Matching Molecular Formula

To annotate individual and aligned peak list from the IDSL.IPA with molecular formulas, IDSL.UFA need parameters in this excel sheet format. Then, run the below code.

library(IDSL.UFA)

UFA_workflow(spreadsheet = "name of the parameter excel file")

Code will generate following two new directories:

  1. annotated_mf_tables: This has individual files with formula hits

  2. aligned_molecular_formula_table: This provides an aggregation of molecular formula at the aligned table level

See an example output here:

( https://zenodo.org/record/5804527#.YerNF9VKipo )