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.
Code will generate following two new directories:
annotated_mf_tables: This has individual files with formula hits
aligned_molecular_formula_table: This provides an aggregation of molecular formula at the aligned table level
See an example output here: