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

Min Chen; Stephen E. Reichenbach; Jiazheng Shi

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

Min Chen, Stephen E. Reichenbach, Jiazheng Shi

Computer Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	2005 IEEE International Conference on Electro Information Technology
State	Published - 2005
Event	2005 IEEE International Conference on Electro Information Technology - Lincoln, NE, United States Duration: May 22 2005 → May 25 2005

Publication series

Name	2005 IEEE International Conference on Electro Information Technology
Volume	2005

Conference

Conference	2005 IEEE International Conference on Electro Information Technology
Country	United States
City	Lincoln, NE
Period	5/22/05 → 5/25/05

ASJC Scopus subject areas

Engineering(all)

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Cite this

Automated unmixing of comprehensive two-dimensional chemical separations with mass spectrometry. / Chen, Min; Reichenbach, Stephen E.; Shi, Jiazheng.

2005 IEEE International Conference on Electro Information Technology. 2005. 1627049 (2005 IEEE International Conference on Electro Information Technology; Vol. 2005).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Chen, M, Reichenbach, SE & 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, 2005 IEEE International Conference on Electro Information Technology, Lincoln, NE, United States, 5/22/05.

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