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Fundamentals and Analytical Applications of Multiway Calibration

1st Edition - August 7, 2015

Editors: Alejandro C Olivieri, Graciela M. Escandar, Héctor C. Goicoechea, Arsenio Muñoz de la Peña

Hardback ISBN:

9 7 8 - 0 - 4 4 4 - 6 3 5 2 7 - 3

eBook ISBN:

9 7 8 - 0 - 4 4 4 - 6 3 5 3 7 - 2

Fundamentals and Analytical Applications of Multi-Way Calibration presents researchers with a set of effective tools they can use to obtain the maximum information from… Read more

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Fundamentals and Analytical Applications of Multi-Way Calibration

presents researchers with a set of effective tools they can use to obtain the maximum information from instrumental data. It includes the most advanced techniques, methods, and algorithms related to multi-way calibration and the ways they can be applied to solve actual analytical problems.

This book provides a comprehensive coverage of the main aspects of multi-way analysis, including fundamentals and selected applications of chemometrics that can resolve complex analytical chemistry problems through the use of multi-way calibration.

Preface
Views on Multiway Calibration: Its Past and Future
Chapter 1: Fundamentals of PARAFAC
- Abstract
- 1 Introduction
- 2 Notation
- 3 Second-Order Structure and Multiway Data
- 4 The PARAFAC Model
- 5 Algorithms
- 6 PARAFAC Modeling and Validation
- 7 Application Example of PARAFAC
- Appendix Some Useful Products and Operators in Three-Way Data Analysis
Chapter 2: Usefulness of PARAFAC for the Quantification, Identification, and Description of Analytical Data
- Abstract
- 1 Theoretical Elements
- 2 Quantification and Identification with Excitation-Emission Molecular Fluorescence Data
- 3 Quantification and Identification with PTV-GC-MS Data in the Context of Regulated Analysis
- 4 Quantification with Data of an Electronic Nose Based on Metal Oxide Sensors
- 5 Describing the Grape Maturity at Harvest by Means of Physicochemical Variables
- Acknowledgments
Chapter 3: Multiway Calibration Based on Alternating Multilinear Decomposition
- Abstract
- 1 Introduction
- 2 Terminology and Nomenclature in Multiway Data Analysis
- 3 Multilinear Models
- 4 Advantages of Multiway Calibration
- 5 Algorithms for Multiway Calibration
- 6 Estimation of the Chemical Rank in Multiway Data
- 7 Software and Toolbox for Multiway Calibration
- 8 Some Related Fundamental Issues
- 9 Perspectives
- Acknowledgments
- Appendixes Algorithm's Solutions and MATLAB Programs for Some Multiway Calibration Methods
Chapter 4: Practical Analytical Applications of Multiway Calibration Methods Based on Alternating Multilinear Decomposition
- Abstract
- 1 Introduction
- 2 General Procedure of Multiway Calibration
- 3 Application Fields of Multiway Calibration
- 4 Practical Examples of Three-Way Calibration
- 5 Practical Examples of Four-Way Calibration
- 6 Perspectives
- Acknowledgments
- Appendix Matlab Demo of the Simulation
Chapter 5: Multivariate Curve Resolution for Quantitative Analysis
- Abstract
- 1 MCR: Bilinear Model and Ambiguities (Permutation, Scale, Rotation)
- 2 MCR-ALS: Modus Operandi and Constraints
- 3 MCR Applied to Multiset Data: Matrix Augmentation
- 4 Multilinear Constraints in MCR Analysis of Multiway Data
- 5 Use of MCR Output for Quantitative Analysis
Chapter 6: Multivariate Curve Resolution Methods for Qualitative and Quantitative Analysis in Analytical Chemistry
- Abstract
- 1 Introduction
- 2 Theoretical Concepts Behind MCR Methods
- 3 Experimental Artifacts in MCR Models
- 4 MCR Scenarios for Qualitative and Quantitative Analysis
- 5 Multivariate AFOMs
- 6 MCR Applications for Qualitative Purposes
- 7 MCR Applications for Quantitative Purposes
- 8 MCR for Preprocessing of Analytical Data
- 9 Conclusions and Future Outlook
- Acknowledgments
Chapter 7: Unfolded and Multiway Partial Least-Squares with Residual Multilinearization: Fundamentals
- Abstract
- 1 Introduction
- 2 Unfolded PLS
- 3 Multiway PLS
- 4 Estimating the Number of Calibration Latent Variables
- 5 Processing Second-Order Data with U-PLS/RBL
- 6 Processing Second-Order Data with N-PLS/RBL
- 7 Processing Third-Order Data with U-PLS/RTL and N-PLS/RTL
- 8 Processing Fourth-Order Data with U-PLS/RQL and N-PLS/RQL
- 9 The Classical Variant MultiLinear Least-Squares with RML
- 10 Conclusions
- Acknowledgments
Chapter 8: Unfolded and Multiway Partial Least-Squares with Residual Multilinearization: Applications
- Abstract
- 1 Introduction
- 2 Second-Order Data
- 3 Third-Order Data
- 4 Fourth-Order Data
- 5 Conclusions
- Acknowledgments
Chapter 9: Simultaneous Determination of Organic Dyes Using Second-Order Data
- Abstract
- 1 Introduction
- 2 Strategies for Obtaining Second-Order Data
- 3 Chemometric Background
- 4 Practical Examples
- 5 Final Remarks
Chapter 10: Pixel-Level Data Analysis Methods for Comprehensive Two-Dimensional Chromatography
- Abstract
- 1 Introduction
- 2 Signal Preprocessing in 2D Chromatography with Pixel-Based Data
- 3 Pixel-Level Methods for Deconvolution
- 4 Fingerprinting and Pattern Recognition
Chapter 11: Application of Multiway Calibration in Comprehensive Two-Dimensional Gas Chromatography
- Abstract
- 1 Comprehensive Two-Dimensional Gas Chromatography (GC×GC)
- 2 Multiway Calibration
- 3 Conclusions
Chapter 12: Exploring the Multidimensionality of High-Resolution Luminescence Spectroscopy to Generate High-Order Data for Multivariate Calibration Methods
- Abstract
- 1 Introduction
- 2 High-Resolution Luminescence Spectroscopy
- 3 Laser-Excited Time-Resolved Shpol’skii Spectroscopy
- 4 Cryogenic Fiber Optic Probes
- 5 Instrumentation for High-Resolution Multidimensional Luminescence Spectroscopy
- 6 Wavelength Time Matrices
- 7 Excitation–Emission Matrices
- 8 Time-Resolved Excitation-Emission Matrices
- 9 PARAFAC Modeling of Four-Way 4.2 K Phosphorescence EMWTM Arrays for the Direct Determination of 2,3,7,8-Tetrachloro-dibenzo-para-dioxin in Water Samples
- 10 PARAFAC and U-PLS/RTL Modeling of 4.2K Fluorescence TREECs for the Quantitation of EPA-PAHs in Soil Samples
- 11 Conclusions
- Acknowledgments
Chapter 13: Figures of Merit in Multiway Calibration
- Abstract
- 1 Introduction
- 2 A Brief Insight into Data Properties, Models, and Algorithms
- 3 Sensitivity Expressions Based on Net Signal Changes
- 4 Sensitivity Expressions Based on Uncertainty Propagation
- 5 Other Figures of Merit
- 6 Comparison of Figures of Merit
- 7 Conclusions
- Acknowledgments
Index

