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Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs

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

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 22357

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Prof. Dr. Abdul Rohman

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Department of Pharmaceutical Chemistry, Universitas Gadjah Mada, Yogyakarta, Indonesia
Interests: analysis of halal products authentication; analytical chemistry; chemometrics; molecular spectroscopy
Special Issues, Collections and Topics in MDPI journals

Dr. Florentinus Dika Octa Riswanto

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Faculty of Pharmacy, Universitas Sanata Dharma, Yogyakarta, Indonesia
Interests: chemometrics; pharmaceutical chemistry; spectroscopy; food analysis; machine learning
Special Issues, Collections and Topics in MDPI journals

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Dear Colleagues,

Research on food and drug analysis has become popular in the last decade. The discovery and development of natural food and drug products increase the existence of scientific challenges in the field of analytical chemistry due the complexity of the matrices, as well as other ingredients or excipients of the products. Hence, authentication studies are commonly applied as a quality control aspect for dietary and pharmaceutical products. Authentication analysis can be applied at several stages of product evaluation, including material preparation, manufacturing or formulation processes, as well as finished and marketed products. Spectroscopy, an analytical technique, is commonly applied for the qualitative and quantitative analysis of foods and drugs. The combination of spectroscopy and chemometrics techniques enables the generation of a predictive model for authentication study. With the help of an appropriate machine learning algorithm, experimental data resulting from the spectroscopic analysis can be exploited for further authentication purposes.

The present Special Issue aims to provide a comprehensive overview of the field of food and drug authentication with the employment of spectroscopy and chemometrics techniques. This Special Issue welcomes original studies and review articles on authentication, pattern recognition modelling, and other applications of spectroscopic and chemometrics in dietary and pharmaceutical product analysis.

Prof. Dr. Abdul Rohman
Dr. Florentinus Dika Octa Riswanto
Guest Editors

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Keywords

authentication
chemometrics
spectroscopy
foods, drugs
pharmaceutical chemistry
food analysis

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Published Papers (10 papers)

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Research

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12 pages, 5027 KiB

Open AccessArticle

Identification of Oak-Barrel and Stainless Steel Tanks with Oak Chips Aged Wines in Ningxia Based on Three-Dimensional Fluorescence Spectroscopy Combined with Chemometrics

by Yi Lv, Jia-Nan Wang, Yuan Jiang, Xue-Mei Ma, Feng-Lian Ma, Xing-Ling Ma, Yao Zhang, Li-Hua Tang, Wen-Xin Wang, Gui-Mei Ma and Yong-Jie Yu

Molecules 2023, 28(9), 3688; https://doi.org/10.3390/molecules28093688 - 24 Apr 2023

Cited by 5 | Viewed by 1626

Abstract

With the increased incidence of wine fraud, a fast and reliable method for wine certification has become a necessary prerequisite for the vigorous development of the global wine industry. In this study, a classification strategy based on three-dimensional fluorescence spectroscopy combined with chemometrics was proposed for oak-barrel and stainless steel tanks with oak chips aged wines. Principal component analysis (PCA), partial least squares analysis (PLS-DA), and Fisher discriminant analysis (FDA) were used to distinguish and evaluate the data matrix of the three-dimensional fluorescence spectra of wines. The results showed that FDA was superior to PCA and PLS-DA in classifying oak-barrel and stainless steel tanks with oak chips aged wines. As a general conclusion, three-dimensional fluorescence spectroscopy can provide valuable fingerprint information for the identification of oak-barrel and stainless steel tanks with oak chips aged wines, while the study will provide some theoretical references and standards for the quality control and quality assessment of oak-barrel aged wines. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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16 pages, 3846 KiB

Open AccessArticle

Analysis and Discrimination of Canadian Honey Using Quantitative NMR and Multivariate Statistical Methods

by Ian W. Burton, Mohsen Kompany-Zareh, Sophie Haverstock, Jonathan Haché, Camilo F. Martinez-Farina, Peter D. Wentzell and Fabrice Berrué

