Evaluating complex backgrounds that may cause ambiguities in the measurement of metabolites. This tool first filters a list of identified metabolites to remove steroisomers (using the Inchikey) and the given experimental conditions. This filtered list is then used to profile different methods for unique transitions as follows using MS1 and MS2 windows with the mentioned filters to identify the number of unique ion signatures (UIS) per molecular id (mol_id).
srmcollidermetabo.py - main analysis script
mainrun17.py, mainrun20sub.py - profiling MS methods using NIST 17 and validating using novel compounds in NIST 20 respectively
libsize17.py - saturation analyses based on matrix complexity using NIST 17
transnum17.py - saturation analyses based on transition number used for UIS using NIST 17
CE17.py - finding pairwsie-optimal collision energies (POCE) per compound using NIST 17 (Q-TOF instruments)
CE17_hcd.py and CE17_qtof.py - comparing POCE groups for overlapping compounds measured using Q-TOF and HCD instruments
mainrun17_hcd & mainrun17_it.py - comparing profiling for overlapping compounds from instruments using HCD vs CID (IT-FT)
plots.py - plotting script for manuscript