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Application of Analytical Methods in Food, Drug, and Natural Products Research

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

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 42151

Special Issue Editors

Prof. Dr. Angelo Antonio D’Archivio

E-Mail Website
Guest Editor
Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio Coppito, 67100 L’Aquila, Italy
Interests: chromatographic analysis; application of chemometrics to data analysis and optimization; quantitative structure–property relationship methodology; food analysis; food traceability
Special Issues, Collections and Topics in MDPI journals
Dr. Alessandra Biancolillo

E-Mail Website
Guest Editor
Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio Coppito, 67100 L’Aquila, Italy
Interests: data analysis; chemometrics; food analysis; data-fusion; spectroscopy; classification; variable selection; analytical chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Natural products, foods, and drugs are part of our daily lives, and, often, the boundary between one and another is blurred. Traditionally, natural products have been used as possible alternative to drugs, but they have attained increasing attention in the past few years. Today, natural products can be found in different areas, e.g., in cosmetics, for exploiting their potential beneficial effects, or in pharmaceutical formulations, for integrating possible deficiencies, to mention but a few fields of their application. Food can be viewed as a particular type of natural product. In fact, even in the gastronomic sector, there is growing interest in organic products, grown and harvested following environmentally friendly procedures. All this interest in high-quality foodstuffs and natural products highlights the awareness of their use and assumptions regarding salubrious effects on consumers. Despite the clear benefits food and natural products can provide, there are situations in which it is necessary to develop synthetic pharmaceutical drugs. Consequently, while, one the one hand, it is of interest to understand the characteristics and properties of food and natural products, on the other, it is still necessary for old and new drugs to be studied and developed, in order to have as many resources as possible for treating diseases and ailments. In light of these considerations, it is clear that analytical chemistry has a key role to play. In fact, it is its task to investigate these substances, to characterize their properties, and to evaluate any advantages or disadvantages of their intake.

The present Special Issue rests on this rationale and aims at collecting applications of analytical methodologies finalized for the characterization of food, natural products, and drugs. In light of this, the submission of research focused on the use of analytical tools to assess these is highly encouraged. If they cover the same area of interest, reviews providing an overview of the latest trends in this regard are also very welcome.

Prof. Dr. Angelo Antonio D’Archivio
Dr. Alessandra Biancolillo
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

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

  • food characterization
  • food quality check
  • natural products characterization
  • natural products’ properties
  • novel analytical methods in food/natural products analysis
  • drugs characterization
  • drugs quality check

Published Papers (17 papers)

