Five new ginkgolides from the seeds of Ginkgo biloba L.

Carbon monoxide chemistry of α-V70I Mo-nitrogenase: Evidence from EPR- and IR-monitored photolysis - or, what a difference a methyl makes.

Abstract We demonstrate proof of concept of a new strategy for studying infrared (IR) transients enabled by the newly launched SPHEREx space mission, by leveraging its synergy with the NEOWISE space mission. With its 15 yr baseline and all-sky mid-IR coverage, NEOWISE provides an excellent avenue to discover thousands of slowly evolving IR outbursts. With its all-sky spectrophotometric coverage and mid-IR sensitivity matching NEOWISE, SPHEREx is uniquely positioned to provide low-resolution IR spectra for the vast majority of these outbursts, several of which are too obscured for ground-based spectroscopic classification. As a demonstration of this approach, we present SPHEREx spectra for eight Galactic transients identified in NEOWISE. This sample includes two previously known FU Orionis-type (FUOr) outbursts whose SPHEREx spectra exhibit clear signatures of cool molecular absorption and three known classical novae showing strong emission lines in SPHEREx. Using these sources as templates, we identify two new FUOrs and one previously missed Galactic nova. Our results highlight the potential of SPHEREx for systematic explorations of the relatively underexplored dynamic IR sky.

Phase change materials (PCMs) are widely used in thermal energy storage (TES) systems due to their high latent heat capacity and ability to regulate heat during charging and discharging cycles. However, conventional techniques for evaluating melt-fraction levels are often time-consuming, labor-intensive, and require specialized instrumentation. Results from a convolutional neural network (CNN)-based approach for automated classification of melt-fraction levels in a conventional PCM (PureTemp 29™) is presented in this study. The data for the image processing algorithm are obtained from PCM melting experiments performed using an infrared (IR) camera. IR images were recorded during controlled thermocycling experiments. These IR images were preprocessed and categorized into 11 melt-fraction classes (0%–100%). A custom CNN architecture consisting of three convolution, batch-normalization, pooling stages followed by fully connected layers (1024–1024–256) and a softmax classifier was trained to map IR images to melt-fraction levels. The proposed model achieved 100% training accuracy and 96% test accuracy which demonstrated a strong generalization performance. Analysis of the confusion matrix showed that most classes were classified accurately, with misclassifications concentrated between visually similar melt-fraction states. These findings highlight the potential of deep learning-based image analysis as a fast, low-cost, and scalable tool for real-time monitoring and characterization of PCM melt-behavior in TES systems.

Artificial optical radiation, spanning from 100 nm to 1 mm, encompasses ultraviolet (UV) and infrared (IR) light. UV light is well known for its risks on the skin and eyes. Recently, there has been growing interest in light at 405 nm (violet-blue light, VBL) due to its antimicrobial properties and perceived safety for mammalian cells when administered in controlled amounts. This research delved into the impact of 405 nm VBL on corneal and retinal pigment epithelial cell cultures. ARPE-19 and corneal BCE C/D 1b cells were exposed to VBL for varying doses, according at different exposure times, to evaluate cell viability, oxidative stress levels and apoptotic indicators. A 3D printed prototype with 14 LEDs centred at 405 nm wavelength was used to ensure uniform distribution of light during exposure. Cell viability was assessed using the MTT assay, measurement of oxygen species (ROS) production was carried out, and Western blot analysis was employed to study catalase and SOD-1 expression and apoptotic marker activation. Exposure to 405 nm VBL for both term (3 h) and prolonged durations (9 h) led to a weak decrease in cell viability in ARPE-19 cells, whereas the effect on BCE C/D 1b cells was negligible. There was no increase in ROS production, with catalase and SOD-1 expression remaining stable, suggesting no pro-oxidative stress effects in these models. Moreover, no activation of caspase-3 and accumulation of cytochrome C were found. Based on our results, exposure to 405 nm light at regulated levels does not pose a threat to the viability of the tested cell lines and does not lead to oxidative stress and apoptosis under these conditions. These results suggest a favourable cytocompatibility profile for these specific ocular cell models, laying a foundation for further investigations into its ocular safety.

