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Serious Retention Time Alignment Strategy for UPLC-QTOF


  We develope a novel strategy by taking full advantage of information of endogenous metabolites for serious time shift alignment in UPLC-QTOF. First, a new landmark extraction algorithm was developed to screen endogenous metabolites with multiple fragment ions. A rough time shift correction was performed by our modified dynamic programing algorithm. Second, a new precise algorithm was implemented to align extracted ion chromatogram (EIC) peaks by maximizing the Pearson correlation coefficients between the test sample and the reference. Third, an efficient nearest connecting strategy was proposed for component registration to cluster components from different metabolites.

  Matlab code:

  Datasets download:
Mixture-Dataset Plant-Dataset