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Research

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15 pages, 4816 KiB  
Article
Development of an HPLC-MS/MS Method for the Determination of Alkaloids in Lupins
by Fabiola Eugelio, Sara Palmieri, Federico Fanti, Luana Messuri, Alessia Pepe, Dario Compagnone and Manuel Sergi
Molecules 2023, 28(4), 1531; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28041531 - 05 Feb 2023
Cited by 4 | Viewed by 4364
Abstract
Lupin alkaloids (LAs) represent a class of toxic secondary metabolites in plants, in particular in Lupinus spp.; they are produced as a defense mechanism due to their strong bitter taste and are very dangerous for human and animals. In this work, a sensitive [...] Read more.
Lupin alkaloids (LAs) represent a class of toxic secondary metabolites in plants, in particular in Lupinus spp.; they are produced as a defense mechanism due to their strong bitter taste and are very dangerous for human and animals. In this work, a sensitive and reliable high performance liquid chromatography—tandem mass spectrometry (HPLC-MS/MS) analytical method for the identification and quantification of thirteen lupin alkaloids was developed and validated according to FDA guidelines. Efficient extraction and clean-up steps, carried out by solid-phase extraction, were finely tuned on the basis of the characteristics of the analytes and lupin samples, providing good selectivity with minimized matrix interference. The effectiveness of the method was proven by the satisfactory recovery values obtained for most of the analytes and a matrix effect ≤23% for all tested levels. In addition, a sensitive and reliable determination of the target compounds was obtained; LOQs were between 1 and 25 µg Kg−1, i.e., below the requested maximum levels (<200 mg Kg−1). The method was applied to evaluate the LAs profile in different batches of raw L. albus L. samples, varying in size and across farming treatments. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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12 pages, 1989 KiB  
Article
Establishment of LC-MS/MS Method for Determination of GMDTC in Rat Plasma and Its Application in Preclinical Pharmacokinetics
by Wei Hu, Zhi-Yong Zhong, Yu-Ting Gao, Xue-Feng Ren, Hai-Yang Liu and Xiao-Jiang Tang
Molecules 2023, 28(3), 1191; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28031191 - 25 Jan 2023
Cited by 1 | Viewed by 1384
Abstract
Sodium (S)-2-(dithiocarboxylato((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)amino)-4(methylthio)butanoate (GMDTC) is the first compound to use cadmium repellent as an indication. In this paper, we established and validated a bioanalytical method for the determination of GMDTC in rat plasma, and used it to determine the drug concentrations in the plasma [...] Read more.
Sodium (S)-2-(dithiocarboxylato((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)amino)-4(methylthio)butanoate (GMDTC) is the first compound to use cadmium repellent as an indication. In this paper, we established and validated a bioanalytical method for the determination of GMDTC in rat plasma, and used it to determine the drug concentrations in the plasma of rats after intravenous dosing in different genders and dosages. After pretreating the plasma samples with an acetonitrile–water–ammonia solution (70:30:1.25, v/v/v), liquid chromatographic separations were efficiently achieved with a XBridge C18 column using a 5 min gradient system of aqueous ammonium bicarbonate and 95% acetonitrile–water solution (95:5, v/v) as the eluent. The GMDTC and metolazone (internal standard, IS) detection were carried out using high-performance liquid chromatography coupled with triple quadrupole mass spectrometry (LC–MS/MS), monitored at m/z 390.06–324.1 (for the GMDTC, tR: 2.03 min) and m/z 366.0–259.2 (for IS, tR: 3.88 min). The GMDTC was stable under various testing conditions, and this analytical method conforms to the verification standard of biological analysis methods. The half-life (t1/2) was determined to be 0.54–0.65 h for the intravenous, mean distribution volume and clearances were 1.08–2.08 L/kg and 1–3 L/h/kg, respectively. The AUC0-t and AUC0-∞ found after increasing the dosage exhibited a linear relationship with the administered dose. There were no statistically significant differences in the values obtained for the different genders at dosages of 50, 100 and 250 mg/kg, respectively (p > 0.05). This is the first report of a bioanalytical method to quantify GMDTC in rat plasma using LC–MS/MS, which provides useful information for the study of its pharmacological effects and clinical applications. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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19 pages, 2133 KiB  
Article
Comparative Analysis of Acanthopanacis Cortex and Periplocae Cortex Using an Electronic Nose and Gas Chromatography–Mass Spectrometry Coupled with Multivariate Statistical Analysis
by Li Sun, Jing Wu, Kang Wang, Tiantian Liang, Quanhui Liu, Junfeng Yan, Ying Yang, Ke Qiao, Sui Ma and Di Wang
Molecules 2022, 27(24), 8964; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27248964 - 16 Dec 2022
Cited by 2 | Viewed by 1183
Abstract
Chinese Herbal Medicines (CHMs) can be identified by experts according to their odors. However, the identification of these medicines is subjective and requires long-term experience. The samples of Acanthopanacis Cortex and Periplocae Cortex used were dried cortexes, which are often confused in the [...] Read more.
