tp_frag_matching

R Workflow for matching predicted fragments for MP biotransformation products to measured HRMS data

This workflow is consists of 8 steps for the processing of high-resolution mass spectrometry data to match predicted and matching fragments

Step 1: Begin by clearing the workspace and installing required R packages

Step 2: Upload required data into working directory

long reports (excel), mxXML files, and a database of in-silico predicted fragments (excel) files are needed

Step 3: Define functions used for organizing MS2 data and long reports with sample names

Step 4: Begin setting up loops for analysis - one for TPs and one for samples

Step 5: Preallocate resulting dataframes (sam.df and frags.df)

Step 6: Run fragment-matching for-loop

Step 7: Export results as csv files

Step 8: Export results as a formatted Excel Workbook