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Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition

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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: 31 May 2026 | Viewed by 10548

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Dr. Alessandra Biancolillo

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Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, 67100 Coppito, L’Aquila, Italy
Interests: chemometrics; analytical chemistry; spectroscopy; chemometric method-development
Special Issues, Collections and Topics in MDPI journals

Dr. Angelo Antonio D'Archivio

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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
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Special Issue Information

Dear Colleagues,

In recent years, we have witnessed notable advancements of analytical methodologies, which can be attributed to two key factors: the emergence of innovative instruments and their synergic combination with chemometrics.

As a result, there is now a wealth of readily accessible informative data, demanding the use of more sophisticated tools. The aim of this Special Issue, ‘Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition’ is to collate research on the innovative techniques specifically designed for the characterization, authentication, and tracking of high-value products—such as food, beverages, natural active components, and pharmaceutical drugs—by combining analytical methods with chemometrics. We also encourage submissions of reviews that provide critical analyses of the latest tools in this research domain.

Dr. Alessandra Biancolillo
Dr. Angelo Antonio D'Archivio
Guest Editors

Manuscript Submission Information

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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

authentication
classification
pharmaceutical drugs
food
quality control
natural products
geographical origin
chemometrics

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Published Papers (7 papers)

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Research

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14 pages, 2105 KB

Open AccessArticle

Preparation of Two Process-Related Impurities of a Key Intermediate of Silodosin Under Baeyer–Villiger and Fenton Conditions

by Wenbin Chen, Qiang Zhou, Junjun Zhang, Jianyang Jin, Juan Zhang, Jiangbo Xi, Zhengwu Bai and Min Li

Molecules 2026, 31(3), 462; https://doi.org/10.3390/molecules31030462 - 28 Jan 2026

Viewed by 415

Abstract

Control of process-related impurities is of critical importance for developing an efficient and suitable synthetic process of an active pharmaceutical ingredient. In the study of a key intermediate of silodosin (KIS), two process-related impurities including the benzaldehyde impurity (BAI) and indole impurity (IDI) were prepared and fully characterized to determine their downstream fate. Under optimized conditions, BAI was formed in a yield of ~48% by treating KIS with 10% hydrogen peroxide at 60 °C. Interestingly, BAI would not be expected to be the major product under the apparent Baeyer–Villiger oxidative condition. Furthermore, by adding 20 mM FeCl₃ into the above 10% hydrogen peroxide solution, IDI became the major product in a yield of ~43% under this Fenton reaction-like condition. The probable formation mechanism of IDI was discussed and validated in the context of certain structurally similar substrates. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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17 pages, 3371 KB

Open AccessArticle

Simultaneous Quantitative Analysis of Polymorphic Impurities in Canagliflozin Tablets Utilizing Near-Infrared Spectroscopy and Partial Least Squares Regression

by Mingdi Liu, Rui Fu, Guiyu Xu, Weibing Dong, Huizhi Qi, Peiran Dong and Ping Song

Molecules 2026, 31(2), 230; https://doi.org/10.3390/molecules31020230 - 9 Jan 2026

Viewed by 413

Abstract

Canagliflozin (CFZ), a sodium–glucose cotransporter 2 (SGLT2) inhibitor, is extensively utilized in the management of type 2 diabetes. Among its various polymorphic forms, the hemi-hydrate (Hemi-CFZ) has been selected as the active pharmaceutical ingredient (API) for CFZ tablets due to its superior solubility. However, during the production, storage, and transportation of CFZ tablets, Hemi-CFZ can undergo transformations into anhydrous (An-CFZ) and monohydrate (Mono-CFZ) forms under the influence of environmental factors such as temperature, humidity, and pressure, which may adversely impact the bioavailability and clinical efficacy of CFZ tablets. Therefore, it is imperative to develop rapid, accurate, non-destructive, and non-contact methods for quantifying An-CFZ and Mono-CFZ content in CFZ tablets to control polymorphic impurity levels and ensure product quality. This research evaluated the feasibility and reliability of using near-infrared spectroscopy (NIR) combined with partial least squares regression (PLSR) for simultaneous quantitative analysis of An-CFZ and Mono-CFZ in CFZ tablets, elucidating the quantifying mechanisms of the quantitative analysis model. Orthogonal experiments were designed to investigate the effects of different pretreatment methods and ant colony optimization (ACO) algorithms on the performance of quantitative models. An optimal PLSR model for simultaneous quantification of An-CFZ and Mono-CFZ in CFZ tablets was established and validated over a concentration range of 0.0000 to 10.0000 w/w%. The resulting model, Y_{An-CFZ/Mono-CFZ} = 0.0207 + 0.9919 X, achieved an R² value of 0.9919. By analyzing the relationship between the NIR spectral signals selected by the ACO algorithm and the molecular structure information of An-CFZ and Mono-CFZ, we demonstrated the feasibility and reliability of the NIR-PLSR approach for quantifying these polymorphic forms. Additionally, the mechanism of PLSR quantitative analysis was further explained through the variance contribution rates of latent variables (LVs), the correlations between LVs loadings and tablets composition, and the relationships between LV scores and An-CFZ/Mono-CFZ content. This study not only provides a robust method and theoretical foundation for monitoring An-CFZ and Mono-CFZ content in CFZ tablets throughout production, processing, storage, and transportation, but also offers a reliable methodological reference for the simultaneous quantitative analysis and quality control of multiple polymorphic impurities in other similar drugs. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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18 pages, 337 KB

