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BiPACE 2D—graph-based multiple alignment for comprehensive 2D gas chromatography-mass spectrometry

Nils Hoffmann, Mathias Wilhelm, Anja Doebbe, Karsten Niehaus, Jens Stoye
2013 Computer applications in the biosciences : CABIOS  
Motivation: Comprehensive 2D gas chromatography-mass spectrometry is an established method for the analysis of complex mixtures in analytical chemistry and metabolomics.  ...  Results: We describe BIPACE 2D, an automated algorithm for retention time alignment of peaks from 2D gas chromatography-mass spectrometry experiments and evaluate it on three previously published datasets  ...  ACKNOWLEDGMENTS The authors would like to thank the reviewers for their valuable comments and suggestions.  ... 
doi:10.1093/bioinformatics/btt738 pmid:24363380 fatcat:i2xyulfd6vhknhrhc363qah6i4

RGCxGC toolbox: an R-package for data processing in comprehensive two-dimensional gas chromatography-mass spectrometry

Cristian Quiroz-Moreno, Mayra Fontes Furlan, João Raul Belinato de Souza, Fabio Augusto, Guilherme L. Alexandrino, Noroska G.S. Mogollón
2020 Microchemical journal (Print)  
Comprehensive two-dimensional gas chromatography (GC×GC) offers detailed chemical information about volatile and semivolatile analytes from complex samples.  ...  The pre-processing algorithms perform signal smoothing, baseline correction, and peak alignment, while the multivariate analysis is done through Multiway Principal Component Analysis (MPCA).  ...  time warping (DTW) [17] , distance and spectrum correlation optimization (DISCO and DISCO2) [18, 19] , graph-based multiple alignment (BIPACE 2D) [20] .  ... 
doi:10.1016/j.microc.2020.104830 fatcat:idttyhmfv5htbezex3utirl7be