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Since the workflow might have to be extended in the future, it would be good to split the whole workflow into the individual steps as standalone galaxy tools, similar to XCMS. This can already be done nicely with the clear structure in the refactored version.
Tools:
Compute peak modules
Simple annotation / database matching - should ideally be identical to only simple annotation as implemented currently
Retention time clustering
Mass defect computation
Isotope detection
Chemical score computation
Pathway computation
Computation of confidence levels
Filtering of duplicates & boosting of expected compounds (suspect screening)
The text was updated successfully, but these errors were encountered:
Since the workflow might have to be extended in the future, it would be good to split the whole workflow into the individual steps as standalone galaxy tools, similar to XCMS. This can already be done nicely with the clear structure in the refactored version.
Tools:
The text was updated successfully, but these errors were encountered: