Cocaine is the second most popular traditional illicit drug in the European Union, after cannabis, and its high potential for addiction makes it a significant public health concern. Therefore, monitoring trends in the content and purity of street samples can provide valuable information to support harm reduction strategies. This study analysed a selection of 160 street cocaine samples collected at a large British summer festival between 2014 and 2024. A comparison between a low-cost, transportable 60 MHz benchtop nuclear magnetic resonance (NMR) instrument and a more expensive, larger laboratory-based 400 MHz NMR device was used to assess variations in composition and purity levels. Despite a lower signal-to-noise ratio and signal overlap causing some differences in values, the benchtop NMR produced almost identical results to those of the 400 MHz system. Until 2014, cocaine samples were highly adulterated; their purity increased sharply from 2015 onwards, with levels ranging from 80% to 98%, before showing a downward trend in 2024. The most commonly detected cutting agents were benzocaine, levamisole, caffeine, phenacetin, and lactose. Overall, this work demonstrates that low-field NMR can be effectively used to quantify cocaine in street samples. This could be especially beneficial on-site for guiding and enhancing harm reduction services and law enforcement.

Nuclear magnetic resonance (NMR) has unique strengths in metabolomics studies, particularly in quantifying mixtures and elucidating the structures of unknown molecules. One-dimensional (1D) proton (1H) NMR is the most common method; however, spectral overlap is significant, making analysis challenging. We present a new approach that utilizes chromatographically separated fractions from a pooled sample, henceforth called a metabolite fraction library (mFL). We developed an algorithm to extract highly correlated peaks from the mFL, collectively forming a metabolite basis set (mBS). The mBS can be fit to NMR profiling data, enabling comprehensive quantification. Applied to 10 mixtures of 53 metabolites, our approach accurately quantified 50 metabolites, quantified one impurity and one oxidation product, and described between 91 and 96% of the total spectral intensity. The method is demonstrated using the fungus Neurospora crassa, resulting in the identification of 45 metabolites with high confidence and 45 with medium confidence, accounting for 94% of the total spectral intensity.

Direct binding of the neurorehabilitation drug edonerpic maleate to CRMP2 demonstrated by NMR spectroscopy.

Bacillus velezensis HZ33, isolated from the potato rhizosphere, exhibits significant inhibitory activity against Rhizoctonia solani AG-3, the pathogen causing potato black scurf. To determine the antifungal compounds responsible for this inhibitory effect, we optimized the fermentation process and conducted bioassay-guided fractionation. Whole-genome sequencing revealed that this strain harbors 12 known biosynthetic gene clusters for secondary metabolites, indicating substantial biosynthetic potential. To enhance the yield of antifungal substances, single-factor experiments and response surface methodology were used to optimize the fermentation conditions. Among the crude extracts obtained from fermentation supernatant, the hydrochloric acid-precipitated fraction exhibited the strongest antifungal activity. This extract was fractionated by Mitsubishi Chemical Industries gel column chromatography and Sephadex gel chromatography, purified by high-performance liquid chromatography, and characterized by high-resolution mass spectrometry and nuclear magnetic resonance. Two cyclic lipopeptides (marihysin A and B) and 10 surfactin derivatives were identified. Notably, this is the first report of marihysin A and B in B. velezensis. Among these, marihysin B showed the highest yield (43.04 mg L-1) and the strongest antifungal activity against R. solani AG-3, with an EC50 of 9.78 μg mL-1. Furthermore, marihysin B demonstrated preventive and curative efficacy against potato black scurf. Its primary mechanism of action involves disrupting hyphal structure and cell membrane integrity, as well as inducing the accumulation of reactive oxygen species. This study presents the first evidence that marihysin B, the most active constituent of B. velezensis HZ33, has strong biocontrol potential against the potato black scurf pathogen, providing a basis for developing new biocontrol agents and fungicide lead compounds. © 2026 Society of Chemical Industry.