Molecules 2023, 28(4), 1656; https://doi.org/10.3390/molecules28041656 - 9 Feb 2023

Cited by 3 | Viewed by 2544

Abstract

To address the growing concern of honey adulteration in Canada and globally, a quantitative NMR method was developed to analyze 424 honey samples collected across Canada as part of two surveys in 2018 and 2019 led by the Canadian Food Inspection Agency. Based on a robust and reproducible methodology, NMR data were recorded in triplicate on a 700 MHz NMR spectrometer equipped with a cryoprobe, and the data analysis led to the identification and quantification of 33 compounds characteristic of the chemical composition of honey. The high proportion of Canadian honey in the library provided a unique opportunity to apply multivariate statistical methods including PCA, PLS-DA, and SIMCA in order to differentiate Canadian samples from the rest of the world. Through satisfactory model validation, both PLS-DA as a discriminant modeling technique and SIMCA as a class modeling method proved to be reliable at differentiating Canadian honey from a diverse set of honeys with various countries of origins and floral types. The replacement method of optimization was successfully applied for variable selection, and trigonelline, proline, and ethanol at a lower extent were identified as potential chemical markers for the discrimination of Canadian and non-Canadian honeys. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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14 pages, 1700 KiB

Open AccessArticle

Detection of Pork in Beef Meatballs Using LC-HRMS Based Untargeted Metabolomics and Chemometrics for Halal Authentication

by Anjar Windarsih, Florentinus Dika Octa Riswanto, Nor Kartini Abu Bakar, Nancy Dewi Yuliana, Dachriyanus and Abdul Rohman

Molecules 2022, 27(23), 8325; https://doi.org/10.3390/molecules27238325 - 29 Nov 2022

Cited by 12 | Viewed by 2780

Abstract

Adulteration of high-quality meat products using lower-priced meats, such as pork, is a crucial issue that could harm consumers. The consumption of pork is strictly forbidden in certain religions, such as Islam and Judaism. Therefore, the objective of this research was to develop untargeted metabolomics using liquid chromatography-high resolution mass spectrometry (LC-HRMS) combined with chemometrics for analysis of pork in beef meatballs for halal authentication. We investigated the use of non-targeted LC-HRMS as a method to detect such food adulteration. As a proof of concept using six technical replicates of pooled samples from beef and pork meat, we could show that metabolomics using LC-HRMS could be used for high-throughput screening of metabolites in meatballs made from beef and pork. Chemometrics of principal component analysis (PCA) was successfully used to differentiate beef meatballs and pork meatball samples. Partial least square-discriminant analysis (PLS-DA) clearly discriminated between halal and non-halal beef meatball samples with 100% accuracy. Orthogonal projection to latent structures-discriminant analysis (OPLS-DA) perfectly discriminated and classified meatballs made from beef, pork, and a mixture of beef-pork with a good level of fitness (R²X = 0.88, R²Y = 0.71) and good predictivity (Q² = 0.55). Partial least square (PLS) and orthogonal PLS (OPLS) were successfully applied to predict the concentration of pork present in beef meatballs with high accuracy (R² = 0.99) and high precision. Thirty-five potential metabolite markers were identified through VIP (variable important for projections) analysis. Metabolites of 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine, acetyl-l-carnitine, dl-carnitine, anserine, hypoxanthine, linoleic acid, and prolylleucine had important roles for predicting pork in beef meatballs through S-line plot analysis. It can be concluded that a combination of untargeted metabolomics using LC-HRMS and chemometrics is promising to be developed as a standard analytical method for halal authentication of highly processed meat products. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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8 pages, 1494 KiB

