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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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Request a sales quoteFundamentals 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.
- Includes chapters written by renowned international authors, all currently active in the subject field
- Presents coverage of all the main aspects of multi-way analytical data analysis, concerning the two main areas of interest: data generation and algorithmic models for data processing
- Provides up-to-date material with reference to current literature on the subject
- 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
- No. of pages: 708
- Language: English
- Edition: 1
- Published: January 1, 2024
- Imprint: Elsevier
- Paperback ISBN: 9780443132612
- eBook ISBN: 9780443132629
AO
Alejandro Olivieri
GE
Graciela M. Escandar
HG
Héctor C. Goicoechea
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