Problem-Oriented Analytical Chemistry Driven by Chemometrics

Problem-Oriented Analytical Chemistry Driven by Chemometrics covers challenges that are relevant to many fields using analytical techniques, including food quality and safety, environmental studies, product authentication, and petrochemistry using an analytical data science approach. The book's novel approach starts from case studies, allowing analytical chemists to understand how seemingly impenetrable chemometrics techniques can be applied to solve problems. It is written primarily to assist graduate and postdoc analytical chemists and early researchers, but has applicability to industry, too. Many analytical chemists dealing with complex, real-world problems face significant difficulties extracting information from their data. In many cases, solutions are available in the chemometrics arena but relevant books are usually too technical and do not always focus on the 'general perspective' needed by the analyst when facing those complex tools.

Table of Contents:
A multivariate perspective on Analytical Chemistry Part I: ACQUISITION, PROCESSING AND OPTIMIZATION OF ANALYTICS Analytical signals, analytical data and instruments Pre-processing of analytical signals and reduction of analytical data Simultaneous multi-optimization of operational variables Multi-objective and multi-response optimization Part II: QUALITATIVE AND QUANTITATIVE CHARACTERIZATION OF MATERIAL SYSTEMS Analytical data similarity Analytical qualification of materials Analytical quantification of analytes and materials Variable selection for Analytical Chemistry data Validation of multivariate analytical methods Resolving mixtures of components Standardization and transfer of multivariate analytical methods N-way signals and data Part III: CHEMOMETRIC SUPPORT FOR SPECIAL ANALYTICAL MATTERS A picture is worth one thousand words: multivariate and hyperspectral image analysis of complex matrices Data analysis for applications of microfluidic-based analytical devices (μFADs) Data analysis for analytical applications of comprehensive two dimensional chromatography Data analysis for analytical applications of mass spectrometry (MS) and related techniques Data analysis for analytical applications of chromatography hybridized to mass spectrometry (MS) and ion mobility spectrometry (IMS) Data analysis for analytical applications of nuclear magnetic resonance (NMR)

About the Author :
Luis Cuadros-Rodríguez is tenured full Professor of Analytical Chemistry at the University of Granada, Spain. He has worked in the field of Chemometrics, Chemical Metrology and Qualimetrics for many years. His focus is on developing protocols to optimize and validate analytical processes and methods. The authentication of olive oil was the main matter of his research, looking for analytical methods which can detect frauds in this 'gold' liquid. As a result, many innovative methodologies were published, most of them combining chemometrics and chromatography to get highly reliable results. In particular, he has contributed to lay down the basis of chromatographic fingerprinting methodology as a tool of major relevance in the field of food authentication. In addition, his research team has recently proposed a strategy to make chromatographic signals independent of the instrument itself or its state of maintenance, which has been termed 'instrument-agnostization'. Ana María Jiménez-Carvelo is a postdoctoral researcher at the University of Granada, Spain since 2018. Her research is focused on the application of chemometrics to the chemical authentication of food, using the fingerprinting methodology applying chromatographic (GC and LC) and spectrometric (IR, Raman) techniques. Her current research aims at i) improving and developing innovative fast-analytical methods to quality control of food, as well as to minimize the use of solvents using the fingerprinting methodology, and (ii) exploring the application of chemometric/data mining algorithms on data obtained by advanced analytical techniques in order to assess the authenticity of food products without the need to identify any specific compound. In these lines she has played an important role in developing new multivariate analytical methods of classification and quantification in analytical food chemistry, especially in the olive oil field. Jose M. Andrade-Garda is a full professor of Analytical Chemistry at the University of A Coruña, Spain since 2011. During his Ph.D. he worked in a refinery as a quality control technician. Currently his main interests are on multivariate data analysis in the environmental and petrochemical fields, mainly IR applications to speed quality control procedures in several manufacturing environments. He has also contributed to novel applications of multivariate modelling (in particular, PLS) to atomic spectrometry. At present, he is focused on microplastics analysis in several environmental matrices and their subsequent spectral identification.