November 26, 2020

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Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
Author : Anonim
Publisher : Newnes
Release Date : 2013-06-08
Category : Science
Total pages :512
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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

Chemometrics in Food Chemistry
Author : Anna de Juan,Sílvia Mas
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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

Chemometrics in Food Chemistry
Author : Francesco Savorani,Morten Arendt Rasmussen,Åsmund Rinnan,Søren Balling Engelsen
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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

Chemometrics in Food Chemistry
Author : Ivana Stanimirova,Michał Daszykowski,Beata Walczak
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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

Chemometrics in Food Chemistry
Author : Lucia Bertacchini,Marina Cocchi,Mario Li Vigni,Andrea Marchetti,Elisa Salvatore,Simona Sighinolfi,Michele Silvestri,Caterina Durante
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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

Chemometrics in Food Chemistry
Author : Frank Westad,Marta Bevilacqua,Federico Marini
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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 Leardi
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
Author : Alberta Tomassini,Giorgio Capuani,Maurizio Delfini,Alfredo Miccheli
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry
Author : Marta Bevilacqua,Remo Bucci,Andrea D. Magrì,Antonio L. Magrì,Riccardo Nescatelli,Federico Marini
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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

Chemometrics in Food Chemistry
Author : José Manuel Amigo,Idoia Martí,Aoife Gowen
Publisher : Elsevier Inc. Chapters
Release Date : 2013-06-08
Category : Science
Total pages :512
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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.

Encyclopaedia of Food

Encyclopaedia of Food
Author : Anonim
Publisher : Unknown
Release Date : 2016
Category : Food
Total pages :277
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Chemical Analysis of Food

Chemical Analysis of Food
Author : Yolanda Picó
Publisher : Academic Press
Release Date : 2012
Category : Science
Total pages :798
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"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"--

Chemometrics

Chemometrics
Author : B.R. Kowalski
Publisher : Springer Science & Business Media
Release Date : 2013-04-17
Category : Science
Total pages :485
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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.

Food Authentication

Food Authentication
Author : Philip R. Ashurst,M.J. Dennis
Publisher : Springer Science & Business Media
Release Date : 2013-11-11
Category : Technology & Engineering
Total pages :400
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The issue of food authenticity is not new. For centuries unscrupulous farmers and traders have attempted to 'extend', or othewise alter, their products to maximise revenues. In recent years the subject has reached new prominence and there even have been situations where food authenticity has featured as a newspaper headline in various countries. Food legislation covering the definition, and in some cases composition, of various commodities has been in place in developed countries for many years and paradoxically it is the legislative trend away from emphasis on composition and more on accurate and truthfullabeliing that has been one driving force for the authenticity issue. Another, and many would speculate as the more potent, driving force is the move towards fewer and larger supermarket chains in many countries. Such trading companies with their images of quality products, buying power and commercial standing, exercise considerable commercial power which has been claimed as a significant source of financial pressure on food prices and food commodity product quality. For whatever reason, recent food authenticity issues have become news and consumers, the media and enforcement authorities are showing more interest than ever before in the subject.

Chemometrics Applications and Research

Chemometrics Applications and Research
Author : Andrew G. Mercader,Pablo R. Duchowicz,P. M. Sivakumar
Publisher : CRC Press
Release Date : 2016-03-30
Category : Science
Total pages :458
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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.