Fundamentals and Analytical Applications of Multiway Calibration, Volume 29

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 PARAFACAbstract 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 DataAbstract 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 DecompositionAbstract 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 DecompositionAbstract 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 AnalysisAbstract 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 ChemistryAbstract 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: FundamentalsAbstract 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: ApplicationsAbstract 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 DataAbstract 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 ChromatographyAbstract 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 ChromatographyAbstract 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 MethodsAbstract 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 CalibrationAbstract 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