Articles | Volume 15, issue 17
Research article
05 Sep 2022
Research article |  | 05 Sep 2022

Comprehensive detection of analytes in large chromatographic datasets by coupling factor analysis with a decision tree

Sungwoo Kim, Brian M. Lerner, Donna T. Sueper, and Gabriel Isaacman-VanWertz

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Cited articles

Amigo, J. M., Popielarz, M. J., Callejon, R. M., Morales, M. L., Troncoso, A. M., Petersen, M. A., and Toldam-Andersen, T. B.: Comprehensive analysis of chromatographic data by using PARAFAC2 and principal components analysis, J. Chromatogr. A, 1217, 4422–4429,, 2010. 
Anderson, A. H., Gibb, T. C., and Littlewood, A. B.: Computer Resolution of Unresolved Convoluted Gas-Chromatographic Peaks, J. Chromatogr. Sci., 8, 640–646,, 1970. 
Apel, E. C., Hills, A. J., Lueb, R., Zindel, S., Eisele, S., and Riemer, D. D.: A fast-GC/MS system to measure C2 to C4 carbonyls and methanol aboard aircraft, J. Geophys. Res., 108, 8794,, 2003. 
Bertsch, W.: Two-Dimensional Gas Chromatography. Concepts, Instrumentation, and Applications – Part 1: Fundamentals, Conventional Two-Dimensional Gas Chromatography, Selected Applications, J. High Res. Chromatog., 22, 647–665,<647::AID-JHRC647>3.0.CO;2-V, 1999. 
Blaško, J., Kubinec, R., Ostrovský, I., Pavlíková, E., Krupčík, J., and Soják, L.: Chemometric deconvolution of gas chromatographic unresolved conjugated linoleic acid isomers triplet in milk samples, J. Chromatogr. A, 1216, 2757–2761,, 2009. 
Short summary
Atmospheric samples can be complex, and current analysis methods often require substantial human interaction and discard potentially important information. To improve analysis accuracy and computational cost of these large datasets, we developed an automated analysis algorithm that utilizes a factor analysis approach coupled with a decision tree. We demonstrate that this algorithm cataloged approximately 10 times more analytes compared to a manual analysis and in a quarter of the analysis time.