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

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

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.

Original languageEnglish
Title of host publicationTechnological Innovation for Life Improvement - 11th IFIP WG 5.5/SOCOLNET Advanced Doctoral Conference on Computing, Electrical and Industrial Systems, DoCEIS 2020, Proceedings
EditorsLuis M. Camarinha-Matos, Nastaran Farhadi, Fábio Lopes, Helena Pereira
Place of PublicationCham
PublisherSpringer
Pages369-377
Number of pages9
ISBN (Electronic)978-3-030-45124-0
ISBN (Print)978-3-030-45123-3
DOIs
Publication statusPublished - 2020
Event11th Advanced Doctoral Conference on Computing, Electrical and Industrial Systems, DoCEIS 2020 - Costa de Caparica, Portugal
Duration: 1 Jul 20203 Jul 2020

Publication series

NameIFIP Advances in Information and Communication Technology
PublisherSpringer
Volume577
ISSN (Print)1868-4238
ISSN (Electronic)1868-422X

Conference

Conference11th Advanced Doctoral Conference on Computing, Electrical and Industrial Systems, DoCEIS 2020
CountryPortugal
CityCosta de Caparica
Period1/07/203/07/20

Keywords

  • Algorithm
  • Automation
  • Gas Chromatography (GC)
  • Ion Mobility Spectrometry (IMS)
  • Peak detection
  • Quantification
  • Volatile Organic Compounds (VOCs)

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