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Chemometric and Spectroscopic Methods in Food Analysis

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (15 March 2023) | Viewed by 11573

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Dr. Daniel Cozzolino

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Centre for Nutrition and Food Sciences, Queensland Alliance for Agriculture and Food Innovation (QAAFI), The University of Queensland, Brisbane, QLD 4072, Australia
Interests: spectroscopy; chemometrics; food chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

New and challenging issues have emerged in both the food industry and food value chains as they have become globally interconnected. Several issues that are gaining attention from the industry, government, and standard setting organizations are those related to the development of tools that can not only measure the composition of food promptly and efficiently but also monitor and guarantee the safety and origin of foods (e.g., authenticity, fraud, provenance, traceability). Data analytics and multivariate data analysis (chemometrics) combined with a wide range of spectroscopic techniques (e.g., NIR, MIR, Raman, hyperspectral) have been applied and evaluated to increase the effectiveness of rapid and non-destructive analytical techniques utilized by the food industry. Adapting and applying these techniques to monitor food composition, authenticity, etc. efficiently and consistently requires a good understanding not only of the food characteristics (e.g., chemical, biochemical, functional properties), but also of the principles of chemometrics and spectroscopy.

The aim of this Special Issue on “Chemometric and Spectroscopic Methods in Food Analysis” is to bring together experts in the topic of chemometrics and spectroscopy applied to food analysis, as well as to provide an overview of the state of the art in techniques and methods that are currently available (e.g., portable, handheld instrumentation, new algorithms) in the field of food analysis.

Dr. Daniel Cozzolino
Guest Editor

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

chemometrics
fingerprinting
rapid methods
NIR
infrared
hyperspectral
Raman
MIR

Published Papers (4 papers)

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Research

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11 pages, 2241 KiB

Open AccessArticle

Green Chemometric-Assisted Characterization of Common and Black Varieties of Celery

by Alessandra Biancolillo, Martina Foschi, Leila D’Alonzo, Valter Di Cecco, Marco Di Santo, Luciano Di Martino and Angelo Antonio D’Archivio

Molecules 2023, 28(3), 1181; https://doi.org/10.3390/molecules28031181 - 25 Jan 2023

Viewed by 1023

Abstract

Celery (Apium graveolens L., var. Dulce), is a biennial herbaceous plant belonging to the Apiaceae family, cultivated in humid soils in the Mediterranean basin, in Central-Southern Europe, and in Asia. Despite its wide diffusion and although it is well-known that cultivar/origin strongly influences plant composition, only a few studies have been carried out on the different types of celery. The present work aims to investigate four different Italian types of celery (two common, Elne and Magnum celery, and two black, Torricella Peligna Black and Trevi Black celery), and to test, whether the combination of FT-IR spectroscopy and chemometrics allows their ecotype discrimination. The peculiarity of this study lies in the fact that all the analyzed celeries were grown in the same experimental field under the same soil and climate conditions. Consequently, the differences captured by the FT-IR-based tool are mainly imputable to the different ecotypes. In order to achieve this goal, FT-IR profiles were handled by two diverse classifiers: sequential preprocessing through ORThogonalization (SPORT) and soft independent modeling by class analogy (SIMCA). Eventually, the highest classification rate (90%, on an external set of 100 samples) has been achieved by SPORT. Full article

(This article belongs to the Special Issue Chemometric and Spectroscopic Methods in Food Analysis)

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15 pages, 3384 KiB

Open AccessArticle

The Rapid Non-Destructive Detection of Adulteration and Its Degree of Tieguanyin by Fluorescence Hyperspectral Technology

by Yan Hu and Zhiliang Kang

Molecules 2022, 27(4), 1196; https://doi.org/10.3390/molecules27041196 - 10 Feb 2022

Cited by 13 | Viewed by 1798

Abstract

Tieguanyin is one of the top ten most popular teas and the representative of oolong tea in China. In this study, a rapid and non-destructive method is developed to detect adulterated tea and its degree. Benshan is used as the adulterated tea, which is about 0%, 10%, 20%, 30%, 40%, and 50% of the total weight of tea samples, mixed with Tieguanyin. Taking the fluorescence spectra from 475 to 1000 nm, we then established the 2-and 6-class discriminant models. The 2-class discriminant models had the best evaluation index when using SG-CARS-SVM, which can reach a 100.00% overall accuracy, 100.00% specificity, 100% sensitivity, and the least time was 1.2088 s, which can accurately identify pure and adulterated tea; among the 6-class discriminant models (0% (pure Tieguanyin), 10, 20, 30, 40, and 50%), with the increasing difficulty of adulteration, SNV-RF-SVM had the best evaluation index, the highest overall accuracy reached 94.27%, and the least time was 0.00698 s. In general, the results indicated that the two classification methods explored in this study can obtain the best effects. The fluorescence hyperspectral technology has a broad scope and feasibility in the non-destructive detection of adulterated tea and other fields. Full article

