Chemometrics in Chromatography

"The black book"

Edited by Łukasz Komsta, Yvan Vander Heyden, Joseph Sherma

Table of Contents

Preface

Method development and optimization

1. • 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

1. • 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

1. • 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

1. • 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

1. • 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

1. • 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

1. • 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)