Fundamentals and Applications of Multiway Data Analysis

1st Edition - January 1, 2024
Editors: Alejandro Olivieri, Graciela M. Escandar, Héctor C. Goicoechea, Arsenio Muñoz de la Peña
Language: English
Paperback ISBN:
9 7 8 - 0 - 4 4 3 - 1 3 2 6 1 - 2
eBook ISBN:
9 7 8 - 0 - 4 4 3 - 1 3 2 6 2 - 9

Fundamentals and Applications of Multiway Data Analysis provides comprehensive coverage of the main aspects of multiway analysis, including selected applications that can resolve c… Read more

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Fundamentals and Applications of Multiway Data Analysis provides comprehensive coverage of the main aspects of multiway analysis, including selected applications that can resolve complex analytical chemistry problems. This book follows on from Fundamentals and Analytical Applications of Multiway Calibration, (2015) by addressing new theoretical analysis and applications on subjects beyond multiway calibration and devoted to the analysis of multiway data for other purposes. Specifically, this new volume presents researchers a set of effective tools they can use to obtain the maximum information from instrumental data.

This book includes the most advanced techniques, methods, and algorithms related to multiway modelling for solving calibration and classification tasks and the way they can be applied. It collects contributions from a selected number of well-known and active chemometric research groups across the world, each covering one or more subjects where their expertise is recognized and appreciated.