Chinese Herbal Medicines (CHMs) can be identified by experts according to their odors. However, the identification of these medicines is subjective and requires long-term experience. The samples of Acanthopanacis Cortex and Periplocae Cortex used were dried cortexes, which are often confused in the market due to their similar appearance, but their chemical composition and odor are different. The clinical use of the two herbs is different, but the phenomenon of being confused with each other often occurs. Therefore, we used an electronic nose (E-nose) to explore the differences in odor information between the two species for fast and robust discrimination, in order to provide a scientific basis for avoiding confusion and misuse in the process of production, circulation and clinical use. In this study, the odor and volatile components of these two medicinal materials were detected by the E-nose and by gas chromatography–mass spectrometry (GC-MS), respectively. An E-nose combined with pattern analysis methods such as principal component analysis (PCA) and partial least squares (PLS) was used to discriminate the cortex samples. The E-nose was used to determine the odors of the samples and enable rapid differentiation of Acanthopanacis Cortex and Periplocae Cortex. GC-MS was utilized to reveal the differences between the volatile constituents of Acanthopanacis Cortex and Periplocae Cortex. In all, 82 components including 9 co-contained components were extracted by chromatographic peak integration and matching, and 24 constituents could be used as chemical markers to distinguish these two species. The E-nose detection technology is able to discriminate between Acanthopanacis Cortex and Periplocae Cortex, with GC-MS providing support to determine the material basis of the E-nose sensors’ response. The proposed method is rapid, simple, eco-friendly and can successfully differentiate these two medicinal materials by their odors. It can be applied to quality control links such as online detection, and also provide reference for the establishment of other rapid detection methods. The further development and utilization of this technology is conducive to the further supervision of the quality of CHMs and the healthy development of the industry. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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12 pages, 2933 KiB  
Article
Development and Validation for Quantification of 7-Nitroso Impurity in Sitagliptin by Ultraperformance Liquid Chromatography with Triple Quadrupole Mass Spectrometry
by Hari Naga Prasada Reddy Chittireddy, J. V. Shanmukha Kumar, Anuradha Bhimireddy, Mohammed Rafi Shaik, Merajuddin Khan, Syed Farooq Adil, Mujeeb Khan and Fatimah N. Aldhuwayhi
Molecules 2022, 27(23), 8581; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27238581 - 05 Dec 2022
Cited by 2 | Viewed by 3137
Abstract
The purpose of this research study was to develop an analytical method for the quantification of 7-nitroso-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4] triazolo [4,3-a] pyrazine (7-nitroso impurity), which is a potential genotoxic impurity. Since sitagliptin is an anti-diabetic medication used to treat type 2 diabetes and the duration [...] Read more.
The purpose of this research study was to develop an analytical method for the quantification of 7-nitroso-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4] triazolo [4,3-a] pyrazine (7-nitroso impurity), which is a potential genotoxic impurity. Since sitagliptin is an anti-diabetic medication used to treat type 2 diabetes and the duration of the treatment is long-term, the content of nitroso impurity must be controlled by using suitable techniques. To quantify this impurity, a highly sensitive and reproducible ultraperformance liquid chromatography with triple quadrupole mass spectrometry (UHPLC-MS/MS) method was developed. The analysis was performed on a Kromasil-100, with a C18 column (100 mm × 4.6 mm with a particle size of 3.5 µm) at an oven temperature of approximately 40 °C. The mobile phase was composed of 0.12% formic acid in water, with methanol as mobile phases A and B, and the flow rate was set to 0.6 mL/min. The method was validated according to the current International Council for Harmonisation (ICH) guidelines with respect to acceptable limits, specificity, reproducibility, accuracy, linearity, precision, ruggedness and robustness. This method is useful for the detection of the impurity at the lowest limit of detection (LOD), which was 0.002 ppm, and the lowest limit of quantification (LOQ), which was 0.005 ppm. This method was linear in the range of 0.005 to 0.06 ppm and the square of the correlation coefficient (R2) was determined to be > 0.99. This method could help to determine the impurity in the regular analysis of sitagliptin drug substances and drug products. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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23 pages, 8720 KiB  
Article
Chemical Stability Study of H1 Antihistaminic Drugs from the First and the Second Generations, Diphenhydramine, Azelastine and Bepotastine, in Pure APIs and in the Presence of Two Excipients, Citric Acid and Polyvinyl Alcohol
by Anna Gumieniczek, Karolina Lejwoda and Natalia Data
Molecules 2022, 27(23), 8322; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27238322 - 29 Nov 2022
Cited by 2 | Viewed by 2064
Abstract
The chemical stability of diphenhydramine (DIPH), azelastine (AZE) and bepotastine (BEPO) was examined in solutions and solids. The drugs were subjected to high temperature (70 °C for 35 h) or UV/VIS light (18.902–94.510 kJ/m2) at pH 1–13, to examine their percentage [...] Read more.
The chemical stability of diphenhydramine (DIPH), azelastine (AZE) and bepotastine (BEPO) was examined in solutions and solids. The drugs were subjected to high temperature (70 °C for 35 h) or UV/VIS light (18.902–94.510 kJ/m2) at pH 1–13, to examine their percentage degradation and kinetics of degradation. Further, the stability of solid DIPH, AZE and BEPO was examined in the presence of excipients of different reactivity, i.e., citric acid (CA) and polyvinyl alcohol (PVA) under high temperature/high humidity (70 °C/80% RH) or UV/VIS light (94.510 kJ/m2). Under high temperature, DIPH degraded visibly (>19%) at pH 1 and 4, AZE was shown stable, while the degradation of BEPO was rather high (>17%) in all pH conditions. Under UV/VIS irradiation all the drugs were shown labile with degradation in the range 5.5–96.3%. As far as the solid mixtures were concerned, all drugs interacted with excipients, especially under high temperature/high humidity or UV/VIS light. As a result, DIPH, AZE and BEPO were compared in terms of their stability, with regard to their different structures and acid/base properties. All these results may be helpful for manufacturing, storing and applying these drugs in their topical (skin, nasal and ocular), oral and injectable formulations. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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10 pages, 1294 KiB  