Open AccessArticle

Monitoring Compositional Changes in Black Soldier Fly Larvae (BSFL) Sourced from Different Waste Stream Diets Using Attenuated Total Reflectance Mid Infrared Spectroscopy and Chemometrics

by Louwrens C. Hoffman, Shuxin Zhang, Shanmugam Alagappan, Volant Wills, Olympia Yarger and Daniel Cozzolino

Molecules 2022, 27(21), 7500; https://doi.org/10.3390/molecules27217500 - 3 Nov 2022

Cited by 8 | Viewed by 2243

Abstract

Black soldier fly (Hermetia illucens, L.) larvae are characterized by their ability to convert a variety of organic matter from food waste into a sustainable source of food (e.g., protein). This study aimed to evaluate the use of attenuated total reflectance (ATR) mid-infrared (MIR) spectroscopy to monitor changes in the composition as well as to classify black soldier fly larvae (BSFL) samples collected from two growth stages (fifth and sixth instar) and two waste stream diets (bread and vegetables, soy waste). The BSFL samples were fed on either a soy or bread-vegetable mix waste in a control environment (temperature 25 °C, and humidity 70%). The frass and BSFL samples harvested as fifth and sixth instar samples were analyzed using an ATR-MIR instrument where frequencies at specific wavenumbers were compared and evaluated using different chemometric techniques. The PLS regression models yield a coefficient of determination in cross-validation (R²) > 0.80 for the prediction of the type of waste used as diet. The results of this study also indicated that the ratio between the absorbances corresponding to the amide group (1635 cm⁻¹) and lipids (2921 + 2849 cm⁻¹) region was higher in diets containing a high proportion of carbohydrates (e.g., bread-vegetable mix) compared with the soy waste diet. This study demonstrated the ability of MIR spectroscopy to classify BSFL instar samples according to the type of waste stream used as a diet. Overall, ATR-MIR spectroscopy has shown potential to be used as tool to evaluate and monitor the development and growth of BSFL. The utilization of MIR spectroscopy will allow for the development of traceability systems for BSFL. These tools will aid in risk evaluation and the identification of hazards associated with the process, thereby assisting in improving the safety and quality of BSFL intended to be used by the animal feed industry. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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17 pages, 1041 KiB

Open AccessArticle

Authentication of Citrus spp. Cold-Pressed Essential Oils by Their Oxygenated Heterocyclic Components

by Noura S. Dosoky, Prabodh Satyal and William N. Setzer

Molecules 2022, 27(19), 6277; https://doi.org/10.3390/molecules27196277 - 23 Sep 2022

Cited by 7 | Viewed by 2186

Abstract

Citrus essential oils are routinely adulterated because of the lack of regulations or reliable authentication methods. Unfortunately, the relatively simple chemical makeup and the tremendous price variations among Citrus varieties encouraged the interspecies adulteration of citrus oils. In this study, a sensitive UPLC-MS/MS method for the quantitation of 14 coumarins and furanocoumarins is developed and validated. This method was applied to screen the essential oils of 12 different Citrus species. This study, to our knowledge, represents the most comprehensive investigation of coumarin and furanocoumarin profiles across commercial-scale Citrus oils to date. Results show that the lowest amount was detected in calamansi oil. Expressed oil of Italian bergamot showed the highest furanocoumarin content and the highest level of any individual furanocoumarin (bergamottin). Notable differences were observed in the coumarin and furanocoumarin levels among oils of different crop varieties and origins within the same species. Potential correlations were observed between bergapten and xanthotoxin which matches with known biosynthetic pathways. We found patterns in furanocoumarin profiles that line up with known variations among the Citrus ancestral taxa. However, contrary to the literature, we also detected xanthotoxin in sweet orange and members of the mandarin taxon. Using multivariate analysis, we were able to divide the Citrus oils into 5 main groups and correlate them to the coumarin compositions. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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13 pages, 7420 KiB

