title: BARCHAN: Blob Alignment for Robust CHromatographic ANalysis.
abstract: Two-dimensional gas chromatography (GC×GC) plays a central role into the elucidation of complex samples. The automation of the identification of peak areas is of prime interest to obtain a fast and repeatable analysis of chromatograms. To determine the concentration of compounds or pseudo-compounds, templates of blobs are defined and superimposed on a reference chromatogram. The templates then need to be modified when different chromatograms are recorded. In this study, we present a chromatogram and template alignment method based on peak registration called BARCHAN. Peaks are identified using a robust mathematical morphology tool. The alignment is performed by a probabilistic estimation of a rigid transformation along the first dimension, and a non-rigid transformation in the second dimension, taking into account noise, outliers and missing peaks in a fully automated way. Resulting aligned chromatograms and masks are presented on two datasets. The proposed algorithm proves to be fast and reliable. It significantly reduces the time to results for GC×GC analysis.
authors.affiliation: IFP Energies nouvelles, 1-4 avenue de Bois-Préau, 92500 Rueil-Malmaison, France.
authors.forename: Camille
authors.initials: C
authors.lastname: Couprie
authors.affiliation: IFP Energies nouvelles, 1-4 avenue de Bois-Préau, 92500 Rueil-Malmaison, France; University Paris-Est, LIGM, ESIEE Paris, F-93162 Noisy-le-Grand, France. Electronic address: laurent.duval@ifpen.fr.
authors.forename: Laurent
authors.initials: L
authors.lastname: Duval
authors.affiliation: IFP Energies nouvelles, Rond-Point de l'échangeur de Solaize, BP3, F-69360 Solaize, France.
authors.forename: Maxime
authors.initials: M
authors.lastname: Moreaud
authors.affiliation: IFP Energies nouvelles, Rond-Point de l'échangeur de Solaize, BP3, F-69360 Solaize, France.
authors.forename: Sophie
authors.initials: S
authors.lastname: Hénon
authors.affiliation: IFP Energies nouvelles, Rond-Point de l'échangeur de Solaize, BP3, F-69360 Solaize, France.
authors.forename: Mélinda
authors.initials: M
authors.lastname: Tebib
authors.affiliation: IFP Energies nouvelles, Rond-Point de l'échangeur de Solaize, BP3, F-69360 Solaize, France.
authors.forename: Vincent
authors.initials: V
authors.lastname: Souchon
mesh_terms: D000465:Algorithms; D001331:Automation; D002849:Chromatography, Gas / Q000379:methods*
keywords: Automation; Chemometrics; Comprehensive two-dimensional gas chromatography; Data alignment; GC×GC; Peak registration