Mercurial > repos > recetox > october_recetox_xmsannotator_advanced

comparison macros.xml @ 17:24034fff44e0 draft default tip

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox-xmsannotator commit 9bc547872c98a9c13c561d15e8990fe82bdc0e72"
author recetox
date Fri, 28 Jan 2022 16:24:26 +0000
parents a48e50d1dba3
children
comparison
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16:252a6dc07df5 17:24034fff44e0
5 <container type="docker">recetox/recetox-xmsannotator:october-conda0</container> 5 <container type="docker">recetox/recetox-xmsannotator:october-conda0</container>
6 </requirements> 6 </requirements>
7 </xml> 7 </xml>
8 <xml name="creator"> 8 <xml name="creator">
9 <creator> 9 <creator>
10 <person
11 givenName="Martin"
12 familyName="Čech"
13 url="https://github.com/martenson"
14 identifier="0000-0002-9318-1781" />
10 <organization 15 <organization
11 url="https://www.recetox.muni.cz/" 16 url="https://www.recetox.muni.cz/"
17 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
12 name="RECETOX MUNI" /> 18 name="RECETOX MUNI" />
13 </creator> 19 </creator>
14 </xml> 20 </xml>
15 <xml name="inputs"> 21 <xml name="inputs">
16 <param name="peak_table" type="data" format="csv,parquet"> 22 <param name="peak_table" type="data" format="csv,parquet">
58 using advanced methods. 64 using advanced methods.
59 65
60 The annotation process generates all possible compound-adduct pairs and matches those pairs to the measured 66 The annotation process generates all possible compound-adduct pairs and matches those pairs to the measured
61 peaks. A compound-adduct pair is pronounced as a match to a certain peak when the difference of their masses are 67 peaks. A compound-adduct pair is pronounced as a match to a certain peak when the difference of their masses are
62 withing some tolerance. 68 withing some tolerance.
69
70 Then, a score and a confidence level is assigned to each match based on peak correlation
71 clustering, metabolite pathway associations, adducts expectations, and isotope conformations.
63 ]]> 72 ]]>
64 </token> 73 </token>
65 <xml name="citations"> 74 <xml name="citations">
66 <citation type="doi">10.1021/acs.analchem.6b01214</citation> 75 <citation type="doi">10.1021/acs.analchem.6b01214</citation>
67 </xml> 76 </xml>