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Optimizing the process of reference selection for correlation optimised warping (COW) and interval correlation shifting (icoshift) analysis: Automatizing the chromatographic alignment procedure

Abstract

In order to ensure that results of chromatographic data analysis workflow are well within the chemical and biological premises same chromatographic peak must be present at the same position for all the analysed samples. Correlation optimised warping (COW) and interval correlation shifting (icoshift) algorithm are the two most commonly used approach that is used to correct the drifts in the peak position. Both the approaches work with different algorithms, COW works on expansion and compression approach whereas icoshift work on insertion and deletion approach. Both the approaches have their pros and cons. However, both the methods suffer with the problem associated with the selection of the proper reference sample. There are several ways of selecting a reference sample but none of them provides an unambiguous choice. Often, the selection of inappropriate sample as the reference makes the whole alignment exercises a laborious task with very little success in correcting the drifts in peak position. An unambiguous reference selection procedure is the current prime requirement in the area of proteomics, metabolomics, and food industry that uses chromatographic based analytical procedures. The present work addresses this issue by taking the advantage of the fact that chromatographic peak can be approximated using the Gaussian function and proposes an approach that involves synthesis of reference chromatogram using the Gaussian function for the subsequent COW and icoshift analysis. The proposed approach is successfully validated using the simulated as well as real life chromatograms and the obtained results are evaluated by means of several statistical parameters. The results clearly show that proposed approach can reduce the ambiguity in the selection of reference chromatogram and can speed up and automatize the whole alignment procedure.

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Publication details

The article was received on 02 Oct 2017, accepted on 27 Nov 2017 and first published on 27 Nov 2017


Article type: Paper
DOI: 10.1039/C7AY02340E
Citation: Anal. Methods, 2017, Accepted Manuscript
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    Optimizing the process of reference selection for correlation optimised warping (COW) and interval correlation shifting (icoshift) analysis: Automatizing the chromatographic alignment procedure

    K. Kumar, Anal. Methods, 2017, Accepted Manuscript , DOI: 10.1039/C7AY02340E

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