# HG changeset patch
# User recetox
# Date 1635500953 0
# Node ID e2e2e455fcfb09a11df4ae66c6605a3bb53207b9
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox-xmsannotator commit c60206d37ba8fef418ba2a2bfcb4d3b8a70ab8c3"
diff -r 000000000000 -r e2e2e455fcfb macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Fri Oct 29 09:49:13 2021 +0000
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+ 0.9.0
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+ recetox/recetox-xmsannotator:october4
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+ mz and rt.
+ Columns for feature intensity in a sample have to start with intensity.
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+ ]]>
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+ compound_id, monoisotopic_mass, and molecular_formula.
+ ]]>
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+ adduct, charge, mass, and n_molecules.
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+ Mass tolerance in ppm for database matching.
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+ 10.1021/acs.analchem.6b01214
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diff -r 000000000000 -r e2e2e455fcfb october_recetox_xmsannotator_advanced.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/october_recetox_xmsannotator_advanced.xml Fri Oct 29 09:49:13 2021 +0000
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+ annotate peak intensity table including scores and confidence levels
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+ macros.xml
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+ Retention time tolerance in seconds for finding peaks derived from the same parent compound.
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+ Correlation threshold between peaks to qualify as adducts/isotopes of the same metabolite.
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+ The minimum number of nodes to be considered as a cluster.
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+ Deep split provides a rough control over sensitivity to cluster splitting. The higher the value,
+ the more and smaller clusters will be produced (see WGCNA package documentation).
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+ Network type parameter affects how the network's adjacency matrix is created from the correlation
+ matrix (see WGCNA package documentation).
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+ 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.
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+ Minimum number of adducts/isotopes to be present for a match to be considered as a high confidence match.
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+ Maximum number of adducts/isotopes to be present for a match to be considered as a high confidence match.
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+ Whether to filter out low-scored multiple matcher or not.
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