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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|
|Pages:||pp. 10 - 16|
|Keywords:||alignment, chromatography, metabolomics, registration, retention time, warping|
|Research Areas:||Biological Product Characterization, Mass Spectrometry, Statistics, Separation Science|
|DOI:||http://dx.doi.org/10.1016/j.aca.2014.07.004 (Note: May link to a non-U.S. Government webpage)|
|PDF version:||Click here to retrieve PDF version of paper (694KB)|