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.


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:

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