A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS

Abstract

A pipeline for the analysis of GC×GC-MS data is presented. The pipeline consists of retention index matching that improves compound identification as well as several methods for removing background compounds of no interest and column bleed. The efficacy of retention index matching is demonstrated via sample mixtures of 26, 26, and 23 compounds. The pipeline in practice is able to reduce the number of matched compounds by half even with lenient screening parameters.