Fast parametric time warping of peak lists

R Wehrens, TG Bloemberg, Paul Eilers

Research output: Contribution to journalArticleAcademicpeer-review

34 Citations (Scopus)

Abstract

Alignment of peaks across samples is a difficult but unavoidable step in the data analysis for all analytical techniques containing a separation step like chromatography. Important application examples are the fields of metabolomics and proteomics. Parametric time warping (PTW) has already shown to be very useful in these fields because of the highly restricted form of the warping functions, avoiding overfitting. Here, we describe a new formulation of PTW, working on peak-picked features rather than on complete profiles. Not only does this allow for a much more smooth integration in existing pipelines, it also speeds up the (already among the fastest) algorithm by orders of magnitude. Using two publicly available datasets we show the potential of the new approach. The first set is a LC-DAD dataset of grape samples, and the second an LC-MS dataset of apple extracts.
Original languageUndefined/Unknown
Pages (from-to)3063-3065
Number of pages3
JournalBioinformatics
Volume31
Issue number18
DOIs
Publication statusPublished - 2015

Research programs

  • EMC NIHES-01-66-01

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