Alejandro C Olivieri

Alejandro Olivieri was born in Rosario, Argentina, on July 28, 1958. He obtained his B.Sc. in Industrial Chemistry from the Catholic Faculty of Chemistry and Engineering in 1982, and his Ph.D. from the Faculty of Biochemical and Pharmaceutical Sciences, University of Rosario in 1986. He currently works in the Department of Analytical Chemistry of the latter Faculty, and is a fellow of the National Research Council of Argentina (CONICET). He has published about 180 scientific papers in international journals, several books and book chapters and supervised nine Ph.D. Theses. He was John Simon Guggenheim Memorial Foundation fellow (2001-2002).

Affiliations and expertise

University of Rosario, Argentina

Graciela M. Escandar

Graciela M. Escandar was born in Rosario city, Argentina. She obtained her B.Sc. in Biochemistry in 1983 and her Ph.D. in 1992, both from the Faculty of Biochemical and Pharmaceutical Sciences, University of Rosario, where she was full professor in the Department of Analytical Chemistry, and fellow of the National Research Council of Argentina (CONICET). She has published about 130 scientific papers in well-known international journals, reviews, books and book chapters, and supervised seven Ph.D. Theses. Her research focuses on the development of new green methodologies based on molecular luminescence in organized media and solid-phase for the determination of analytes of environmental and pharmaceutical interest.

Affiliations and expertise

Universidad Nacional de Rosario, nstituto de Química Rosario (CONICET-UNR), Facultad de Ciencias Bioquímicas y Farmacéuticas, Argentina

Héctor C. Goicoechea

Héctor C. Goicoechea was born in Santa Fe, Argentina, on May 15, 1961. He received his Ph.D. (2000) from the National University of Rosario. After a postdoctoral research at North Dakota State University, USA, he joined the University of Litoral, Santa Fe (2004), where he is full professor of Analytical Chemistry/Chemometrics. He is fellow of the National Research Council of Argentina (CONICET), and has founded a research group (LADAQ). He published more than 220 papers in well-known international journals, and has supervised twelve Ph.D. Theses. His research interest focuses on the development of new analytical methodologies based on multi-way data generation (chromatography, fluorescence spectroscopy and electrochemistry) coupled to calibration and classification/discrimination for solving environmental, biomedical, food and forensic problems.

Affiliations and expertise

Ciudad Universitaria, Laboratorio de Desarrollo Analítico y Quimiometría (LADAQ), Cátedra de Química Analítica I, Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral, Argentina

Arsenio Muñoz de la Peña

Graduated in the Faculty of Sciences of the University of Extremadura and title of Ph D in Chemistry (1981). Teaching and research activities in the Department of Analytical Chemistry of the University of Extremadura as Full Professor from 1993.He performed post-doctoral research stages in other Universities: University of Florida, Gainesville, USA (Fullbright Fellow), Loughborough University, Loughborough (UK), Emory University, Atlanta (USA), University of Paris VII, Paris (Francia), Louisiana State University, Baton Rouge (USA) and University of Central Florida, Orlando (USA). He maintains a continuous scientific collaboration with different Argentinean Universities, being granted by the International Cooperation Prize in Science, Technology and Innovation “Dr. Luis Federico Leloir”, by the Argentinean Government in 2012.His research activity, with more than 200 scientific publications, is centered in the analytical applications of molecular luminescence, combined with multi-way chemometric methods, for the determination of analytes of interest in the environmental, bioanalytic and food fields.

Affiliations and expertise

Universdad de Extremadura, Departamento de Química Analítica, Facultad de Ciencias, Spain