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 .

install.packages("IDSL.UFAx")

STEP2: Prepare the input parameter file

UFAx_parameters_exhausative_chemical_enumeration.xlsx

STEP3: Run the UFAx workflow


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