Article
Characterization and Authentication of “Ricotta” Whey Cheeses through GC-FID Analysis of Fatty Acid Profile and Chemometrics
by Alessandra Biancolillo, Samantha Reale, Martina Foschi, Emanuele Bertini, Lavinia Antonelli and Angelo Antonio D’Archivio
Molecules 2022, 27(21), 7401; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27217401 - 31 Oct 2022
Cited by 1 | Viewed by 1072
Abstract
The fatty acid (FA) profiles of 240 samples of ricotta whey cheese made from sheep, goat, cow, or water buffalo milk were analyzed by gas-chromatography (GC). Then, sequential preprocessing through orthogonalization (SPORT) was used in order to classify samples according to the nature [...] Read more.
The fatty acid (FA) profiles of 240 samples of ricotta whey cheese made from sheep, goat, cow, or water buffalo milk were analyzed by gas-chromatography (GC). Then, sequential preprocessing through orthogonalization (SPORT) was used in order to classify samples according to the nature of the milk they were made from. This strategy achieved excellent results, correctly classifying 77 (out of 80) validation samples. Eventually, since 36 (over 114) sheep ricotta whey cheeses were PDO products, a second classification problem, finalizing the discrimination of PDO and Non-PDO dairies, was faced. In this case, two classifiers were used, SPORT and soft independent modelling by class analogy (SIMCA). Both approaches provided more than satisfying results; in fact, SPORT properly assigned 63 (of 65) test samples, whereas the SIMCA model accepted 14 PDO individuals over 15 (93.3% sensitivity) and correctly rejected all the other samples (100.0% specificity). In conclusion, all the tested approaches resulted as suitable for the two fixed purposes. Eventually, variable importance in projection (VIP) analysis was used to understand which FAs characterize the different categories of ricotta. Among the 22 analyzed compounds, about 10 are considered the most relevant for the solution of the investigated problems. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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17 pages, 2660 KiB  
Article
Exploratory Quality Control Study for Polygonum multiflorum Thunb. Using Dinuclear Anthraquinones with Potential Hepatotoxicity
by Huiyu Gao, Jianbo Yang, Xueting Wang, Yunfei Song, Xianlong Cheng, Feng Wei, Ying Wang, Donglin Gu, Hua Sun and Shuangcheng Ma
Molecules 2022, 27(19), 6760; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27196760 - 10 Oct 2022
Cited by 4 | Viewed by 1394
Abstract
In recent years, the hepatotoxicity of Polygoni Multiflora Radix (PMR) has attracted increased research interest. Some studies suggest that anthraquinone may be the main hepatotoxic component. Most of the relevant studies have focused on the mononuclear anthraquinone component rather than binuclear anthraquinones. The [...] Read more.
In recent years, the hepatotoxicity of Polygoni Multiflora Radix (PMR) has attracted increased research interest. Some studies suggest that anthraquinone may be the main hepatotoxic component. Most of the relevant studies have focused on the mononuclear anthraquinone component rather than binuclear anthraquinones. The hepatotoxicity of dinuclear anthraquinone (dianthrone) was investigated in a cell-based model. Next, a method for the determination of six free and total dianthonones in PMR and PMR Praeparata (PMRP) was established using ultra-high-performance liquid chromatography triple quadrupole mass spectrometry (UPLC-QQQ-MS/MS), which was then used to analyze the collected samples. The data show that four binuclear anthraquinone compounds were hepatotoxic and may be potential toxicity indicators for the safety evaluation of PMR and PMRP. Herein, we provide a theoretical basis for the improvement of PMRP quality standards. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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21 pages, 4781 KiB  
Article
Research on Processing-Induced Chemical Variations in Polygonatum Cyrtonema Rhizome by Integrating Metabolomics and Glycomics
by Tong Jiang, Tong Wu, Peiyun Gao, Lixia Wang, Xiaoyun Yang, Xiaoxu Chen, Yingying Chen, Chunyu Yue, Keqing Liang, Liying Tang and Zhuju Wang
Molecules 2022, 27(18), 5869; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27185869 - 10 Sep 2022
Cited by 7 | Viewed by 1838
Abstract
Polygonatum cyrtonema rhizome (PCR), the dried sweet rhizome of Polygonatum cyrtonema Hua, is commonly used as a tonic remedy and a functional food in Asia, Europe, and North America. Multiple components, including secondary metabolites, monosaccharides, oligosaccharides, and polysaccharides, collectively contribute to the therapeutic [...] Read more.
Polygonatum cyrtonema rhizome (PCR), the dried sweet rhizome of Polygonatum cyrtonema Hua, is commonly used as a tonic remedy and a functional food in Asia, Europe, and North America. Multiple components, including secondary metabolites, monosaccharides, oligosaccharides, and polysaccharides, collectively contribute to the therapeutic effects of PCR. Processing time exerts a significant influence on the quality of PCR, but the various processing stages have not been comprehensively chemically profiled. It is urgent to study processing-induced chemical variations in PCR to control the processing degree. In this study, multiple chromatographic and mass spectrometric techniques were used in combination with multivariate statistical analysis to perform qualitative and quantitative research on secondary metabolites and carbohydrates in PCR during processing. The results demonstrated that PCR processing can be divided into three stages, namely the raw stage (0 h), the middle stage (1–6 h), and the late stage (8–18 h). Twenty differential compounds were screened from secondary metabolites and oligosaccharides to distinguish PCR in different processing stages. Furthermore, the chemical variations of Polygonatum cyrtonema polysaccharides (PCP) also entered a new stage after processing for 6 h. Multiple chemical mechanisms, including hydrolysis, oxidative decomposition, dehydration, Maillard reaction, and polymerization were involved in the processing. This work provides a scientific basis to reveal the relationship between processing stage and chemical variations. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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17 pages, 2639 KiB  
