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.
Citation: Analytica Chimica ACTA
Pub Type: Journals
alignment, chromatography, metabolomics, registration, retention time, warping