NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.
Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.
An official website of the United States government
Here’s how you know
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 chromatograms 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.
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 October 9, 2025)