The rapid advance in the research and development of extracellular vesicle (EV)-based therapeutics has stimulated a paradigm shift in the field of regenerative medicine. However, translating EV-based therapies into the clinic requires robust, scalable, and Good Manufacturing Practice (GMP)-compliant bioprocesses that ensure product consistency, potency and safety. In this Perspective, we propose that metabolomics, particularly by using high-resolution nuclear magnetic resonance (NMR), can serve as a transformative analytical technology in EV manufacturing and quality control. By integrating NMR-metabolomics monitoring into upstream cell culture and downstream EV purification workflows, it becomes possible to identify metabolic fingerprints predictive of cell performance, EV yield and EV bioactivity. Drawing from the experience of the GALVANO consortium, which is developing Spain's first GMP-grade platform for EV manufacturing from clinical-grade human Wharton Jelly's mesenchymal stromal cells (WJ-MSC-EVs) with particular promise in the modulation of inflammation and tissue regeneration, we highlight how NMR-metabolomics can support Quality by Design (QbD) principles, enhance in-process analytics and accelerate regulatory harmonisation. We further discuss the need for collaborative standardisation of analytical methods and reporting frameworks to ensure reproducibility and comparability across EV batches. Together, these strategies can advance EV-based therapeutics toward reliable, large-scale clinical application.

Synthesis, characterization and antibacterial activity of sulfate-modified β-glucan.

Interfacial interactions between oil and porous calcium carbonate in brine: Insights for enhanced oil recovery and spill remediation.

Metabolomics of Andrographis paniculata Burm. F. green extracts by an integrated LC-MS and NMR approach and evaluation of acetylcholinesterase and tyrosinase inhibitory activity of extracts and isolated compounds.

Structural characterization reveals heterogeneity in the O-antigen polysaccharide of Escherichia coli O101 O-serogroup variants.

Structural insights into the interaction between the BH3-like domain of hepatitis B virus X protein and LC3B.

To address the drawbacks of magnesium oxychloride cement (MOC), phosphoric acid was employed to modify MOC cement. MOC cement exhibits poor water resistance, and in cold regions, it is subjected to a complex, multi-stress environment that significantly exacerbates its poor water resistance. Modifying MOC cement can improve its water resistance and thereby enhance its stability in cold regions. This experiment adopted a multi-scale design to simulate temperature variations in cold regions and investigated the effects of dry-wet-freeze-thaw (DWFT) cycle coupling on MOC cement. Mechanical strength, mineral composition, microstructural changes, and pore distribution were analyzed through uniaxial compressive strength (UCS) testing, X-ray diffraction (XRD), scanning electron microscopy (SEM), and nuclear magnetic resonance (NMR). Damage analysis was conducted on the test specimens based on the test results. The findings revealed that the strength loss of unmodified MOC exceeded 50 % after 20 DWFT cycles, whereas the strength of modified MOC increased by approximately 40 %. The addition of phosphoric acid prevented the dissolution of phase 5 crystals in the MOC system, and the porosity of the modified MOC cement decreased by about 50 %. A damage equation for specimens under DWFT cycles was derived and validated, enabling quantitative analysis of the impact of modifiers on MOC cement performance. The research findings hold significant importance for studying the durability and modification of MOC cement.