(This article belongs to the Special Issue Chemometric and Spectroscopic Methods in Food Analysis)

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Review

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24 pages, 2711 KiB

Open AccessReview

Toward the Non-Targeted Detection of Adulterated Virgin Olive Oil with Edible Oils via FTIR Spectroscopy & Chemometrics: Research Methodology Trends, Gaps and Future Perspectives

by Stella A. Ordoudi, Lorenzo Strani and Marina Cocchi

Molecules 2023, 28(1), 337; https://doi.org/10.3390/molecules28010337 - 01 Jan 2023

Cited by 7 | Viewed by 2669

Abstract

Fourier-Transform mid-infrared (FTIR) spectroscopy offers a strong candidate screening tool for rapid, non-destructive and early detection of unauthorized virgin olive oil blends with other edible oils. Potential applications to the official anti-fraud control are supported by dozens of research articles with a “proof-of-concept” study approach through different chemometric workflows for comprehensive spectral analysis. It may also assist non-targeted authenticity testing, an emerging goal for modern food fraud inspection systems. Hence, FTIR-based methods need to be standardized and validated to be accepted by the olive industry and official regulators. Thus far, several literature reviews evaluated the competence of FTIR standalone or compared with other vibrational techniques only in view of the chemometric methodology, regardless of the inherent characteristics of the product spectra or the application scope. Regarding authenticity testing, every step of the methodology workflow, and not only the post-acquisition steps, need thorough validation. In this context, the present review investigates the progress in the research methodology on FTIR-based detection of virgin olive oil adulteration over a period of more than 25 years with the aim to capture the trends, identify gaps or misuses in the existing literature and highlight intriguing topics for future studies. An extensive search in Scopus, Web of Science and Google Scholar, combined with bibliometric analysis, helped to extract qualitative and quantitative information from publication sources. Our findings verified that intercomparison of literature results is often impossible; sampling design, FTIR spectral acquisition and performance evaluation are critical methodological issues that need more specific guidance and criteria for application to product authenticity testing. Full article

(This article belongs to the Special Issue Chemometric and Spectroscopic Methods in Food Analysis)

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22 pages, 1117 KiB

Open AccessReview

Contemporary Developments and Emerging Trends in the Application of Spectroscopy Techniques: A Particular Reference to Coconut (Cocos nucifera L.)

by Ravi Pandiselvam, Rathnakumar Kaavya, Sergio I. Martinez Monteagudo, V. Divya, Surangna Jain, Anandu Chandra Khanashyam, Anjineyulu Kothakota, V. Arun Prasath, S. V. Ramesh, N. U. Sruthi, Manoj Kumar, M. R. Manikantan, Chinnaraja Ashok Kumar, Amin Mousavi Khaneghah and Daniel Cozzolino

Molecules 2022, 27(10), 3250; https://doi.org/10.3390/molecules27103250 - 19 May 2022

Cited by 11 | Viewed by 5263

Abstract

The number of food frauds in coconut-based products is increasing due to higher consumer demands for these products. Rising health consciousness, public awareness and increased concerns about food safety and quality have made authorities and various other certifying agencies focus more on the authentication of coconut products. As the conventional techniques for determining the quality attributes of coconut are destructive and time-consuming, non-destructive testing methods which are accurate, rapid, and easy to perform with no detrimental sampling methods are currently gaining importance. Spectroscopic methods such as nuclear magnetic resonance (NMR), infrared (IR)spectroscopy, mid-infrared (MIR)spectroscopy, near-infrared (NIR) spectroscopy, ultraviolet-visible (UV-VIS) spectroscopy, fluorescence spectroscopy, Fourier-transform infrared spectroscopy (FTIR), and Raman spectroscopy (RS) are gaining in importance for determining the oxidative stability of coconut oil, the adulteration of oils, and the detection of harmful additives, pathogens, and toxins in coconut products and are also employed in deducing the interactions in food constituents, and microbial contaminations. The objective of this review is to provide a comprehensive analysis on the various spectroscopic techniques along with different chemometric approaches for the successful authentication and quality determination of coconut products. The manuscript was prepared by analyzing and compiling the articles that were collected from various databases such as PubMed, Google Scholar, Scopus and ScienceDirect. The spectroscopic techniques in combination with chemometrics were shown to be successful in the authentication of coconut products. RS and NMR spectroscopy techniques proved their utility and accuracy in assessing the changes in coconut oil’s chemical and viscosity profile. FTIR spectroscopy was successfully utilized to analyze the oxidation levels and determine the authenticity of coconut oils. An FT-NIR-based analysis of various coconut samples confirmed the acceptable levels of accuracy in prediction. These non-destructive methods of spectroscopy offer a broad spectrum of applications in food processing industries to detect adulterants. Moreover, the combined chemometrics and spectroscopy detection method is a versatile and accurate measurement for adulterant identification. Full article

(This article belongs to the Special Issue Chemometric and Spectroscopic Methods in Food Analysis)

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