Simplex focusing of retention times and latent variable projections of chromatographic profiles

Pre-processing of chromatograms giving digital profiles which can be directly utilized as input data in projection methods is outlined. The methods include a new procedure for retention time adjustment using a simplex method for the optimization of the cross-correlation between target peaks. A graphically assisted method is used for the reduction of data. The pre-processing methods were tested on real data from four different chromatographic analyses. Latent variable projection methods are introduced as a toolbox for quantitative and qualitative interpretation of chromatographic profiles. Different chromatographic drifts which influence the latent variable models were identified. Pre-processed profiles analyzed with projection methods enable to: (1) quantitatively utilize one-dimensional chromatograms from several samples, (2) extract quantitative information from overlapping peaks, (3) obtain information from complex chromatograms without peak identification, and (4) make visual interpretations of the profiles. Andersson, R. and Hamalainen, M.D., 1994. Simplex focusing of retention times and latent variable projections of chromatographic profiles. Chemometrics and Intelligent Laboratory Systems, 22: 49–61.

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