Automated unmixing of comprehensive two-dimensional chemical separations with mass spectrometry

Min Chen, Stephen E. Reichenbach, Jiazheng Shi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

This paper proposes techniques to automate unmixing of coeluted chemicals in data produced by comprehensive two-dimensional gas chromatography (GCxGC) coupled with mass spectrometry (MS). The approach consists of three steps: i) measure the pureness of a region of interest, ii) count and locate the peak points of underlying compounds in impure regions, and iii) unmix the region into pure compounds using parallel factor analysis (PARAFAC). This approach has parametric controls that allow tuning to balance demands for performance and computational efficiency. Experiments with real and simulated data demonstrate the approach is effective in automating the analysis of coelutions in GCxGC/MS.

Original languageEnglish (US)
Title of host publication2005 IEEE International Conference on Electro Information Technology
StatePublished - 2005
Event2005 IEEE International Conference on Electro Information Technology - Lincoln, NE, United States
Duration: May 22 2005May 25 2005

Publication series

Name2005 IEEE International Conference on Electro Information Technology
Volume2005

Conference

Conference2005 IEEE International Conference on Electro Information Technology
CountryUnited States
CityLincoln, NE
Period5/22/055/25/05

ASJC Scopus subject areas

  • Engineering(all)

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  • Cite this

    Chen, M., Reichenbach, S. E., & Shi, J. (2005). Automated unmixing of comprehensive two-dimensional chemical separations with mass spectrometry. In 2005 IEEE International Conference on Electro Information Technology [1627049] (2005 IEEE International Conference on Electro Information Technology; Vol. 2005).