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.
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