imported into OpenSwathAssayGenerator and OpenSwathDecoyGenerator to refine the library.
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104
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105
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106 ]]>
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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107 </help>
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108 <citations>
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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109 <citation type="doi">10.1038/nbt.2841</citation>
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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110 </citations>
8eed818f5d48 "planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/diapysef commit d4b6dd6bf42d2e8faa335bcd77b681938e56a9e4"
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111 </tool>