Open AccessArticle

The Effect of Rosemary and Oregano Extract Addition on Selected Quality Properties of Pork Pâtés During Cold Storage

by Paulina Duma-Kocan, Mariusz Rudy and Marian Gil

Molecules 2025, 30(22), 4409; https://doi.org/10.3390/molecules30224409 - 14 Nov 2025

Cited by 1 | Viewed by 1034

Abstract

This study aimed to evaluate the effect of rosemary and oregano extracts on the chemical composition, physicochemical parameters, and sensory characteristics of pork pâtés under cold storage for 1, 7, and 14 days. Five different experimental variants were developed: “k”—control sample (no extract added), “rr”—with 50% rosemary extract added, “rs”—with 100% rosemary extract added, “oo”—with 50% oregano extract added, and “os”—with 100% oregano extract added. The study showed that rosemary and oregano extracts did not cause significant changes in the basic chemical composition and pH. However, they significantly affected the oxidative stability, color characteristics, texture, and sensory acceptance of the pâtés. TBARS (lipid oxidation rate) values systematically increased during storage, with the lowest lipid oxidation rate observed in samples with rosemary extract. The extracts also limited the increase in oxidation-reduction potential compared to the control sample. Changes in texture parameters were also observed, but the additives significantly reduced their unfavorable character, particularly in terms of hardness and chewiness. Sensory evaluation results confirmed the positive impact of the extracts, particularly in terms of odor and taste, which were rated significantly higher than in the control sample. The conducted studies indicate that rosemary and oregano extracts may be a natural source of compounds with antioxidant properties and stabilize the quality of pork pâtés. Their use may provide an effective and consumer-acceptable alternative to synthetic preservatives, supporting the development of meat products aligned with the “clean label” trend. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

15 pages, 2891 KB

Open AccessArticle

Spectroscopic Study of Volatile Organic Compounds for the Assessment of Coffee Authenticity

by Arianna Elefante, Marilena Giglio, Lavinia Mongelli, Adriana Bux, Andrea Zifarelli, Giansergio Menduni, Pietro Patimisco, Andrea Caratti, Cecilia Cagliero, Erica Liberto, Chiara Cordero, Luciano Navarini, Vincenzo Spagnolo and Angelo Sampaolo

Molecules 2025, 30(17), 3487; https://doi.org/10.3390/molecules30173487 - 25 Aug 2025

Cited by 1 | Viewed by 1930

Abstract

This study aimed at defining the infrared spectral signatures of volatile organic compounds (VOCs) of relevant interest for coffee bean authentication and quality control. Fourier Transform Infrared Spectroscopy was employed to acquire the mid-infrared absorption spectra of some representative coffee markers, namely Pyridine, 2-Methylpyrazine, 2,5-Dimethylpyrazine, Furfural, 5-Methylfurfural and Furfuryl Alcohol, with high resolution of 0.1 cm⁻¹. Mixtures of these VOCs simulating their amount in coffee seeds were analyzed using multilinear regression. The achieved results demonstrate the potentiality of coffee fingerprinting by VOC’s signature in the absorption spectra for discriminating coffee origin. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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18 pages, 2383 KB

Open AccessArticle

Authentic Aroma and Compound-Specific Isotope Ratios (δ¹³C, δ²H) Profiles of Vanilla Pods (V. planifolia and V. tahitensis)

by Long Chen, Purna Kumar Khatri, Mauro Paolini, Tiziana Nardin, Alberto Roncone, Roberto Larcher, Luca Ziller and Luana Bontempo

