title: Pairwise alignment of chromatograms using an extended Fisher-Rao metric.
abstract: A conceptually new approach for aligning chromatograms is introduced and applied to examples of metabolite identification in human blood plasma by liquid chromatography-mass spectrometry (LC-MS). A square-root representation of the chromatogram's derivative coupled with an extended Fisher-Rao metric enables the computation of relative differences between chromatograms. Minimization of these differences using a common dynamic programming algorithm brings the chromatograms into alignment. Application to a complex sample, National Institute of Standards and Technology (NIST) Standard Reference Material 1950, Metabolites in Human Plasma, analyzed by two different LC-MS methods having significantly different ranges of elution time is described.
authors.affiliation: Chemical Sciences Division, National Institute of Standards and Technology, 100 Bureau Drive Stop 8320, Gaithersburg, MD 20899-8320, USA. Electronic address: William.Wallace@nist.gov.
authors.forename: W E
authors.initials: WE
authors.lastname: Wallace
authors.affiliation: Statistical Engineering Division, National Institute of Standards and Technology, 100 Bureau Drive Stop 8980, Gaithersburg, MD 20899-8980, USA; Department of Statistics, Florida State University, Tallahassee, FL, USA.
authors.forename: A
authors.initials: A
authors.lastname: Srivastava
authors.affiliation: Chemical Sciences Division, National Institute of Standards and Technology, 100 Bureau Drive Stop 8320, Gaithersburg, MD 20899-8320, USA.
authors.forename: K H
authors.initials: KH
authors.lastname: Telu
authors.affiliation: Biomolecular Measurement Division, National Institute of Standards and Technology, 100 Bureau Drive Stop 8362, Gaithersburg, MD 20899-8362, USA.
authors.forename: Y
authors.initials: Y
authors.lastname: Simón-Manso
mesh_terms: D000465:Algorithms; D001774:Blood Chemical Analysis / Q000379:methods*; D002851:Chromatography, High Pressure Liquid / Q000592:standards*; D006801:Humans; D013223:Statistics as Topic
keywords: Alignment; Chromatography; Metabolomics; Registration; Retention time; Warping