chemometrics in food chemistry data handling in science and technology

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Chemometrics In Food Chemistry

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ISBN : 9780444595294
Genre : Science
File Size : 67. 16 MB
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The issues related to food science and authentication are of particular importance for researchers, consumers and regulatory entities. The need to guarantee quality foodstuff – where the word "quality" encompasses many different meanings, including e.g. nutritional value, safety of use, absence of alteration and adulterations, genuineness, typicalness, etc. – has led researchers to look for increasingly effective tools to investigate and deal with food chemistry problems. As even the simplest food is a complex matrix, the way to investigate its chemistry cannot be other than multivariate. Therefore, chemometrics is a necessary and powerful tool for the field of food analysis and control. For food science in general and food analysis and control in particular, there are several problems for which chemometrics are of utmost importance. Traceability, i.e. the possibility of verifying the animal/botanical, geographical and/or productive origin of a foodstuff, is, for instance, one area where the use of chemometric techniques is not only recommended but essential: indeed, at present no specific chemical and/or physico-chemical markers have been identified that can be univocally linked to the origin of a foodstuff and the only way of obtaining reliable traceability is by means of multivariate classification applied to experimental fingerprinting results. Another area where chemometrics is of particular importance is in building the bridge between consumer preferences, sensory attributes and molecular profiling of food: by identifying latent structures among the data tables, bilinear modeling techniques (such as PCA, MCR, PLS and its various evolutions) can provide an interpretable and reliable connection among these domains. Other problems include process control and monitoring, the possibility of using RGB or hyperspectral imaging techniques to nondestructively check food quality, calibration of multidimensional or hyphenated instruments etc.

Chemometrics In Food Chemistry

Author : Anna de Juan
ISBN : 9780128083277
Genre : Science
File Size : 53. 81 MB
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The term multivariate curve resolution (MCR) designates a family of methods devoted to solving the mixture analysis problem in multicomponent samples. MCR provides the qualitative and quantitative contribution (profile) of each of the compounds in a sample from the sole information of the raw experimental data acquired. Food analysis is about knowing the qualitative and quantitative composition of foodstuffs and, hence, MCR fits very well in this scenario. Typical problems related to food analysis that can be solved by MCR are the identification and analytical determination of target compounds in the presence of unknown interferences/compounds, obtaining food fingerprint information to be used for authentication, adulteration or other purposes, and the interpretation of food processes. All these situations can be solved by handling measurements as simple as a data table with one spectrum (response) per sample or as complex as flexible multiset structures formed by several data tables (e.g. excitation/emission spectra, hyphenated separation techniques: high-performance liquid chromatography with diode array detection, liquid chromatography or gas chromatography–mass spectrometry, etc.), each of them related to a sample or to a particular food condition.

Chemometrics In Food Chemistry

Author : Marta Bevilacqua
ISBN : 9780128083260
Genre : Science
File Size : 30. 54 MB
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This chapter describes the basic theory about classification, starting from a general description of the different approaches to classification and then illustrating in detail the principal methods which are used in the framework of assessment of food quality. Examples of application of the methods to different data sets are also provided.

Chemometrics In Food Chemistry

Author : Ivana Stanimirova
ISBN : 9780128083291
Genre : Science
File Size : 31. 56 MB
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In this chapter, foundations of robust statistics are introduced, including classic and robust estimators as well as their statistical properties (breakdown point, efficiency, influence function and equivariance property). Then, some robust methods that have gained popularity in recent years are presented. The major benefit of using robust methods stems from the fact that they help providing stable estimates for data containing outliers (food samples that have considerably different compositions in comparison with the majority of samples). Regardless of reasons for their uniqueness, outliers strongly affect data interpretation when any method with the least-squares cost function is used. Therefore, robust methods are more suitable to explore and model data containing natural samples when outliers are expected. In addition to exploration and modeling of multivariate data, processing of incomplete multivariate data that contain outliers is also discussed.

Chemometrics In Food Chemistry

Author : Alberta Tomassini
ISBN : 9780128083321
Genre : Science
File Size : 34. 60 MB
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In this chapter, we report the NMR-based metabolomic approach in food analysis and display its more instructive applications in quality control in order to illustrate the set of problems related to the peculiar data source, the potentiality, and the development features of main interest for chemometricians in this field.

Food Authentication

Author : Contantinos A. Georgiou
ISBN : 9781118810262
Genre : Health & Fitness
File Size : 61. 29 MB
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The determination of food authenticity is a vital component of quality control. Its importance has been highlighted in recent years by high-profile cases in the global supply chain such as the European horsemeat and the Chinese melamine scandals, the latter of which led to six fatalities and the hospitalization of thousands of infants. As well as being a safety concern, authenticity is also a quality criterion for food and food ingredients. Consumers and retailers demand that the products they purchase and sell are what they purport to be. This book covers the most advanced techniques used for the authentication of a vast number of products around the world. The reader will be informed about the latest pertinent analytical techniques. Chapters focus on the novel techniques and markers that have emerged in recent years. An introductory section presents the concepts of food authentication, while the second section examines in detail the analytical techniques for the detection of fraud relating to geographical, botanical, species, and processing origin and production methods of food materials and ingredients. Finally, the third section looks at consumer attitudes towards food authenticity, the application of bioinformatics to this field, and the Editor's conclusions and future outlook. Beyond being a reference for researchers working in food authentication, this book will serve as an essential resource for analytical scientists interested in the field and food scientists aiming to appreciate analytical approaches. This book will be a companion to under- and postgraduate students in their studies in food authentication, and will be useful to researchers in universities and research institutions.

Statistical Design Chemometrics

Author : Roy E Bruns
ISBN : 0080462138
Genre : Science
File Size : 80. 24 MB
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Statistical Design-Chemometrics is applicable to researchers and professionals who wish to perform experiments in chemometrics and carry out analysis of the data in the most efficient way possible. The language is clear, direct and oriented towards real applications. The book provides 106 exercises with answers to accompany the study of theoretical principles. Forty two cases studies with real data are presented showing designs and the complete statistical analyses for problems in the areas chromatography, electroanalytical and electrochemistry, calibration, polymers, gas adsorption, semiconductors, food technology, biotechnology, photochemistry, catalysis, detergents and ceramics. These studies serve as a guide that the reader can use to perform correct data analyses. -Provides 42 case studies containing step-by-step descriptions of calculational procedures that can be applied to most real optimization problems -Contains 106 theoretical exercises to test individual learning and to provide classroom exercises and material for written tests and exams -Written in a language that facilitates learning for physical and biological scientists and engineers -Takes a practical approach for those involved in industrial optimization problems

Chemometrics In Food Chemistry

Author : Lucia Bertacchini
ISBN : 9780128083314
Genre : Science
File Size : 39. 32 MB
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In the last decades, mankind has become totally aware about the importance of food quality: nowadays authentication and traceability are words of general use. Food authentication verifies how much a food is in accordance with its label description and law and it could be considered a further guarantee for the quality and safety of a foodstuff. The traceability of food could be considered an essential element in ensuring safety and high quality of food. The synergistic use of instrumental analytical techniques and chemometrics represents a promising way to obtain trustworthy results in the development of authenticity and traceability models. This chapter deals with the potentialities of chemometrics tools in resolving some real issues related to food traceability and authenticity. Particular attention will be paid to the use of some exploratory, classification, and discrimination techniques. In the first part of this chapter, a briefly description of European regulations (Authenticity and Traceability: the European Union point of view), and traceability and authenticity markers (Authenticity and Traceability: a scientific point of view) is reported. The second part is split into two sections: namely Food Authenticity and Food Traceability applications, where the main features and advantages of some chemometrics approaches are presented.

Chemometrics In Food Chemistry

Author : Francesco Savorani
ISBN : 9780128083338
Genre : Science
File Size : 64. 67 MB
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In classical empirical research a model requires that the number of variables must be less than the number of observations, but developments in chemometrics and modern analytical platforms have pushed people beyond the classical model. Typical “omics” data sets will include 100–1000 samples and often more than 10,000 variables and the advantage of using chemometrics to large data structures is the ability to efficiently deal with collinear data sets with many more variables than samples. However, the trend with ever more variables also pushes the chemometric tools to the limit as they will also increase the extent of spurious correlations and interferences. This chapter advocates for a systematic breakdown of the variable space in intervals in order to improve the interpretability and performance of chemometric methods. The term “i-chemometrics” is here introduced to encompass the whole class of interval-based chemometric methods. This chapter will describe the advantages of using the generic i-chemometric methods for data preprocessing, data exploration, regression, and sample classification/discrimination using examples from NMR foodomics. The main advantages are more parsimonious models, improved interpretability and, in many cases, improved performance.

Chemometrics In Food Chemistry

Author : Riccardo Leardi
ISBN : 9780128083239
Genre : Science
File Size : 43. 97 MB
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In this chapter, some of the most commonly used designs (e.g. Full Factorial, Plackett–Burman, Central Composite, Doehlert, D-Optimal, qualitative variables at more than two levels, mixture) will be presented. It will be shown how it is often possible to obtain them by hand, without using any software. How to compute the coefficients of the model and their significance will also be shown. The different designs will be illustrated and commented by means of real examples.

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