Exhaustive Enumeration

This is a controlled combinatorial explosion to find molecular formula for peaks that were left un-assigned by the database and ECS approaches. It uses combinatorial sub-set sum solutions using 16 selected atoms for one m/z value. This is a slow process and should only be used for one file at time.

Follow these steps.

STEP1: Install the UFAx secondary package .


STEP2: Prepare the input parameter file


STEP3: Run the UFAx workflow


IDSL.UFAx::UFAx_workflow(spreadsheet = "name of the parameter xlsx file.xlsx")