Cover image
Title page
Table of Contents
Copyright
Contributors
Preface
Chapter 1 Effects of different constraints on range of feasible solutions in self-modeling curve resolution methods
Abstract
1 Introduction
2 Equality constraint
3 Unimodality constraint
4 Monotonicity constraint
5 Multiset augmentation
6 Closure constraint
7 Conclusion
References
Chapter 2 Custom-made optical platforms for high-throughput acquisition of multilinear high-order data in dynamic systems
Abstract
1 Introduction
2 In-flow monitoring with EEM acquisition: State of the art
3 High-throughput matrix measurement approach
4 Brightness and etendue conservation theorem
5 All-optical excitation–emission imaging
6 Instrumental detection limits
7 Proof of concept
8 Conclusions and future perspectives
Acknowledgments
References
Chapter 3 Fusion of multiway data with classical spectroscopy for the study of natural waters
Abstract
1 Introduction
2 Materials and methods
3 DF strategies
4 Results
5 Discussion and further comments
Acknowledgments
References
Chapter 4 Replicate analysis for uncertainty estimation in PARAFAC and PARAFASCA analyses of factorial metabolomics data
Abstract
Graphical Abstract
1 Introduction
2 Methods
3 Results
4 Discussion
5 Conclusions
Appendix A Metabolite loadings
Appendix B Component number tests
Appendix C PARAFAC performance per replicate
References
Chapter 5 Fluorescence developments for the nondestructive analysis of forensic fiber evidence
Abstract
1 Introduction
2 Applications of fluorescence to forensic science
3 Fluorescence data formats in the wavelength domain
4 Exploring the full potential of fluorescence wavelength domains for the nondestructive analysis of textile fibers
5 Conclusion
Acknowledgments
Chapter References
Chapter 6 Multiset analysis by multivariate curve resolution: The unmixing methodology to handle hyperspectral image fusion scenarios
Abstract
1 Hyperspectral images: Typologies and underlying models
2 Unmixing analysis: Goal and algorithms
3 Image multiset analysis by MCR-ALS
4 Conclusions
References
Chapter 7 Multiway analysis of electrochemical data
Abstract
1 Introduction
2 Multiple ways in electroanalysis
3 Sensor array approach (electronic tongues)
4 Electrochemical parameter approach
5 Chemical parameter approach
6 Spectroelectrochemical approach
7 Conclusions
Acknowledgments
References
Chapter 8 Fluorescence spectroscopy and second-order methods in monitoring aquatic environments
Abstract
1 Introduction
2 Light scattering in excitation–emission matrices
3 Analyzing the PARAFAC model
4 Oil spill off the northeast coast of Brazil: A case study
References
Chapter 9 Recent advances in multiway data modeling for classification issues
Abstract
1 Introduction
2 Structure of the data generated by analytical devices
3 Classification approaches
4 Algorithms and data modeling
5 Assessing the classification models
6 Data fusion approaches
7 Illustrative examples
Acknowledgments
References
Chapter 10 Multiway calibration using spectral data modulated by pH
Abstract
1 Introduction
2 pH mode
3 Applications
4 Conclusions
References
Chapter 11 Multiway analyses in biological interactions
Abstract
1 Biological macromolecules
2 Small molecules
3 Biological interactions
4 Chemometrics
5 Chemometric algorithms used for investigation of biointeractions
6 Nomenclature for data and calibrations
7 Types of data used for investigation of biological interactions
8 Calibration
9 Data preparation for chemometric analyses
10 Practical applications of investigation of biological interactions
11 Conclusions
References
Chapter 12 Recent applications of multiway data modeling for protein analysis by IR spectroscopy
Abstract
1 Introduction
2 Data generation, evaluation, and organization
3 Preprocessing data procedures
4 Multiway data analysis
5 Analysis of characteristic native and denaturation-induced protein secondary structure elements in FT-IR microscopy spectra
6 Elucidation of intermediate conformations in protein folding by MCR-ALS
7 Analysis of multiple data sets: Extended MCR-ALS
8 MCR of liquid chromatography-IR data
9 Conclusions and future developments
References
Chapter 13 Hard modeling of multiway data
Abstract
1 Introduction
2 Models used in hard modeling
3 Algorithms used for data fitting in hard modeling
4 A typical application of hard modeling
5 Conclusion
References
Chapter 14 Multiway data analysis applied to excitation–emission fluorescence matrices acquired from semiconductor/carbon quantum dots-based sensing nanoplatforms
Abstract
1 Introduction
2 Multiway data analysis applied to second-order EEFMs acquired from analyte-triggered carbon QDs fluorescence modulation for data processing and photoluminescence mechanism survey
3 Multiway data processing of second-order EEFMs acquired from semiconductor QDs-based sensing nanoplatforms guaranteeing accurate analysis even in the presence of strong overlapping profiles
4 Conclusions and outlook
Acknowledgments
References
Chapter 15 Recent applications of third-order/four-way and fourth-order/five-way data analysis
Abstract
1 Introduction
2 Multidimensional data generation
3 Data properties, structure, and modeling
4 Applications
5 Conclusions and outlooks
Acknowledgments
References
Chapter 16 Recent advances in multiway analytical figures of merit
Abstract
1 Introduction
2 Sensitivity
3 Analytical sensitivity
4 Prediction uncertainty
5 Detection capabilities
6 Conclusions
Acknowledgments
References
Chapter 17 Suitability of multiway methods to ensure food safety
Abstract
1 Introduction
2 The second-order advantage (uniqueness) of PARAFAC/PARAFAC2 models
3 Some aspects about regulations related to the unequivocal identification
4 Identification and quantification
5 Case studies
References
Chapter 18 Multiway data analysis applied to miniaturized spectroscopy
Abstract
1 Introduction
2 Definition of portable spectrometers
3 Classification of miniaturized spectrometers
4 Data structures and challenges in miniaturized spectrometers
5 Miniaturized spectral pretreatment
6 Pattern recognition
7 Multivariate calibration
8 Applications of miniaturized spectrometers and chemometrics
9 Conclusions and future outlook
References
Chapter 19 Multiway analysis in process analytical chemistry
Abstract
1 Introduction
2 Bibliometric analysis
3 Differences between PAC and PAT
4 Instrumentation and requirements for multiway analysis
5 Software used for multiway analysis
6 Applications of multiway analysis on process analytical chemistry
7 Conclusions and future perspectives
Acknowledgments
References
Chapter 20 Recent advances in comparative analysis for comprehensive two-dimensional gas chromatography–mass spectrometry data
Abstract
1 Introduction
2 Instrumental and processing considerations
3 Unsupervised, nontargeted analysis
4 Supervised, nontargeted analysis
5 Targeted analysis
6 Future prospects
References
Chapter 21 Multiway data processing of hyphenated chromatographic data for targeted and nontargeted analysis of environmental samples
Abstract
1 Introduction
2 Multiway chromatographic data
3 Second- and third-order models
4 Complications with chromatographic modeling
5 Target analysis of environmental samples
6 Nontarget analysis of environmental samples by LC-HRMS
7 Nontarget analysis of environmental samples by GC-MS
8 Conclusions
References
Chapter 22 New application of trilinear decomposition model: Theory, data processing, and classical quantitative applications
Abstract
1 Introduction
2 Nomenclature
3 Data types, model, and algorithms
4 Data preparation before TLD
5 Second-order calibration based on TLD model: Classical applications
6 Perspectives
Acknowledgments
References
Chapter 23 New application of trilinear decomposition model: New quantitative and qualitative applications
Abstract
1 Introduction
2 New quantitative applications of TLD model
3 Qualitative analysis and classification based on TLD model
4 Perspectives
Acknowledgments
References
Index

Alejandro Olivieri

Alejandro C. Olivieri was born in Rosario, Argentina, on July 28, 1958. He is a member of the Institute of Chemistry of Rosario, and professor of the Department of Analytical Chemistry of the National University of Rosario. Degree in Industrial Chemistry (Catholic Faculty of Chemistry and Engineering, 1982), Doctor (Faculty of Biochemical and Pharmaceutical Sciences, University of Rosario, 1986), fellow of the National Council for Scientific and Technical Research (CONICET). About 250 publications, books and book chapters. John Simon Guggenheim Memorial Foundation Fellow (2001-2002). Konex Platinum Award (Konex Foundation, Argentina, 2013) for his contributions to analytical chemistry. Current interest: chemometrics in analytical chemistry.

Affiliations and expertise

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