Variable penalty dynamic time warping code for aligning mass spectrometry chromatograms in R

Abstract

Aligment of mass spectrometry (MS) chromatograms is sometimes required prior to sample comparison and data analysis. Without alignment, direct comparison of chromatograms would lead to inaccurate results. We demonstrate a new method for computing a high quality alignment of full length MS chromatograms using variable penalty dynamic time warping. This method aligns signals using local linear shifts without excessive warping that can alter the shape (and area) of chromatogram peaks. The software is available as the R package VPdtw on the Comprehensive R Archive Network and we highlight how one can use this package here.