This study aimed to design and synthesize novel 3-pentyl-substituted 1,2,4-triazole-5-thione Schiff base derivatives and evaluate their dual inhibitory potential against urease and α-glucosidase enzymes. The target compounds (6a-e) were synthesized via an ultrasound-assisted condensation method under mild conditions. Structural characterization was performed using Fourier Transform Infrared (FT-IR), 1H/13C nuclear magnetic resonance (NMR), and Liquid chromatography mass spectrometry (LC-MS) analyses. Enzyme inhibitory activities were evaluated using standard spectrophotometric assays, while molecular docking studies were conducted to investigate binding interactions. In silico absorption, distribution, metabolism, and excretion (ADME) properties were predicted using SwissADME. All compounds exhibited measurable inhibitory activity against both enzymes. Among them, compound 6c demonstrated the highest potency (urease IC50 = 14.14 ± 2.61 μg/mL; α-glucosidase IC50 = 13.14 ± 0.42 μg/mL), showing activity comparable to reference inhibitors. Docking analysis revealed favorable binding interactions, including hydrogen bonding and hydrophobic contacts, particularly for 6c. ADME predictions indicated favorable pharmacokinetic profiles for compounds 6a-6d. The results highlight the potential of triazole-Schiff base hybrids as dual-enzyme inhibitors, with compound 6c identified as a promising lead for further optimization.

Ag2[B10H10] and Tl2[B10H10] belong to the family of closo-hydroborates which are considered as promising solid electrolytes for battery applications. To study the dynamical properties of these compounds at the microscopic level, we have measured the 1H, 11B, and 205Tl nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation rates over the temperature range of 80-545 K. For both compounds, our measurements have revealed fast reorientational motion of the [B10H10]2- anions. The reorientational jump rates are found to reach ∼108 s-1 near 380 K for Ag2[B10H10] and near 480 K for Tl2[B10H10]. This reorientational motion is characterized by the activation energies of 352 (18) meV and 685 (40) meV, respectively. For Tl2[B10H10], our experiments have not revealed any effects of long-range translational cation mobility at the NMR frequency scale up to 500 K.

Gymnetipregosides A-G, C21 steroidal glycosides from Gymnema tingens and their glucose uptake bioactivities.

Tracking transformations of polymeric carbohydrates from green coffee beans to spent coffee grounds: Mannan-dominant structures and valorization implications.

Liver disease remains a leading cause of global cancer mortality and predominantly originates from chronic liver cirrhosis. Current surveillance strategies often suffer from suboptimal sensitivity which necessitates the discovery of robust biomarkers for early detection. In this study we utilized blood resources from the National Biobank of Korea to evaluate the diagnostic potential of Nuclear Magnetic Resonance spectroscopy-based metabolomics in patients with cirrhosis and liver cancer. We aimed to identify specific biomarkers and investigate their correlation with clinical blood parameters by comparing the metabolic profiles of disease and healthy control groups. Multivariate statistical analysis demonstrated significant metabolic distinctions between liver disease patients and healthy controls. While the models successfully differentiated disease states the global metabolic landscape exhibited an overlap between cirrhosis and cancer groups suggesting a shared pathological background driven by systemic metabolic shifts. Quantitative assessment identified specific metabolic alterations characterizing the disease progression. We observed a marked accumulation of lactate and phenylalanine reflecting the Warburg effect and impaired hepatic hydroxylation capacity. Conversely branched chain amino acids specifically valine and isoleucine were significantly depleted in the disease groups indicating systemic metabolic stress. Receiver operating characteristic analysis revealed that a combinatorial biomarker panel yielded superior diagnostic accuracy compared to single markers. Furthermore, the validity of our metabolic profiling was corroborated by a strong correlation between the values predicted from metabolic profiles and clinically measured physiological parameters. Overall, our findings confirm the feasibility of utilizing retrospective biobank resources for high resolution metabolic phenotyping.

Optimization of ultrasound-assisted extraction using a choline chloride-lactic acid green solvent for gingerbread sample preparation before elemental analysis by inductively coupled plasma mass spectrometry.

Synthesis, characterization and anticancer activity studies of manganese(II) complexes derived from chitosan thiosemicarbazone vanillin Schiff base.

AIE-based dual-mode chemosensor for hypochlorite detection in water: Environmental and biological applications in diverse water samples, zebrafish, artemia, and plants.

Inhibition effect of natural deep eutectic solvents on frozen egg yolk gelation: Rheological properties, protein structure, and hydrogen bond networks.