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Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Federico Marini
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083222
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Summary : The chapter describes the motivation behind the book and introduces the role of chemometrics in food quality control and authentication. A brief description of the structure of the monograph is also provided.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Ivana Stanimirova,Michał Daszykowski,Beata Walczak
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083291
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Summary : 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

Chemometrics in Food Chemistry
  • Author : Lucia Bertacchini,Marina Cocchi,Mario Li Vigni,Andrea Marchetti,Elisa Salvatore,Simona Sighinolfi,Michele Silvestri,Caterina Durante
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083314
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Summary : 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

Chemometrics in Food Chemistry
  • Author : Anna de Juan,Sílvia Mas
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083277
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Summary : 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

Chemometrics in Food Chemistry
  • Author : Frank Westad,Marta Bevilacqua,Federico Marini
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083253
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Summary : In this chapter, a survey of the theory behind the main chemometric methods used for multivariate calibration is presented. Ordinary least squares, multiple linear regression, principal component regression, partial least squares regression and principal covariate regression are discussed in detail. Tools for model diagnostics and model interpretation are presented, together with strategies for variable selection.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Riccardo Guidetti,Roberto Beghi,Valentina Giovenzana
  • Publisher :Unknown
  • Release Date :2016-04
  • Total pages :300
  • ISBN : 1781548722
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Summary :

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Mario Li Vigni,Caterina Durante,Marina Cocchi
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083246
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Summary : In the food research and production field, system complexity is increasing and several new challenges are emerging every day. This implies an urgent necessity to extract information and obtain models capable of inferring the underlying relationships that link all the variability sources which characterize food or its production process (e.g. compositional profile, processing conditions) to very general end properties of foodstuff, such as the healthiness, the consumer perception, the link to a territory and the effect of the production chain itself on food. This makes a ‘deductive’ theory-driven research approach inefficient, as it is often difficult to formulate hypotheses. Explorative multivariate data analysis methods, together with the most recent analytical instrumentation, offer the possibility to come back to an ‘inductive’ data-driven attitude with a minimum of a priori hypotheses, instead helping in formulating new ones from the direct observation of data. The aim of this chapter is to offer the reader an overview of the most significant tools that can be used in a preliminary, exploratory phase, ranging from the most classical descriptive statistics methods, to multivariate analysis methods, with particular attention to projection methods. For all techniques, examples are given so that the main advantage of these techniques, which is a direct, graphical representation of data and their characteristics, can be immediately experienced by the reader.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Alberta Tomassini,Giorgio Capuani,Maurizio Delfini,Alfredo Miccheli
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083321
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Summary : 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.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Francesco Savorani,Morten Arendt Rasmussen,Åsmund Rinnan,Søren Balling Engelsen
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083338
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Summary : 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.

Encyclopaedia of Food

Encyclopaedia of Food
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2016
  • Total pages :277
  • ISBN : OCLC:1153714034
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Summary :

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : José Manuel Amigo,Idoia Martí,Aoife Gowen
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083307
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Summary : Computer vision systems have become typical tools of increasing importance to control manufacturing processes and product quality in a non-destructive manner in food industrial processing. During the past several years, we have heard about how hyperspectral imaging, joined with chemometrics, could offer a set of possibilities that may help to increase the control of the final quality assessment in production lines. This chapter will not review the main applications of HSI and chemometrics for food quality assessment, since this has already been extensively covered in several reviews. Instead, we will discuss the application and feasibility of the main chemometric techniques applied to different foodstuffs. The reader will be provided with a detailed overview of how to use chemometrics in hyperspectral data, along with a critical discussion on their respective advantages and potential pitfalls. The examples that we will use for this purpose are the detection of water in cheese, classification of bitterness in almonds in a set of samples, detection and classification of contaminants in cheese, and hydration of chickpeas during soaking.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : Marta Bevilacqua,Remo Bucci,Andrea D. Magrì,Antonio L. Magrì,Riccardo Nescatelli,Federico Marini
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083260
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Summary : 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

Chemometrics in Food Chemistry
  • Author : Riccardo Leardi
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083239
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Summary : 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.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
  • Author : José Manuel Amigo,Federico Marini
  • Publisher :Unknown
  • Release Date :2013-06-08
  • Total pages :512
  • ISBN : 9780128083284
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Summary : This chapter provides an overview of the main multiway methods used for data decomposition, calibration and pattern recognition. Parallel factor analysis (PARAFAC), PARAFAC2, Tucker3 and other multiway methods are briefly presented, together with a description and discussion of the main properties and steps of their most popular algorithms. The theoretical explanation is accompanied by some illustrative examples of their application in the field of Food Science (classification of vinegars with Excitation-Emission Fluorescence, ripening of apples measured with GC–MS, sensory analysis and prediction of sugar properties based on fluorescence landscape).