Molecules 2025, 30(4), 825; https://doi.org/10.3390/molecules30040825 - 11 Feb 2025

Cited by 2 | Viewed by 2420

Abstract

Stable isotope ratio analysis of carbon (δ¹³C) and hydrogen (δ²H) in vanillin has become a valuable tool for differentiating natural vanilla from synthetic or biosynthetic alternatives and for tracing its geographical origins. However, increasingly sophisticated fraud techniques necessitate ongoing refinement of analytical methods to ensure accurate detection. This study advanced the field by investigating minor volatile organic compounds as potential biomarkers for identifying botanical and geographical origins of vanilla products. Vanilla pods from the two main vanilla species, V. planifolia and V. tahitensis, were investigated using GC-MS/MS to analyze their aromatic profile and GC-C/Py-IRMS to determine compound-specific isotope ratios, providing, for the first time, detailed and authentic isotopic and aromatic profiles. Additionally, the potential natural presence of ethyl vanillin and its corresponding glucoside precursors—molecules commonly used as synthetic vanilla-scented fragrance agents in various foods and industrial products—was explored using UHPLC-HRMS. These findings contribute to robust methods for verifying vanilla authenticity, addressing flavor complexity and isotopic composition, and enhancing the detection of adulteration in vanilla-flavored products. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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16 pages, 3523 KB

Open AccessArticle

Study on the Chemical Characterization and Hypolipidemic Function of Nelumbo nucifera Based on Its Flavonoid Components

by Leyi Yang, Chang Zhou, Rong Huang, Yuan Cai, Bin Liu, Mimi Yu and Yanyan Jiang

Molecules 2024, 29(23), 5798; https://doi.org/10.3390/molecules29235798 - 8 Dec 2024

Cited by 1 | Viewed by 1793

Abstract

Nelumbo nucifera has great value and development prospects in hypolipidemic applications. In this study, we comprehensively screened out multi–index components relevant to the quality of N. nucifera based on the hypolipidemic function of the flavonoid fraction of N. nucifera (FFN) combined with chemical characterizations. Firstly, in vitro antioxidant and cell experiments evaluated the hypolipidemic function of the FFN. Secondly, the chemical compositions of N. nucifera were identified by UPLS–MSⁿ technology. Then, the multi–index flavonoid components (rutin, hyperoside, isoquercitrin, quercetin–3–O–β–D–glucuronide, astragalin, and quercetin) were determined using a quantitative fingerprint combined with multivariate statistical data analysis. Finally, the quality of N. nucifera was scientifically evaluated by multi–index quantitative analysis combined with multivariate statistical data analysis, which was used to study the relationship between the content of flavonoid components and the overall quality. The above–mentioned research lays a material foundation for improving the quality standards of N. nucifera, providing a basis for developing functional foods to improve dyslipidemia. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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22 pages, 617 KB

Open AccessReview

Molecular Networking in Cosmetic Analysis: A Review of Non-Targeted Profiling for Safety Hazards and Bioactive Compounds

by Li Li, Shuo Li, Ji-Shuang Wang, Di Wu, Guang-Qian Xu and Hai-Yan Wang

Molecules 2025, 30(19), 3968; https://doi.org/10.3390/molecules30193968 - 2 Oct 2025

Cited by 1 | Viewed by 1642

Abstract

Molecular networking (MN) is a novel mass spectrometry data analysis method that has advanced significantly in recent years and has rapidly emerged as a popular technique. By visualizing the connections between structurally similar compounds in mass spectra, MN greatly enhances the efficiency with which harmful substances and bioactive ingredients in cosmetics are screened. In this review, we summarize the principles and main categories of MN technology and systematically synthesize its progress in cosmetic testing applications based on 83 recent studies (2020 to 2025). These applications include screening banned additives, analyzing complex matrix components, and identifying efficacy-related ingredients. We highlight MN’s successful application in detecting prohibited substances, such as synthetic dyes and adulterants, with limits of detection (LOD) as low as 0.1–1 ng/g, even in complex matrices, such as emulsions and colored products. MN-guided isolation has enabled the structural elucidation of over 40 known and novel compounds in the analysis of natural ingredients. We also discuss current challenges, such as limitations in instrument sensitivity, matrix effects, and the lack of cosmetic-specific component databases. Additionally, we outline future prospects for expanding MN’s application scope in cosmetic testing and developing it toward computer-aided intelligence. This review aims to provide valuable references for promoting innovation in cosmetic testing methods and strengthening quality control in the industry. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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