Article
Integrating Anti-Influenza Virus Activity and Chemical Pattern Recognition to Explore the Quality Evaluation Method of Lonicerae Japonicae Flos
by Xueqing Xie, Lifei Gu, Wanyi Xu, Xiean Yu, Guo Yin, Jue Wang, Yibao Jin, Lijun Wang, Bing Wang and Tiejie Wang
Molecules 2022, 27(18), 5789; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27185789 - 07 Sep 2022
Cited by 7 | Viewed by 1380
Abstract
Lonicerae japonicae flos (LJF, Lonicera japonica Thunb.) is adopted as a core herb for preventing and treating influenza. However, the anti-influenza virus components of LJF and the impact of quality-affecting factors on the anti-influenza activity of LJF have not been systematically investigated. In [...] Read more.
Lonicerae japonicae flos (LJF, Lonicera japonica Thunb.) is adopted as a core herb for preventing and treating influenza. However, the anti-influenza virus components of LJF and the impact of quality-affecting factors on the anti-influenza activity of LJF have not been systematically investigated. In this study, a strategy integrating anti-influenza virus activity, ultrahigh-performance liquid chromatography fingerprint and chemical pattern recognition was proposed for the efficacy and quality evaluation of LJF. As a result, six bioactive compounds were screened out and identified as neochlorogenic acid, chlorogenic acid, cryptochlorogenic acid, 4,5-Di-O-caffeoylquinic acid, sweroside and secoxyloganin. Based on the bioactive compounds, chemical pattern recognition models of LJF were established by a linear discriminant analysis (LDA). The results of the LDA models and anti-influenza virus activity demonstrated that cultivation pattern significantly affected the anti-influenza effect of LJF and that the neuraminidase inhibition rate of wild LJF was significantly higher than that of cultivated LJF. Moreover, the quality of LJF samples with different processing methods and geographical origins showed no obvious difference. Overall, the proposed strategy in the current study revealed the anti-influenza virus components of LJF and provided a feasible method for thequality evaluation of LJF, which has great importance for assuring the clinical effect against influenza of LJF. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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21 pages, 3663 KiB  
Article
Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics
by Eleonora Truzzi, Caterina Durante, Davide Bertelli, Benedetta Catellani, Samuele Pellacani and Stefania Benvenuti
Molecules 2022, 27(17), 5618; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27175618 - 31 Aug 2022
Cited by 3 | Viewed by 1855
Abstract
In the present work, the applicability of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, coupled with chemometric tools in recognizing essential oils (EOs) for routine control, was evaluated. EOs belonging to Mentha, Cymbopogon, and Lavandula families and to S. rosmarinus and [...] Read more.
In the present work, the applicability of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, coupled with chemometric tools in recognizing essential oils (EOs) for routine control, was evaluated. EOs belonging to Mentha, Cymbopogon, and Lavandula families and to S. rosmarinus and T. vulgaris species were analyzed, and the performance of several untargeted approaches, based on the synergistic combination of ATR-FTIR and Partial Least Squares Discriminant Analysis (PLS-DA), was tested to classify the species and chemotypes. Different spectra pre-processing methods were employed, and the robustness of the built models was tested by means of a Receiver Operating Characteristic (ROC) curve and random permutations test. The application of these approaches revealed fruitful results in terms of sensitivity and specificity, highlighting the potentiality of ATR-FTIR and chemometrics techniques to be used as a sensitive, cost-effective, and rapid tool to differentiate EO samples according to their species and chemotype. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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17 pages, 4829 KiB  
Article
A Multi-Omics Analysis Reveals Anti-Osteoporosis Mechanism of Four Components from Crude and Salt-Processed Achyranthes bidentata Blume in Ovariectomized Rats
by Yuwen Yin, Fei Zhu, Meiling Pan, Jiaqi Bao, Qing Liu and Yi Tao
Molecules 2022, 27(15), 5012; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27155012 - 06 Aug 2022
Cited by 7 | Viewed by 2428
Abstract
The root of Achyranthes bidentata Blume (AB) is a well-known traditional Chinese medicine for treating osteoporosis. Plenty of studies focused on the pharmacological mechanism of the whole extract; however, the contribution of different components to the anti-osteoporosis effect remains unknown. The aim of [...] Read more.