Open AccessArticle

Grey Wolf Optimizer for Variable Selection in Quantification of Quaternary Edible Blend Oil by Ultraviolet-Visible Spectroscopy

by Rongling Zhang, Xinyan Wu, Yujie Chen, Yang Xiang, Dan Liu and Xihui Bian

Molecules 2022, 27(16), 5141; https://doi.org/10.3390/molecules27165141 - 12 Aug 2022

Cited by 12 | Viewed by 1418

Abstract

A novel swarm intelligence algorithm, discretized grey wolf optimizer (GWO), was introduced as a variable selection tool in edible blend oil analysis for the first time. In the approach, positions of wolves were updated and then discretized by logical function. The performance of a wolf pack, the iteration number and the number of wolves were investigated. The partial least squares (PLS) method was used to establish and predict single oil contents in samples. To validate the method, 102 edible blend oil samples containing soybean oil, sunflower oil, peanut oil and sesame oil were measured by an ultraviolet-visible (UV-Vis) spectrophotometer. The results demonstrated that GWO-PLS models can provide best prediction accuracy with least variables compared with full-spectrum PLS, Monte Carlo uninformative variable elimination-PLS (MCUVE-PLS) and randomization test-PLS (RT-PLS). The determination coefficients (R²) of GWO-PLS were all above 0.95. Therefore, the research indicates the feasibility of using discretized GWO for variable selection in rapid determination of quaternary edible blend oil. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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11 pages, 1709 KiB

Open AccessArticle

Comparison of Constituents and Antioxidant Activity of Above-Ground and Underground Parts of Dryopteris crassirhizoma Nakai Based on HS-SPME-GC-MS and UPLC/Q-TOF-MS

by Yanjia Wang, Baodong Liu, Xin Wang and Yawen Fan

Molecules 2022, 27(15), 4991; https://doi.org/10.3390/molecules27154991 - 5 Aug 2022

Cited by 4 | Viewed by 1586

Abstract

Dryopteris crassirhizoma Nakai is a Chinese traditional medicinal fern plant for heat-clearing and detoxifying, promoting blood circulation and dissipating blood stasis. Previous researches showed that many factors could influence the components of medicinal plants, and the plant part is one of the main factors. So far, only the underground part of D. crassirhizoma, called “Mianma Guanzhong”, has been widely sold in the market. However, the above-ground part was usually at low utilization, resulting in a waste of medicinal resources. In order to further develop and utilize the medicinal resources of D. crassirhizoma, the constituents, total flavonoid contents and antioxidant activity of the above-ground and underground parts of D. crassirhizoma were tentatively analyzed and compared based on HS-SPME-GC-MS and UPLC/Q-TOF-MS. The results showed that (1) the volatile components were mainly focused in the above-ground part of D. crassirhizoma, including 3-carene, isoledene, ionene, 4-amino-1-naphthol and furfural. (2) Nonvolatile components of the underground part of D. crassirhizoma contained phenolic acid, flavonoids, phloroglucinol and less fatty acid. (3) The common compounds of the above-ground and underground parts of D. crassirhizoma were phenolic acid and flavaspidic acid AB. (4) Antioxidant activity of the underground part was stronger than that of the above-ground part of D. crassirhizoma. In conclusion, both the above-ground and underground parts of D. crassirhizoma are important medicinal resources worthy of further development. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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15 pages, 579 KiB

Open AccessArticle

Classification of Polish Natural Bee Honeys Based on Their Chemical Composition

by Barbara Pacholczyk-Sienicka, Grzegorz Ciepielowski, Jakub Modranka, Tomasz Bartosik and Łukasz Albrecht

Molecules 2022, 27(15), 4844; https://doi.org/10.3390/molecules27154844 - 28 Jul 2022

