A dynamic programming approach for the alignment of signal peaks in multiple gas chromatography-mass spectrometry experiments |
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| Authors: | Mark D Robinson David P De Souza Woon Wai Keen Eleanor C Saunders Malcolm J McConville Terence P Speed Vladimir A Likić |
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| Affiliation: | (1) The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, VIC, 3050, Australia;(2) Department of Medical Biology, University of Melbourne, Parkville, VIC, 3010, Australia;(3) Department of Biochemistry and Molecular Biology, Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Royal Parade, Parkville, VIC, 3010, Australia;(4) Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Royal Parade, Parkville, 3010, Australia;(5) Department of Statistics, University of California, Berkeley, CA 94720-3860, USA |
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| Abstract: | Background Gas chromatography-mass spectrometry (GC-MS) is a robust platform for the profiling of certain classes of small molecules in biological samples. When multiple samples are profiled, including replicates of the same sample and/or different sample states, one needs to account for retention time drifts between experiments. This can be achieved either by the alignment of chromatographic profiles prior to peak detection, or by matching signal peaks after they have been extracted from chromatogram data matrices. Automated retention time correction is particularly important in non-targeted profiling studies. |
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