Correction of chromatographic peak drifts using Kullback-Leibler assisted divergence minimised warping (DMW) technique

The drift in the retention time point of the chromatographic peaks is an inevitable problem. It essentially means that same molecule in two chromatographic runs elute at different time points making the analysis a challenging task. To address this issue, present work introduces divergence minimised warping (DMW) approach that can serve as a swift and computationally economical means of correcting the retention time point drifts. The proposed approach is based on the Kullback-Leibler (KL) divergence algorithm that allows measuring the difference between two distributions. The proposed approach also involves the normalising step to ensure that intense peaks do not bias the alignment outcome. The utility and working scheme of DMW approach is successfully demonstrated by aligning the simulated chromatograms with non-linear drifts in the peak positions. DMW approach is also successfully used to align the real life chromatograms with co-eluting peaks. The obtained results clearly suggest that proposed approach could be a useful alignment tool that can be integrated in the data analysis packages to ensure that chromatographic peaks are analysed on the correct time axis.

Automated summary

The study introduces the divergence minimised warping (DMW) approach to address the drift in retention time points in chromatographic peaks, based on the KL divergence algorithm and involving a normalising step, successfully aligning simulated and real chromatograms, demonstrating its practicality as an alignment tool.