Separation of Chromatographic Co-Eluted Compounds by Clustering and by Functional Data Analysis.

ABSTRACT: Peak overlapping is a common problem in chromatography, mainly in the case of complex biological mixtures, i.e., metabolites. Due to the existence of the phenomenon of co-elution of different compounds with similar chromatographic properties, peak separation becomes challenging. In this paper, two computational methods of separating peaks, applied, for the first time, to large chromatographic datasets, are described, compared, and experimentally validated. The methods lead from raw observations to data that can form inputs for statistical analysis. First, in both methods, data are normalized by the mass of sample, the baseline is removed, retention time alignment is conducted, and detection of peaks is performed. Then, in the first method, clustering is used to separate overlapping peaks,

SUBMITTER: Sawikowska A 

PROVIDER: S-EPMC8065729 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature