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Exclusive Feature Papers in Analytical Chemistry

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

Deadline for manuscript submissions: 31 August 2025 | Viewed by 1490

Special Issue Editors

Dr. João Pinto da Costa

E-Mail Website
Guest Editor
Centre for Environmental and Marine Studies (CESAM) & Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal
Interests: analytical chemistry; nanoplastics; microplastics; bioremediation
Special Issues, Collections and Topics in MDPI journals
Dr. Teresa A. P. Rocha-Santos

grade E-Mail Website
Guest Editor
Centre for Environmental and Marine Studies (CESAM) & Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal
Interests: development of analytical methodologies fit for purpose; (bio)sensors; plastics; microplastics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to highlight cutting-edge research and innovative advancements in the field of analytical chemistry. Featuring a diverse collection of articles from leading experts, this Issue will cover the latest methodologies, techniques, and applications that push the boundaries of analytical science. They address challenges in diverse areas such as environmental analysis, food safety studies, material characterization, and pharmaceutical analysis. Topics include but are not limited to the following:

  • Novel analytical methods and instrumentation;
  • Advances in chromatography, spectroscopy, and mass spectrometry;
  • Applications of analytical chemistry in environmental, pharmaceutical, and industrial contexts;
  • Emerging trends in data analysis and chemical informatics;
  • Green and sustainable analytical practices.

This Special Issue provides a valuable resource for analytical chemists, researchers in various scientific fields, and those seeking to stay abreast of the latest developments. Researchers and practitioners are invited to contribute their most impactful work, offering insights into the dynamic and evolving landscape of analytical chemistry.

Dr. João Pinto da Costa
Dr. Teresa A. P. Rocha-Santos
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

  • analytical chemistry
  • instrumentation
  • environment and food
  • pharmaceutical industry
  • green chemistry

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (5 papers)