Food Chemistry Chemometrics

Food Chemistry Chemometrics
  • Author : Gonzalo Delgado
  • Publisher :Unknown
  • Release Date :2017
  • Total pages :229
  • ISBN : 168094424X
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Summary :

Chemical Analysis of Food

Chemical Analysis of Food
  • Author : Yolanda Picó
  • Publisher :Unknown
  • Release Date :2012
  • Total pages :798
  • ISBN : 9780123848628
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Summary : "The book contains twenty three chapters written by experts on the subject is structured in two parts: the first one describes the role of the latest developments in analytical and bioanalytical techniques, and the second one deals with the most innovative applications and issues in food analysis. The two first introductory chapters about sampling technique, from basic one to the most recent advances, which is still a food challenge because is responsible of the quality and assurance of the analysis, andon data analysis and chemometrics are followed by a review of the most recently applied techniques in process (on-line) control and in laboratories for the analysis of major or minor compounds of food. These techniques ranged from the non-invasive and non-destructive ones, such as infrared spectroscopy, magnetic resonance and ultrasounds, to emerging areas as nanotechnology, biosensors and electronic noses and tongues, including those already well-established in food analysis, such as chromatographic andelectrophoretic techniques. These chapters also include two important tools for solving problems in chemical and biological analysis such as mass spectrometry and molecular-based techniques"--

Advanced Gas Chromatography in Food Analysis

Advanced Gas Chromatography in Food Analysis
  • Author : Peter Q Tranchida
  • Publisher :Unknown
  • Release Date :2019-10-30
  • Total pages :478
  • ISBN : 9781788011273
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Summary : Gas chromatography is widely used in applications involving food analysis. Typical applications pertain to the quantitative and/or qualitative analysis of food composition, natural products, food additives, and flavour and aroma components. Providing an up-to-date look at the significant advances in the technology, this book includes details on novel sample preparation processes; conventional, high-speed multidimensional gas chromatography systems, including preparative instrumentation; gas chromatography–olfactometry principles; and, finally, chemometrics principles and applications in food analysis. Aimed at providing the food researcher or analyst with detailed analytical information related to advanced gas chromatography technologies, this book is suitable for professionals and postgraduate students learning about the technique in the food industry and research.

Food Authentication

Food Authentication
  • Author : Contantinos A. Georgiou
  • Publisher :Unknown
  • Release Date :2017-05-08
  • Total pages :568
  • ISBN : 9781118810262
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Summary : 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.

Chemometrics Applications and Research

Chemometrics Applications and Research
  • Author : Andrew G. Mercader,Pablo R. Duchowicz,P. M. Sivakumar
  • Publisher :Unknown
  • Release Date :2016-03-30
  • Total pages :458
  • ISBN : 9781498722599
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Summary : This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR • Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction • Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study • Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules • Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes • Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models • Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action • Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides • Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors • Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.

Chemometrics

Chemometrics
  • Author : B.R. Kowalski
  • Publisher :Unknown
  • Release Date :2013-04-17
  • Total pages :485
  • ISBN : 9789401710268
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Summary : At a time when computerized laboratory automation is producing a da ta explosion, chemists are turning to applied mathematics and statistics for the tools to extract useful chemical information from data. This rush to find applicable methods has lead to a somewhat confusing body of literature that represents a barrier to chemists wishing to learn more about chemometrics. The confusion results partly from the mixing of chemical notation and nomenclature with those of statistics, applied mathematics and engineering. Additionally, in the absence of collaboration with mathematicians, chemists have, at times, misused data analysis methodology and even reinvented methods that have seen years of service in other fields. The Chemometrics Society has worked hard to solve this problem since it was founded in 1974 with the goal of improving communications between the chemical sciences and applied mathe matics and statistics. The NATO Advanced Study Institute on Chemometrics is evidence of this fact as it was initiated in response to a call from its membership for advanced training in several areas of chemometrics. This Institute focused on current theory and application in the new field of Chemometrics: Use of mathematical and statistical methods, Ca) to design or select optimal measurement procedures and experiments; and Cb) to provide maximum chemical information by analyzing chemical data. The Institute had two formal themes and two informal themes.

NMR Spectroscopy in Food Analysis

NMR Spectroscopy in Food Analysis
  • Author : Apostolos Spyros,Photis Dais
  • Publisher :Unknown
  • Release Date :2015-10-20
  • Total pages :229
  • ISBN : 9781782625667
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Summary : During the last two decades, the use of NMR spectroscopy for the characterization and analysis of food materials has flourished, and this trend continues to increase today. Currently, there exists no book that fulfils specifically the needs of food scientists that are interested in adding or expanding the use of NMR spectroscopy in their arsenal of food analysis techniques. Current books and monographs are rather addressed to experienced researchers in food analysis providing new information in the field. This book, written by acknowledged experts in the field, fills the gap by offering a day to day NMR guide for the food scientist, affording not only the basic theoretical aspects of NMR spectroscopy, but also practical information on sample preparation, experimental conditions and data analysis. Current developments in the field covered in this book are the availability of solid state NMR experiments such as CP/MAS and more importantly HR-MAS NMR for the analysis of semisolid foods, and the increasing use of chemometrics to analyze NMR data in food metabonomics. Moreover, this book contains an up to date discussion of MRI in food analysis including topics such as food processing and natural changes in food such as ripening. The book is a compact and complete source of information for food scientists who wish to apply methodologies based on NMR spectroscopy in food analysis. It contains information so far scattered in the primary literature, in NMR treatises and food analysis books, in a concise format that makes it appealing to food scientists who have no or minimal experience in magnetic resonance techniques. The inclusion of practical information about NMR instrumentation, experiment setup, acquisition and spectral analysis for the study of different food categories make this book a hands-on manual for food scientists wishing to implement novel NMR spectroscopy-based analytical techniques in their field.