Pairwise Alignment of Chromatograms using a Fisher-Rao Metric
William E. Wallace, Anuj Srivastava, Kelly H. Telu, Yamil Simon
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.
, Srivastava, A.
, Telu, K.
and Simon, Y.
Pairwise Alignment of Chromatograms using a Fisher-Rao Metric, Analytica Chimica ACTA, [online], https://doi.org/10.1016/j.aca.2014.07.004
(Accessed June 5, 2023)