Algorithm for Automatic Peak Detection and Quantification for GC-IMS Spectra

Abstract

Ion Mobility Spectrometry with a coupled Gas Chromatography (GC-IMS) pre-separation is an analytical technique suitable for detection of volatile organic compounds (VOCs) in complex sample matrices (indoor & outdoor air, breath samples, food, beverages, microbial cultures, etc.). Its outstanding sensitivity allows in-situ analysis of a very large range of organic compounds at low concentrations with detection limits typically in the low ppb or even ppt level. Automatic detection and quantification of VOCs through GC-IMS spectra is challenging and the lack of computational methodologies able to detect, quantify and deconvolute overlapped peaks are still scarce and diminished. In this work we present a preliminary algorithm and still in development for automatically identify and quantify VOC peaks directly from the spectra matrix with an established threshold, a noise filter, Reactive Ion Peak (RIP) measurements. Herein, proposed tools may be very useful for quick automatic detection and quantification of compounds in GC-IMS spectra.