Set of scripts used to process direct infusion mass spectrometry data as described in the associated paper. Scripts written and run using Wolfram Mathematica (confirmed with versions 10.2 to 11.1). Assumes raw data matches format produced by a LTQ Orbitrap Velos mass spectrometer and exported by the proprietary software (Xcalibur) to a comma-separated values (.csv) file. The .csv files are the expected input into the Mathematica scripts.