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Chapter 11 Application of Multiway Calibration in Comprehensive Two-Dimensional Gas Chromatography

Research paper by Luiz A.F. de Godoy, Marcio P. Pedroso; Fabio Augusto; Ronei J. Poppi

Indexed on: 23 Oct '16Published on: 14 Aug '15Published in: Data Handling in Science and Technology



Abstract

Publication date: 2015 Source:Data Handling in Science and Technology, Volume 29 Author(s): Luiz A.F. de Godoy, Marcio P. Pedroso, Fabio Augusto, Ronei J. Poppi The focus of this chapter is the application of multiway calibration with GC×GC data. The amount of information contained on a GC×GC chromatogram is considerably larger, which causes manual interpretation of a data set into a very difficult task (or, in many cases, virtually impossible), especially for complex samples. Two basic categories for multiway calibration have been used in data from 2D separations: a two-step approach, where chemometric deconvolution techniques are first applied and then a univariate calibration model is developed, and a direct approach, where multivariate calibration models are directly generated from the data set. Algorithms and applications of both strategies are presented in this chapter.