Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Pairwise Alignment of Chromatograms using a Fisher-Rao Metric

Published

Author(s)

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

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

Keywords

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

Citation

Wallace, W. , Srivastava, A. , Telu, K. and Simon, Y. (2014), Pairwise Alignment of Chromatograms using a Fisher-Rao Metric, Analytica Chimica ACTA, [online], https://doi.org/10.1016/j.aca.2014.07.004 (Accessed April 13, 2024)
Created September 2, 2014, Updated November 10, 2018