Chemometric methods for evaluation of chromatographic separation quality from two-way data - A review

Most traditional chromatographic separation criteria or response functions are defined on chromatograms recorded by single-channel detectors, e.g. a spectrometer measuring the absorbance at a single wavelength or a thermal conductivity detector. When the peaks are seriously overlapped, usually there is a lack of the information concerning the total number of chemical components, overlap degree of the peaks and peak purity. Such information characterizes some crucial aspects of separation process and lack of it will lead to an inaccurate and misleading evaluation of separation quality as well as some computational ambiguity for many traditional response functions. In contrast, hyphenated chromatography-(multi-channel) spectroscopy instruments together with chemometric methods will largely increase the information content available in chromatographic detection. Such information, if properly used, can cast a new light on evaluation of chromatographic separation quality. The main objective of this article is to review chemometric methods devoted to estimation of the number of chemical components, determination of elution sequence and assessment of peak purity. Some newly defined response functions or separation criteria based on extracted information by chemometric methods are also introduced. The methods reviewed are limited to those for treating two-way data obtained by hyphenation of high-performance liquid chromatography with multi-channel detectors. We prefer to provide a comprehensive view of such methods rather than present a full list of all the methods developed. Further details of some important methods are touched upon in favor of employment and understanding of them by researchers not very familiar with chemometrics. (C) 2008 Elsevier B.V. All rights reserved.