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Publication Citation: Pairwise Alignment of Chromatograms using a Fisher-Rao Metric

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Author(s): William E. Wallace; Anuj Srivastava; Kelly H. Telu; Yamil Simon;
Title: Pairwise Alignment of Chromatograms using a Fisher-Rao Metric
Published: September 02, 2014
Abstract: 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.
Citation: Analytica Chimica ACTA
Volume: 841
Pages: pp. 10 - 16
Keywords: alignment, chromatography, metabolomics, registration, retention time, warping
Research Areas: Biological Product Characterization, Separation Science, Statistics, Mass Spectrometry
DOI:  (Note: May link to a non-U.S. Government webpage)
PDF version: PDF Document Click here to retrieve PDF version of paper (694KB)