NIST logo

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

NIST Authors in Bold

Author(s): William E. Wallace III; 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: http://dx.doi.org/10.1016/j.aca.2014.07.004  (Note: May link to a non-U.S. Government webpage)
PDF version: PDF Document Click here to retrieve PDF version of paper (694KB)