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Research

19 pages, 3350 KiB  
Article
A Liquid Chromatography-Tandem Mass Spectrometry Method for the Quantification of Cystic Fibrosis Drugs (Caftors) in Plasma and Its Application for Therapeutic Monitoring
by Valentina D’Atri, Fabrizio Corrado, François Versace, Susana Alves Saldanha, Thomas Mercier, Monia Guidi, Paul Thoueille, Sylvain Blanchon, Angela Koutsokera, Michael Vogeser, Catia Marzolini, François Girardin, Georgia Mitropoulou, Zisis Balmpouzis, Isabelle Rochat, Alain Sauty, Laurent Arthur Decosterd and Eva Choong
Molecules 2025, 30(9), 1866; https://doi.org/10.3390/molecules30091866 - 22 Apr 2025
Viewed by 193
Abstract
Cystic fibrosis (CF) is a life-threatening disorder caused by mutations in the CFTR gene, leading to defective chloride ion transport and thickened mucus in the respiratory and gastrointestinal systems. CFTR modulators, including ivacaftor, lumacaftor, tezacaftor, and elexacaftor, have improved patient outcomes, but interindividual [...] Read more.
Cystic fibrosis (CF) is a life-threatening disorder caused by mutations in the CFTR gene, leading to defective chloride ion transport and thickened mucus in the respiratory and gastrointestinal systems. CFTR modulators, including ivacaftor, lumacaftor, tezacaftor, and elexacaftor, have improved patient outcomes, but interindividual pharmacokinetic variability and potential drug–drug interactions require therapeutic drug monitoring (TDM) for optimal efficacy and safety. In this context, a liquid chromatography–tandem mass spectrometry (LC-MS/MS) method has been developed and validated for the simultaneous quantification of CFTR modulators and their major active metabolites in human plasma to support pharmacokinetic studies and routine TDM. The multiplex LC-MS/MS assay was established using plasma protein precipitation, followed by chromatographic separation on an Xselect HSS T3 (Waters®) column and positive electrospray ionization mode detection. The method was validated based on FDA and EMA guidelines for specificity, linearity, accuracy (89.8–107.8%), repeatability (1.1–8.1%), intermediate fidelity (1.3–10.9%), matrix effects, and stability, demonstrating a robust performance with excellent precision and accuracy. International interlaboratory comparisons confirmed the reliability of the assay. The developed method can be applied for the clinical monitoring of caftors’ plasma concentrations and preliminary data suggest that it can also be applied to alternative matrices, such as breast milk. This method will serve to characterize caftors’ pharmacokinetic variability and monitor drug–drug interactions to further refine personalized dosing strategies and enhance precision medicine treatments for patients with CF. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)
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17 pages, 2770 KiB  
Article
Analysis of Pharmaceutical Active Compounds in Complex Water Samples: Sample Filtration as an Option
by Sofia Silva, João Rodrigues, Vitor V. Cardoso, Rui N. Carneiro and Cristina M. M. Almeida
Molecules 2025, 30(7), 1609; https://doi.org/10.3390/molecules30071609 - 3 Apr 2025
Viewed by 218
Abstract
Sample pretreatment is one of the most important steps in guaranteeing the success of a chromatographic analysis. The selected methodology must ensure simultaneously that a sample is “clean” enough for analysis and that the target analytes are not removed in the process. This [...] Read more.
Sample pretreatment is one of the most important steps in guaranteeing the success of a chromatographic analysis. The selected methodology must ensure simultaneously that a sample is “clean” enough for analysis and that the target analytes are not removed in the process. This can be especially difficult when working with complex matrices such as natural waters and wastewater. For pharmaceutical active compounds (PhACs) analysis by solid-phase extraction (SPE) followed by ultra-high performance liquid chromatography coupled to tandem mass spectrometry (UPLC-MS/MS), and due to the high level of organic matter in wastewater, the water samples are filtered consecutively through three filters, a paper filter, a glass microfiber filter of 1 µm, and a Nylon filter of 0.45 µm. This filtration allows the sample’s passage through the SPE cartridge to be faster, and there is no cartridge clogging, allowing for greater efficiency in the adsorption process. The big question is whether the PhACs are eliminated during filtration, since they may be adsorbed to organic matter. This work aimed to determine if the best approach for quantifying PhACs in wastewater and surface waters would be to filter them prior or to perform SPE directly. Both approaches analyzed a total of 26 PhACs. Turbidity (TUR) and permanganate index (PI) were determined, and their values were high for samples with a high organic matter content. A statistical analysis was performed to determine the best approach to treat these water samples and whether any correlation existed between PhAC concentrations, PI, and TUR. The PhAC quantification shows a positive correlation with TUR and a negative correlation with PI for most of the target PhACs. However, there are not significantly different results for filtered and not-filtered wastewater samples. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)
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14 pages, 1454 KiB  
Article
A Comprehensive Equilibrium Analysis of Tartronate with Proton and Major Cations in Natural Fluids
by Gabriele Lando, Clemente Bretti, Paola Cardiano, Anna Irto, Demetrio Milea and Concetta De Stefano
Molecules 2025, 30(7), 1497; https://doi.org/10.3390/molecules30071497 - 27 Mar 2025
Viewed by 181
Abstract
This study presents a detailed thermodynamic investigation on the protonation behavior of tartronic acid in aqueous solutions of various ionic media, including sodium chloride, potassium chloride, tetramethylammonium chloride, and tetraethylammonium iodide. Specifically, potentiometric measurements were performed at temperatures ranging from 288.15 to 310.15 [...] Read more.
