A dynamic programming approach for the alignment of signal peaks in multiple gas chromatography-mass spectrometry experiments

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. Results: A new approach for matching signal peaks based on dynamic programming is presented. The proposed approach relies on both peak retention times and mass spectra. The alignment of more than two peak lists involves three steps: (1) all possible pairs of peak lists are aligned, and similarity of each pair of peak lists is estimated; (2) the guide tree is built based on the...

• Type: Journal
• Year: 2007
• Where: BMCBI
• Authors: Mark D. Robinson, David P. De Souza, Woon Wai Keen, Eleanor C. Saunders, Malcolm J. McConville, Terence P. Speed, Vladimir A. Likic
• Keywords: BMCBI 2007, Guide Tree, Peak Lists, Retention Times