The root of Achyranthes bidentata Blume (AB) is a well-known traditional Chinese medicine for treating osteoporosis. Plenty of studies focused on the pharmacological mechanism of the whole extract; however, the contribution of different components to the anti-osteoporosis effect remains unknown. The aim of this study is to explore the anti-osteoporosis mechanism of different components of crude and salt-processed AB under the guidance of network pharmacology, metabolomics, and microbiomics. First, network pharmacology analysis was applied to constructing the compound-target-disease network of AB to provide a holistic view. Second, the anti-osteoporosis effects of the four components were evaluated in female Wistar rats. The subjects were divided into a normal group, a model group, a 17α-estradiol (E2)-treated group, a polysaccharide-component-treated groups, and a polysaccharide-knockout-component-treated groups. All the serum, urine, and feces samples of the six groups were collected after 16 weeks of treatment. Biochemical and microcomputed tomography (μCT) parameters were also acquired. Coupled with orthogonal partial least-squares discrimination analysis, one dimensional nuclear magnetic resonance (NMR) was used to monitor serum metabolic alterations. A total of twenty-two biomarkers, including lipids, amino acids, polyunsaturated fatty acids, glucose, and so on were identified for the different components-treated groups. Through pathway analysis, it is indicated that glyoxylate and dicarboxylate metabolism, glycine, serine, and threonine metabolism, alanine, aspartate, and glutamate metabolism, d-glutamine, and d-glutamate metabolism were the major intervened pathways. Levels of these biomarkers shifted away from the model group and were restored to normal after treatment with the four components. In addition, 16S rDNA sequencing demonstrated that the abundance of Anaerofilum, Rothia, and Turicibacter bacteria was positively correlated with an anti-osteoporosis effect, whereas the abundance of Oscillospira was negatively correlated. The osteoprotective effect of the polysaccharide components of crude and salt-processed AB is related to the regulation of the abundance of these gut microbiota. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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9 pages, 990 KiB  
Article
A Preliminary Study on the Concentration of Oxytetracycline and 4-Epi-Oxytetracycline in Sow Milk
by Piotr Cybulski, Anna Gajda, Małgorzata Gbylik-Sikorska and Artur Jabłoński
Molecules 2022, 27(10), 3258; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27103258 - 19 May 2022
Viewed by 1666
Abstract
Even though modern analytical chemistry has developed a methodology enabling evaluation of the presence of OTC in milk, data regarding its concentration in the material collected from lactating sows are missing. Therefore, this paper was intended to provide new data on the transmission [...] Read more.
Even though modern analytical chemistry has developed a methodology enabling evaluation of the presence of OTC in milk, data regarding its concentration in the material collected from lactating sows are missing. Therefore, this paper was intended to provide new data on the transmission of OTC and its epimer, 4-epi-oxytetracycline (4-epi-OTC), in the milk of lactating sows after a singular intramuscular administration of a long-acting form of the antibiotic. The determination of OTC and 4-epi-OTC was carried out using ultrahigh-performance liquid chromatography with mass spectrometry (UHPLC–MS/MS). The highest average concentration of antibiotic (1132.2 µgL−1) was observed in samples collected 1 day after the administration of the drug. The average OTC level at day 3 was 358 µgL−1. The average concentration of the antibiotic found on the 21st day was 12.3 µgL−1. The highest average concentration of 4-epi-OTC—i.e., 54 µgL−1—was noted 1 day after the administration. Amongst samples collected at day 3, the average level of the substance in question was 26.4 µgL−1. The average value observed at day 21 was 1.5 µgL−1. Our results indicated considerable OTC and 4-epi-OTC transmission into the milk of lactating sows. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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11 pages, 723 KiB  
Article
Simultaneous Determination of Paracetamol, Ibuprofen, and Caffeine in Tablets by Molecular Absorption Spectroscopy Combined with Classical Least Square Method
by Binh Thuc Tran, Tuyen Ngoc Tran, Ai My Thi Tran, Giang Chau Dang Nguyen and Quynh Trang Thi Nguyen
Molecules 2022, 27(9), 2657; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27092657 - 20 Apr 2022
Cited by 7 | Viewed by 3240
Abstract
In this paper, the classical least-squares (CLS) method with molecular absorption spectrophotometric measurement was used to determine simultaneously paracetamol (PAR), ibuprofen (IBU), and caffeine (CAF) in tablets. The absorbance spectra of the standard solutions and samples were measured over a wavelength from 220 [...] Read more.
In this paper, the classical least-squares (CLS) method with molecular absorption spectrophotometric measurement was used to determine simultaneously paracetamol (PAR), ibuprofen (IBU), and caffeine (CAF) in tablets. The absorbance spectra of the standard solutions and samples were measured over a wavelength from 220 to 300 nm with a 0.5 nm step. The concentration of PAR, IBU, and CAF in the sample solutions was calculated by using Visual Basic for Applications (VBA) and a program called CLS-Excel written in Microsoft Excel 2016. The method and the CLS-Excel program were tested on mixed standard laboratory samples with different PAR, IBU, and CAF concentration ratios, and they showed only small errors and a satisfying repeatability. An analytical procedure for tablets containing PAR, IBU, and CAF was developed. The reliability of the procedure was proved via the recovery and repeatability of the analysis results with an actual tablet sample and by comparing the mean contents of active substances in the tablets obtained from the analytical procedure with the HPLC method. The procedure is simple with a reduced cost compared with the HPLC standard method. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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11 pages, 766 KiB  
Article
Multi-Elemental Composition Data Handled by Chemometrics for the Discrimination of High-Value Italian Pecorino Cheeses
by Francesca Di Donato, Martina Foschi, Nadia Vlad, Alessandra Biancolillo, Leucio Rossi and Angelo Antonio D’Archivio
Molecules 2021, 26(22), 6875; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26226875 - 15 Nov 2021
Cited by 6 | Viewed by 1822
Abstract
