sets-workflow: Sets workflows

In rickhelmus/patRoon: Workflows for Mass-Spectrometry Based Non-Target Analysis

Sets workflows

Description

With sets workflows in patRoon a complete non-target (or suspect) screening workflow is performed with sample analyses that were measured with different MS methods (typically positive and negative ionization).

Details

The analyses files that were measured with a different method are grouped in sets. In the most typical case, there is a "positive" and "negative" set, for the positively/negatively ionized data, respectively. However, other distinctions than polarity are also possible (although currently the chromatographic method should be the same between sets). A sets workflow is typically initiated with the makeSet method. The handbook contains much more details about sets workflows.

See Also

makeSet to initiate sets workflows, workflowStepSet, the ⁠Sets workflows⁠ sections in other documentation pages and the patRoon handbook.

rickhelmus/patRoon documentation built on Nov. 22, 2024, 3:11 p.m.