# HG changeset patch # User recetox # Date 1607916824 0 # Node ID 47185b5abe9e1bcc5e7de9a0f816053f6f18acf5 # Parent 6b2b2b83b46cf0bc65c560a7f6b5c9eedf35a85d "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xmsannotator commit 339f3b1b1243f353dd3ed115ac66320fdd2d2b68" diff -r 6b2b2b83b46c -r 47185b5abe9e xmsannotator_advanced.xml --- a/xmsannotator_advanced.xml Thu Oct 08 08:01:18 2020 +0000 +++ b/xmsannotator_advanced.xml Mon Dec 14 03:33:44 2020 +0000 @@ -1,4 +1,4 @@ - + xmsannotator_macros.xml @@ -8,72 +8,140 @@ + + + + - - - + + + + + + Retention time tolerance in seconds for finding peaks derived from the same parent metabolite. + + +
-
- - - - - - - - + + + + Boost the scores of metabolites that not only belongs to the same pathway but also to the same + cluster. Otherwise, do not account for cluster membership. + + + + + + Require the presence of certain adducts for a high confidence match. By default, at least the + presence of an M+H adduct is required for a high confidence match. + + + + + + + Table of previously validated compounds to boost their scores and confidence levels. + The 1st column of the table must contain IDs of compounds. + The optional 2nd and 3rd columns may contain mz values and retention times. + + + + + + + Minimum number of adducts/isotopes to be present for a match to be considered as a high confidence match. + + + + + + Maximum number of adducts/isotopes to be present for a match to be considered as a high confidence match. + + + + + Whether to filter out low-scored multiple matcher or not. +
- + - + + +
diff -r 6b2b2b83b46c -r 47185b5abe9e xmsannotator_macros.xml --- a/xmsannotator_macros.xml Thu Oct 08 08:01:18 2020 +0000 +++ b/xmsannotator_macros.xml Mon Dec 14 03:33:44 2020 +0000 @@ -1,18 +1,44 @@ 1.3.2 - recetox/xmsannotator:1.3.2-recetox0 + recetox/xmsannotator:1.3.2-recetox2 - - - - + + + + mz and rt. + ]]> + + + + compound_id, monoisotopic_mass, and molecular_formula. + ]]> + + + + adduct, charge, mass, and n_molecules. + ]]> + + - + + + + + + + + Mass tolerance in ppm for database matching. + + - - 10.1021/acs.analchem.6b01214 - + 10.1021/acs.analchem.6b01214