The multi-elemental composition of three typical Italian Pecorino cheeses, Protected Designation of Origin (PDO) Pecorino Romano (PR), PDO Pecorino Sardo (PS) and Pecorino di Farindola (PF), was determined by Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES). The ICP-OES method here developed allowed the [...] Read more.
The multi-elemental composition of three typical Italian Pecorino cheeses, Protected Designation of Origin (PDO) Pecorino Romano (PR), PDO Pecorino Sardo (PS) and Pecorino di Farindola (PF), was determined by Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES). The ICP-OES method here developed allowed the accurate and precise determination of eight major elements (Ba, Ca, Fe, K, Mg, Na, P, and Zn). The ICP-OES data acquired from 17 PR, 20 PS, and 16 PF samples were processed by unsupervised (Principal Component Analysis, PCA) and supervised (Partial Least Square-Discriminant Analysis, PLS-DA) multivariate methods. PCA revealed a relatively high variability of the multi-elemental composition within the samples of a given variety, and a fairly good separation of the Pecorino cheeses according to the geographical origin. Concerning the supervised classification, PLS-DA has allowed obtaining excellent results, both in calibration (in cross-validation) and in validation (on the external test set). In fact, the model led to a cross-validated total accuracy of 93.3% and a predictive accuracy of 91.3%, corresponding to 2 (over 23) misclassified test samples, indicating the adequacy of the model in discriminating Pecorino cheese in accordance with its origin. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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15 pages, 2121 KiB  
Article
Automated Trimethyl Sulfonium Hydroxide Derivatization Method for High-Throughput Fatty Acid Profiling by Gas Chromatography–Mass Spectrometry
by Paul Gries, Atul Singh Rathore, Xiyuan Lu, Jennifer Chiou, Yen Bao Huynh, Alessia Lodi and Stefano Tiziani
Molecules 2021, 26(20), 6246; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26206246 - 15 Oct 2021
Cited by 6 | Viewed by 2909
Abstract
Fatty acid profiling on gas chromatography–mass spectrometry (GC–MS) platforms is typically performed offline by manually derivatizing and analyzing small batches of samples. A GC–MS system with a fully integrated robotic autosampler can significantly improve sample handling, standardize data collection, and reduce the total [...] Read more.
Fatty acid profiling on gas chromatography–mass spectrometry (GC–MS) platforms is typically performed offline by manually derivatizing and analyzing small batches of samples. A GC–MS system with a fully integrated robotic autosampler can significantly improve sample handling, standardize data collection, and reduce the total hands-on time required for sample analysis. In this study, we report an optimized high-throughput GC–MS-based methodology that utilizes trimethyl sulfonium hydroxide (TMSH) as a derivatization reagent to convert fatty acids into fatty acid methyl esters. An automated online derivatization method was developed, in which the robotic autosampler derivatizes each sample individually and injects it into the GC–MS system in a high-throughput manner. This study investigated the robustness of automated TMSH derivatization by comparing fatty acid standards and lipid extracts, derivatized manually in batches and online automatically from four biological matrices. Automated derivatization improved reproducibility in 19 of 33 fatty acid standards, with nearly half of the 33 confirmed fatty acids in biological samples demonstrating improved reproducibility when compared to manually derivatized samples. In summary, we show that the online TMSH-based derivatization methodology is ideal for high-throughput fatty acid analysis, allowing rapid and efficient fatty acid profiling, with reduced sample handling, faster data acquisition, and, ultimately, improved data reproducibility. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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8 pages, 1207 KiB  
Communication
Quality of Fish-Oil-Based Dietary Supplements Available on the Italian Market: A Preliminary Study
by Teresina Nevigato, Maurizio Masci and Roberto Caproni
Molecules 2021, 26(16), 5015; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26165015 - 19 Aug 2021
Cited by 8 | Viewed by 3724
Abstract
The global market of food supplements is growing rapidly with a large turnover. Fish oil supplements represent a significant part of this turnover as they are believed to have important health benefits. Conversely, there are few papers in the literature about the quality [...] Read more.
The global market of food supplements is growing rapidly with a large turnover. Fish oil supplements represent a significant part of this turnover as they are believed to have important health benefits. Conversely, there are few papers in the literature about the quality control of fish oil capsules. As prior studies illustrate, a perfect agreement with the label is rarely found, and in some isolated cases, large amounts of soybean oil are also detected, indicating a true adulteration rather than a non-compliance with the label. None of the available studies refer to the Italian market, which ranks first in Europe in the consumption of food supplements. In this present communication, a quality control of fish-oil-based supplements from the Italian market was carried out for the first time. With minor deviations, all results showed substantial agreement with the label. However, the most important conclusion from this research is that compliance with the label is not enough to judge a product of good quality. The analysis of the overall fatty acid composition showed that some supplements have a high level of saturated fatty acids, and therefore they did not undergo a proper purification process. This may represent a safety issue since the purification process also allows the removal of toxic contaminants. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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Graphical abstract

