TY - GEN
T1 - Automated unmixing of comprehensive two-dimensional chemical separations with mass spectrometry
AU - Chen, Min
AU - Reichenbach, Stephen E.
AU - Shi, Jiazheng
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:33947100349
SN - 0780392329
SN - 9780780392328
T3 - 2005 IEEE International Conference on Electro Information Technology
BT - 2005 IEEE International Conference on Electro Information Technology
T2 - 2005 IEEE International Conference on Electro Information Technology
Y2 - 22 May 2005 through 25 May 2005
ER -