Mercurial > repos > recetox > october_recetox_xmsannotator_advanced
comparison macros.xml @ 17:24034fff44e0 draft default tip
"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 |
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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> |