Cited by 3 | Viewed by 1708

Abstract

The targeted quantitative NMR (qNMR) approach is a powerful analytical tool, which can be applied to classify and/or determine the authenticity of honey samples. In our study, this technique was used to determine the chemical profiles of different types of Polish honey samples, featured by variable contents of main sugars, free amino acids, and 5-(hydroxymethyl)furfural. One-way analysis of variance (ANOVA) was performed on concentrations of selected compounds to determine significant differences in their levels between all types of honey. For pattern recognition, principal component analysis (PCA) was conducted and good separations between all honey samples were obtained. The results of present studies allow the differentiation of honey samples based on the content of sucrose, glucose, and fructose, as well as amino acids such as tyrosine, phenylalanine, proline, and alanine. Our results indicated that the combination of qNMR with chemometric analysis may serve as a supplementary tool in specifying honeys. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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16 pages, 2643 KiB

Open AccessArticle

Authentication of Shenqi Fuzheng Injection via UPLC-Coupled Ion Mobility—Mass Spectrometry and Chemometrics with Kendrick Mass Defect Filter Data Mining

by Xingdong Wu, Yaowen Liu, Zijia Zhang, Zhihuang Ou, Guoxiang Wang, Tengqian Zhang, Huali Long, Min Lei, Liangfeng Liu, Wenhua Huang, Jinjun Hou, Wanying Wu and De-an Guo

Molecules 2022, 27(15), 4734; https://doi.org/10.3390/molecules27154734 - 24 Jul 2022

Cited by 4 | Viewed by 2111

Abstract

Nearly 5% of the Shenqi Fuzheng Injection’s dry weight comes from the secondary metabolites of Radix codonopsis and Radix astragali. However, the chemical composition of these metabolites is still vague, which hinders the authentication of Shenqi Fuzheng Injection (SFI). Ultra-high performance liquid chromatography with a charged aerosol detector was used to achieve the profiling of these secondary metabolites in SFI in a single chromatogram. The chemical information in the chromatographic profile was characterized by ion mobility and high-resolution mass spectrometry. Polygonal mass defect filtering (PMDF) combined with Kendrick mass defect filtering (KMDF) was performed to screen potential secondary metabolites. A total of 223 secondary metabolites were characterized from the SFI fingerprints, including 58 flavonoids, 71 saponins, 50 alkaloids, 30 polyene and polycynes, and 14 other compounds. Among them, 106 components, mainly flavonoids and saponins, are contributed by Radix astragali, while 54 components, mainly alkaloids and polyene and polycynes, are contributed by Radix codonopsis, with 33 components coming from both herbs. There were 64 components characterized using the KMDF method, which increased the number of characterized components in SFI by 28.70%. This study provides a solid foundation for the authentification of SFIs and the analysis of its chemical composition. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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Review

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13 pages, 1577 KiB

Open AccessReview

The Application of Chemometrics in Metabolomic and Lipidomic Analysis Data Presentation for Halal Authentication of Meat Products

by Vevi Maritha, Putri Widyanti Harlina, Ida Musfiroh, Amirah Mohd Gazzali and Muchtaridi Muchtaridi

Molecules 2022, 27(21), 7571; https://doi.org/10.3390/molecules27217571 - 4 Nov 2022

Cited by 10 | Viewed by 2740

Abstract

The halal status of meat products is an important factor being considered by many parties, especially Muslims. Analytical methods that have good specificity for the authentication of halal meat products are important as quality assurance to consumers. Metabolomic and lipidomic are two useful strategies in distinguishing halal and non-halal meat. Metabolomic and lipidomic analysis produce a large amount of data, thus chemometrics are needed to interpret and simplify the analytical data to ease understanding. This review explored the published literature indexed in PubMed, Scopus, and Google Scholar on the application of chemometrics as a tool in handling the large amount of data generated from metabolomic and lipidomic studies specifically in the halal authentication of meat products. The type of chemometric methods used is described and the efficiency of time in distinguishing the halal and non-halal meat products using chemometrics methods such as PCA, HCA, PLS-DA, and OPLS-DA is discussed. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics for Authentication of Foods and Drugs)

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