Application of chemometrics to the interpretation of analytical separations data

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  • Interesting real-world samples are almost always present as mixtures containing the analyte(s) of interest and a matrix of components that are irrelevant to answering the analytical question at hand. Additionally, the compounds comprising the matrix are usually present in far greater abundance (both number and concentration) than the analytes of interest, making quantification or even detection of these analytes difficult if not impossible. When tasked with these types of samples, analysts turn to some form of separations technique such as gas or liquid chromatography (GC or LC) or capillary electrophoresis (CE) so that individual components in each sample may be quantified. More recently, more complex analytical questions are being probed, for example profiling blood or urine to identify a disease state or ascertaining the geographic origin of a food/beverage sample. These tasks often go beyond the simple quantification of one or two analytes in a sample. For these and other similar questions, separations scientists are turning more often to chemometric tools as a means of visualizing and interpreting the rich data that they obtain from their separations systems. Here we present a brief overview of separations approaches, with a focus on the data that are derived from different methods and on phenomena in the separations approach that lead to challenges in data interpretation. This is followed by a discussion of approaches that exist for the chemometric interpretation of separations data, specific challenges that arise in the chemometric treatment of these data, and solutions that have been implemented to deal with these challenges.

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    Attribution-NonCommercial 3.0 International
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    • Harynuk JJ, de la Mata AP, Sinkov, NA, Application of chemometrics to the interpretation of analytical separations data, in Chemometrics in Practical Applications; Varmuza K, Ed.; InTech. (2012)