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Pairwise Alignment of Chromatograms using a Fisher-Rao Metric



William E. Wallace, Anuj Srivastava, Kelly H. Telu, Yamil Simon


A new approach to aligning chromatograms is introduced and applied to examples of metabolite identification by liquid chromatography mass spectrometry (LC MS). A square root representation of the chromatogram’s derivative coupled with a Fisher Rao Riemannian metric enables the computation of relative differences between chromatograms. Minimization of these differences brings the chromatograms into alignment. Application to a complex sample, NIST Standard Reference Material 1950 Metabolites in Human Plasma, analyzed by two different LC MS methods is described.
Analytica Chimica ACTA


alignment, chromatography, metabolomics, registration, retention time, warping


Wallace, W. , Srivastava, A. , Telu, K. and Simon, Y. (2014), Pairwise Alignment of Chromatograms using a Fisher-Rao Metric, Analytica Chimica ACTA, [online], (Accessed April 13, 2024)
Created September 2, 2014, Updated November 10, 2018