Feature Based Retention Time Alignment for Improved HDX MS Analysis

Application Note

Abstract

An algorithm for retention time alignment of mass shifted hydrogen-deuterium exchange (HDX) data based on an iterative distance minimization procedure is described. The algorithm performs pairwise comparisons in an iterative fashion between a list of features from a reference file and a file to be time aligned to calculate a retention time mapping function. Features are characterized by their charge, retention time and mass of the monoisotopic peak. The algorithm is able to align datasets with mass shifted features, which is a prerequisite for aligning hydrogen-deuterium exchange mass spectrometry datasets. Confidence assignments from the fully automated processing of a commercial HDX software package are shown to benefit significantly from retention time alignment prior to extraction of deuterium incorporation values.

Key words

Hydrogen deuterium exchange Chromatographic alignment Retention time correction Isotopic cluster Fitting Mass spectrometry 

Supplementary material

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Copyright information

© American Society for Mass Spectrometry 2013

Authors and Affiliations

  1. 1.Genomics Institute of the Novartis Research FoundationSan DiegoUSA
  2. 2.OREIRancho Santa FeUSA

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