Fundamentals and Analytical Applications of Multiway Calibration - 1st Edition - ISBN: 9780444635273, 9780444635372

Fundamentals and Analytical Applications of Multiway Calibration, Volume 29

1st Edition

Series Volume Editors: Alejandro C Olivieri Graciela Escandar Héctor C. Goicoechea Arsenio Muñoz de la Peña
eBook ISBN: 9780444635372
Hardcover ISBN: 9780444635273
Imprint: Elsevier
Published Date: 7th August 2015
Page Count: 618
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Table of Contents

  • 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

Description

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.

Key Features

  • 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
  • Presents researchers with a set of effective tools they can use to obtain the maximum information from instrumental data
  • Provides comprehensive coverage of the main aspects of multi-way analysis, including fundamentals and selected applications of chemometrics

Readership

Chemometricians, analytical chemists and laboratory chemists


Details

No. of pages:
618
Language:
English
Copyright:
© Elsevier 2015
Published:
Imprint:
Elsevier
eBook ISBN:
9780444635372
Hardcover ISBN:
9780444635273

About the Series Volume Editors

Alejandro C Olivieri Series Volume Editor

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 Escandar Series Volume Editor

Graciela Escandar was born in Rosario, 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 is now Associate Pofessor in the Department of Analytical Chemistry, and fellow of the National Research Council of Argentina (CONICET). She has published about 100 scientific papers in international journals and book chapters and supervised six Ph.D. Theses. Her research focuses on the development of new luminescent methodologies coupled to multi-way calibration of analytes of environmental and pharmaceutical interest.

Affiliations and Expertise

University of Rosario, Argentina

Héctor C. Goicoechea Series Volume Editor

Héctor 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). His works in the development of analytical methods based on spectroscopy and separations coupled to chemometrics. He published more than 120 papers in well-known international journals, and has supervised eight Ph.D Theses.

Affiliations and Expertise

University of Litoral, Santa Fe, Argentina

Arsenio Muñoz de la Peña Series Volume Editor

Arsenio Muñoz de la Peña received his Ph.D. (1981) degree at the University of Extremadura, Badajoz, Spain. He held post-doctoral positions at the Department of Medicinal Chemistry, University of Florida, with a Fullbright fellowship, and Department of Chemistry, University of Emory, and maintain a long-term collaboration with the Universities of Rosario and Litoral (Argentina). He is full Professor at the Department of Analytical Chemistry of the University of Extremadura. He is author of more than 170 scientific articles, reviews and book chapters. His research interest includes analytical applications of luminescence, multi-way multivariate calibration, and the development of luminescence chemosensors. He received in 2012 the Luis Federico Leroy Award to the International Cooperation in Science, Technology and Innovation, by the government of Argentina

Affiliations and Expertise

University of Extramadura, Spain