Review

Jump to: Research

28 pages, 7976 KiB  
Review
Current Applications of Magnetic Nanomaterials for Extraction of Mycotoxins, Pesticides, and Pharmaceuticals in Food Commodities
by Sarem Targuma, Patrick B. Njobeh and Patrick G. Ndungu
Molecules 2021, 26(14), 4284; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26144284 - 15 Jul 2021
Cited by 9 | Viewed by 4072
Abstract
Environmental pollutants, such as mycotoxins, pesticides, and pharmaceuticals, are a group of contaminates that occur naturally, while others are produced from anthropogenic sources. With increased research on the adverse ecological and human health effects of these pollutants, there is an increasing need to [...] Read more.
Environmental pollutants, such as mycotoxins, pesticides, and pharmaceuticals, are a group of contaminates that occur naturally, while others are produced from anthropogenic sources. With increased research on the adverse ecological and human health effects of these pollutants, there is an increasing need to regularly monitor their levels in food and the environment in order to ensure food safety and public health. The application of magnetic nanomaterials in the analyses of these pollutants could be promising and offers numerous advantages relative to conventional techniques. Due to their ability for the selective adsorption, and ease of separation as a result of magnetic susceptibility, surface modification, stability, cost-effectiveness, availability, and biodegradability, these unique magnetic nanomaterials exhibit great achievement in the improvement of the extraction of different analytes in food. On the other hand, conventional methods involve longer extraction procedures and utilize large quantities of environmentally unfriendly organic solvents. This review centers its attention on current applications of magnetic nanomaterials and their modifications in the extraction of pollutants in food commodities. Full article
(This article belongs to the Special Issue Application of Analytical Methods in Food, Drug, and Natural Products Research)
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