Mercurial > repos > galaxyp > diapysef
comparison 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 |
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date | Fri, 06 Mar 2020 07:16:26 -0500 |
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-1:000000000000 | 0:8eed818f5d48 |
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1 <tool id="diapysef" name="diapysef library generation" version="0.3.5.0"> | |
2 <description>generates spectral library for DIA analysis</description> | |
3 <requirements> | |
4 <requirement type="package" version="0.3.5">diapysef</requirement> | |
5 <requirement type="package" version="1.0.1">pandas</requirement> | |
6 </requirements> | |
7 <command detect_errors="aggressive"> | |
8 <![CDATA[ | |
9 | |
10 python '${diapysef_script}' | |
11 | |
12 ]]> | |
13 </command> | |
14 <configfiles> | |
15 <configfile name="diapysef_script"><![CDATA[ | |
16 | |
17 import diapysef as dp | |
18 import pandas as pd | |
19 | |
20 msms = pd.read_csv("$input_msms", sep="\t") | |
21 evidence = pd.read_csv("$input_evidence", sep="\t") | |
22 irt = pd.read_csv("$input_irtassays", sep="\t") | |
23 ptsv = dp.pasef_to_tsv(evidence, msms, irt_file=irt, ion_mobility=None, rt_alignment="$alignment") | |
24 ptsv.to_csv("$output_tabular", sep="\t", index=False) | |
25 | |
26 | |
27 ]]></configfile> | |
28 </configfiles> | |
29 <inputs> | |
30 <param name="input_msms" type="data" format="tabular" label="MaxQuant output file msms.txt" help="" /> | |
31 <param name="input_evidence" type="data" format="tabular" label="MaxQuant output file evidence.txt" help="" /> | |
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" /> | |
33 <param name="alignment" type="select" display="radio" label="RT alignment method" help="" > | |
34 <option value="linear" selected="True">linear</option> | |
35 <option value="nonlinear">lowess</option> | |
36 </param> | |
37 </inputs> | |
38 <outputs> | |
39 <data name="output_tabular" format="tabular" label="${tool.name} on ${on_string}: spectral library" from_work_dir="mqout.tabular" /> | |
40 <data name="output_pdf" format="pdf" label="${tool.name} on ${on_string}: RT calibration curves" from_work_dir="rtcalibration.pdf" /> | |
41 </outputs> | |
42 <tests> | |
43 <test> | |
44 <param name="input_msms" value="msms_cut.tabular" ftype="tabular" /> | |
45 <param name="input_evidence" value="evidence_cut.tabular" ftype="tabular" /> | |
46 <param name="input_irtassays" value="irtassays.tabular" ftype="tabular" /> | |
47 <param name="alignment" value="linear" /> | |
48 <output name="output_pdf" file="rtcalibration1.pdf" compare="sim_size"/> | |
49 </test> | |
50 <test> | |
51 <param name="input_msms" value="msms_cut.tabular" ftype="tabular" /> | |
52 <param name="input_evidence" value="evidence_cut.tabular" ftype="tabular" /> | |
53 <param name="input_irtassays" value="irtassays.tabular" ftype="tabular" /> | |
54 <param name="alignment" value="nonlinear" /> | |
55 <output name="output_pdf" file="rtcalibration2.pdf" compare="sim_size"/> | |
56 </test> | |
57 <test> | |
58 <param name="input_msms" value="msms_cut.tabular" ftype="tabular" /> | |
59 <param name="input_evidence" value="evidence_cut.tabular" ftype="tabular" /> | |
60 <param name="input_irtassays" value="irtassays.tabular" ftype="tabular" /> | |
61 <param name="alignment" value="nonlinear" /> | |
62 <output name="output_tabular" > | |
63 <assert_contents> | |
64 <has_text text="transition_group_id" /> | |
65 <has_text text="LibraryIntensity" /> | |
66 <has_text text="(Acetylation)DGLDAASYYAPVR" /> | |
67 <has_text text="sp|Biognosys_pep-h|iRT-Kit_WR_fusion" /> | |
68 <has_text text="sp|Biognosys_pep-k|iRT-Kit_WR_fusion" /> | |
69 <has_n_columns n="11" /> | |
70 </assert_contents> | |
71 </output> | |
72 </test> | |
73 </tests> | |
74 <help> | |
75 <![CDATA[ | |
76 | |
77 | |
78 Diapysef enables generating a DIA library. For more information: http://openswath.org/en/latest/docs/librarygeneration.html | |
79 | |
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. | |
81 | |
82 **Inputs** | |
83 | |
84 - msms.txt and evidence.txt (output files from MaxQuant) | |
85 - peptides used for retention time alignment e.g. iRTs or ciRTs | |
86 | |
87 - Tabular file with at least three columns for precursor charge, normalized retention time and modified peptide sequence | |
88 - The headers of the columns must be named "PrecursorCharge" "NormalizedRetentionTime" "ModifiedPeptideSequence" | |
89 | |
90 | |
91 :: | |
92 | |
93 PrecursorCharge NormalizedRetentionTime ModifiedPeptideSequence | |
94 2 53.2 ADVTPADFSEWSK | |
95 3 52.9 ADVTPADFSEWSK | |
96 2 43.6 DGLDAASYYAPVR | |
97 ... | |
98 ... | |
99 | |
100 | |
101 **Potential next Steps** | |
102 | |
103 After generating the spectral library with diapysef, the tabular file can be imported into OpenSwathAssayGenerator and OpenSwathDecoyGenerator to refine the library. | |
104 | |
105 | |
106 ]]> | |
107 </help> | |
108 <citations> | |
109 <citation type="doi">10.1038/nbt.2841</citation> | |
110 </citations> | |
111 </tool> |