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Conference Papers Year : 2020

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.
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hal-03741534 , version 1 (01-08-2022)

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Jorge M. Fernandes, Valentina Vassilenko, Paulo Santos. Algorithm for Automatic Peak Detection and Quantification for GC-IMS Spectra. 11th Doctoral Conference on Computing, Electrical and Industrial Systems (DoCEIS), Jul 2020, Costa de Caparica, Portugal. pp.369-377, ⟨10.1007/978-3-030-45124-0_35⟩. ⟨hal-03741534⟩
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