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Pairwise alignment of chromatograms using an extended Fisher-Rao metric
W E Wallace1, A Srivastava2, K H Telu1
1Chemical Sciences Division, National Institute of Standards and Technology, 100 Bureau Drive Stop 8320, Gaithersburg, MD 20899-8320, USA.
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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