Chemometrics in Chromatography

Łukasz Komsta, Yvan Vander Heyden, Joseph Sherma

TABLE OF CONTENTS

Preface






Method development and optimization








Experimental design in chromatographic method development and validation (Łukasz Komsta, Yvan Vander Heyden)



Chromatographic response functions (Regina M. B. O. Duarte, João T. V. Matos, Armando C. Duarte)



Chemometric strategies to characterize stationary phases (Charlene Galea, Debby Mangelings, Yvan Vander Heyden)



Chromatographic applications of genetic algorithms and other nature-inspired optimization methods (Mohammad Goodarzi, Yvan Vander Heyden)








Univariate analysis








Statistics and validation in quantitative chromatographic analysis (Eliangiringa Kaale, Danstan Shewiyo, David Jenkins)



Statistical evaluation of calibration curves in chromatography (Sven Declerck, Johan Viaene, Ines Salsinha, Yvan Vander Heyden)








Data preprocessing and unsupervised analysis








Introduction to multivariate data treatment (Łukasz Komsta, Yvan Vander Heyden)



Introduction to exploratory and clustering techniques (Ivana Stanimirova, Michał Daszykowski)



Denoising of signals, signal enhancement and baseline correction in chromatographic science (Zhi-Min Zhang, Hong-Mei Lu, Yi-Zeng Liang)



Alignment of one- and two-dimensional chromatographic signals (Michał Daszykowski)



Peak purity and resolution of chromatographic data (Silvia Mas, Anna de Juan)



Modeling of peak shape and asymmetry (Jose Ramon Torres, Juan Jose Baeza-Baeza, Maria Celia Garcia-Alvarez-Coque,)



Missing and censored data in chromatography (Ivana Stanimirova)








Classification, discrimination and calibration








Linear supervised techniques (Łukasz Komsta, Yvan Vander Heyden)



Discriminant analysis, and classification of chromatographic data (Alessandra Biancolillo, Federico Marini)



Nonlinear supervised techniques (Geert Postma, Lionel Blanchet, Frederik-Jan van Schooten, Lutgarde Buydens)








Retention modelling








Introduction to quantitative structure-retention relationships (QSRRs) (Krzesimir Ciura, Piotr Kawczak, Joanna Nowakowska, Tomasz Bączek)



Topological Indices in modelling chromatographic retention (Małgorzata Dołowy, Katarzyna Bober, Alina Pyka-Pająk)








Application overviews








Introduction to fingerprinting in chromatography (Johan Viaene and Yvan Vander Heyden)



Chemometric strategies in analysis of chromatographic-mass spectrometry data (Samantha Riccadonna, Pietro Franceschi)



Chemometric strategies in chromatographic analysis of pharmaceuticals (Erdal Dinc)








Miscellaneous








Bayesian methods in chromatographic science (David Brynn Hibbert)



Multi-way methods in chromatography (Łukasz Komsta, Yvan Vander Heyden)



Recurrent relationships in separation science (Igor Zenkevich)



Image processing in separation science (Bahram Hemmateenejad, Elaheh Talebanpour Bayat, Elmira Rafatmah, Zahra Shojaeifard, Nabioallah Mobaraki, Saeed Yousefinejad)