This study presents a detailed thermodynamic investigation on the protonation behavior of tartronic acid in aqueous solutions of various ionic media, including sodium chloride, potassium chloride, tetramethylammonium chloride, and tetraethylammonium iodide. Specifically, potentiometric measurements were performed at temperatures ranging from 288.15 to 310.15 K and ionic strengths between 0.1 and 1.0 mol dm−3 to determine stoichiometric protonation constants in different ionic media. The formation of weak complexes between tartronate and alkaline metal cations was obtained by means of the ΔpK method. Moreover, data were modeled using the Debye–Hückel equation and Specific Ion Interaction Theory (SIT), allowing for the calculation of standard thermodynamic parameters and the assessment of the dependence of protonation constants on ionic strength. Additionally, the protonation behavior of tartronic acid was compared with that of structurally related acids, such as malonic and mesoxalic acids, providing insights into the role of molecular structure in acid dissociation. The results emphasize the significant role of entropic contributions in the protonation process and provide a comprehensive model for the thermodynamic properties of tartronic acid across a wide range of experimental conditions. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)
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13 pages, 5633 KiB  
Article
Mechanistic Study of L-Rhamnose Monohydrate Dehydration Using Terahertz Spectroscopy and Density Functional Theory
by Bingxin Yan, Zeyu Hou, Yuhan Zhao, Bo Su, Cunlin Zhang and Kai Li
Molecules 2025, 30(5), 1189; https://doi.org/10.3390/molecules30051189 - 6 Mar 2025
Viewed by 529
Abstract
L-rhamnose has recently gained attention for its potential to enhance vaccine antigenicity. To optimize its use as a vaccine adjuvant, it is important to understand the dehydration behavior of L-rhamnose monohydrate, which plays a critical role in modifying its physicochemical properties. This study [...] Read more.
L-rhamnose has recently gained attention for its potential to enhance vaccine antigenicity. To optimize its use as a vaccine adjuvant, it is important to understand the dehydration behavior of L-rhamnose monohydrate, which plays a critical role in modifying its physicochemical properties. This study investigated the spectroscopic characteristics of L-rhamnose and its monohydrate using terahertz time-domain spectroscopy (THz-TDS), Raman spectroscopy, and powder X-ray diffraction (PXRD). The results indicate that THz-TDS can more effectively distinguish the spectral features of these two compounds and can be used to reflect the structural changes in L-rhamnose monohydrate before and after dehydration. THz spectral data show that dehydration of L-rhamnose occurs at 100 °C, and continuous heating at 100 °C can complete the dehydration process within 6 min. Density functional theory (DFT) calculations revealed that water molecule vibrations significantly affect the THz absorption peaks. These findings indicate that removing water during dehydration causes substantial changes in molecular structure and dynamics. Overall, this study highlights the value of combining THz-TDS with DFT calculations to investigate the structures of carbohydrates and their hydrates, providing an accurate method for understanding the dehydration process and molecular interactions in hydrated systems. This approach holds significant importance for the development of effective vaccine adjuvants. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)
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13 pages, 1755 KiB  
Article
Determination of the Enantiomerization Barrier of Midazolam in Aqueous Conditions by Electronic Circular Dichroism and Dynamic Enantioselective HPLC/UHPLC
by Francesca Romana Mammone, Daniele Sadutto, Eleonora Antoniella, Marco Pierini and Roberto Cirilli
Molecules 2025, 30(5), 1108; https://doi.org/10.3390/molecules30051108 - 28 Feb 2025
Viewed by 315
Abstract
Midazolam is a benzodiazepine that is utilized for the induction of anesthesia and the facilitation of procedural sedation. Despite the absence of stereogenic centers, the non-planar seven-membered ring devoid of reflection symmetry elements confers planar stereogenicity to the molecule. Due to the rapid [...] Read more.
Midazolam is a benzodiazepine that is utilized for the induction of anesthesia and the facilitation of procedural sedation. Despite the absence of stereogenic centers, the non-planar seven-membered ring devoid of reflection symmetry elements confers planar stereogenicity to the molecule. Due to the rapid conformational inversion of the Rp and Sp enantiomers, which occurs via a simple ring flip, high-performance liquid chromatography (HPLC) enantiomeric separation is restricted to sub-room temperature conditions. In this study, the energy barriers for the racemization of midazolam at five distinct temperatures and in acetonitrile/water mixtures were determined by monitoring the decay of the circular dichroism signal at a specific wavelength over time. The kinetic and thermodynamic data obtained were compared with those determined by dynamic enantioselective high-performance liquid chromatography using the Chiralpak IG-3 chiral stationary phase, which contains the amylose tris(3-chloro-5-methylphenylcarbamate) as the selector. The temperature-dependent dynamic HPLC of midazolam was carried out at the same temperatures and with the same aqueous mixtures used in parallel kinetic off-column experiments. To simulate dynamic chromatographic profiles, a lab-made computer program based on a stochastic model was utilized. The results indicated that the moderate influence of the stationary phase resulted in a slight increase in the activation barriers, which was more pronounced as the time spent in the column increased. This phenomenon was found to be mitigated when switching from a 250 mm × 4.6 mm, 3 µm, Chiralpak IG-3 column to a 50 mm × 4.6 mm, 1.6 µm, Chiralpak IG-U UHPLC column. The outcomes obtained under UHPLC conditions were found to be more closely aligned with those obtained through the ECD technique, with a discrepancy of only 0.1 kcal/mol or less, indicating a high degree of concordance between the two methods. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)
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