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README.md

GCxGC-MS alignment algorithm

This algorithm is used to align GCxGC-MS chromatograms according to the method of Zushi et al., 2017. The algorithm is programmed in Matlab, and it represents an adaptation of a previous method to multivariate detectors. For univariate detector data, please refer to the method of: Gros et al., 2012. That you can obtain at: https://github.com/jsarey/GCxGC-alignment. To learn how to use the program, see the documentation for users.

Please cite the following articles when publishing any results obtained by use of this software:
- Zushi, Y., Gros, J., Tao, Q., Reichenbach, S. E., Hashimoto, S., Arey, J. S., “Pixel-by-pixel correction of retention time shifts in chromatograms from comprehensive two-dimensional gas chromatography coupled to high resolution time-of-flight mass spectrometry”, Journal of Chromatography A 2017, vol 28, p 121-129.
- Gros, J., Nabi, D., Dimitriou-Christidis, P., Rutler, R., Arey, J. S., “Robust algorithm for aligning two-dimensional chromatograms”, Anal. Chem. 2012, vol 84, p 9033-9040.

Author contacts:
Jonas Gros, gros.jonas@gmail.com
Yasuyuki Zushi, zushi.yasuyuki@aist.go.jp
J. Samuel Arey, arey@alum.mit.edu

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algorithm for aligning GCxGC-MS chromatograms (Zushi et al., 2017)

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