Dental caries is a disease of tooth tissue that can lead to complications, with Enterococcus faecalis being one of the Gram-positive bacteria that plays a crucial role in the infection process. Red betel leaves (Piper crocatum Ruiz & Pav.) are known to contain various phytochemicals; however, the antibacterial potential of Crocatin A, one of its isolated compounds, against E. faecalis and its molecular targets has not been previously reported. This study hypothesized that Crocatin A exhibits antibacterial activity against E. faecalis and has the potential to inhibit DNA gyrase B and DNA ligase, which are essential enzymes in DNA replication. Crocatin A was isolated from P. crocatum via column chromatography and characterized using infrared (IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and mass spectrometry. In vitro assays were carried out using the Kirby-Bauer disk diffusion method at concentrations of 1, 2, and 5%, as well as the microdilution method. Antibacterial activity was further analyzed in silico to predict binding affinity toward DNA gyrase B and DNA ligase, along with the evaluation of ADMET properties. The results demonstrated that Crocatin A produced concentration-dependent inhibition zones and exhibited a minimum inhibitory concentration (MIC) of 1250µg/mL. In silico studies revealed binding energies of -6.34kcal/mol for DNA gyrase B and - 5.77kcal/mol for DNA ligase. In summary, Crocatin A showed moderate inhibition zones in vitro, although its MIC and MBC activities remain weak. In silico screening suggested possible binding interactions with DNA gyrase B and DNA ligase. Given the preliminary nature of these findings and the methodological limitations of the study, further validation is required to confirm its antibacterial potential.

Polymorphism is a relatively common phenomenon among pharmaceutical compounds, and one of the main aspects to be considered in the production and development of medications. The investigation of polymorphism associated with oxicams, a group belonging to the class of non-steroidal anti-inflammatory drugs (NSAIDs) has increased in recent years and, in the case of tenoxicam, the existence of four polymorphic forms is reported in the literature. The objective of this study was to characterize the presence of different polymorphic forms of tenoxicam in active pharmaceutical ingredient and oral pharmaceutical formulations, as well as to evaluate the influence on in vitro dissolution. The characterization of the three samples of pharmaceutical ingredient of tenoxicam from different suppliers by X-Ray Diffraction (XRD), Infrared (IR) and dissolution profile indicated the presence of a form III crystalline structure, without presenting significant differences between the in vitro dissolution profiles analyzed, and a Dissolution Efficiency (DE%) of 60.30%, 60.70% and 72.34%, respectively. When the four pharmaceutical specialties of tenoxicam were submitted to XRD analysis, they also presented form III crystalline structures. Despite this, the formulations presented different dissolution profiles and a DE% of 75.23%, 83.69%, 78.19% and 90.63%, respectively, without compromising their quality. However, often polymorphism affects physico-chemical properties of drugs, showing the importance of studying this phenomenon, by correlating the presence of crystalline structures to alterations in the quality of active ingredients and pharmaceutical products.

Due to the rapid adoption of (mobile) eye-tracking devices in both academic and consumer research, it becomes more important that the increasing number of datasets is based on reliable recordings. This study provides an independent evaluation of the Neon (Pupil Labs GmbH), one of the newest and most affordable mobile eye-trackers, by comparing its performance on a variety of tasks to the Eyelink 1000 Plus (SR Research Ltd.). Using Ehinger et al. (2019)’s test battery, a set of 10 tasks evaluated the accuracy and its decay over time of some of the most common eye-tracking-related parameters: fixations, saccades, smooth pursuit, pupil dilation, microsaccades, blinks, and the influence of head motion on accuracy. Gaze position, eye movements and pupil diameter associated with each task were recorded simultaneously by the two eye-trackers and compared concurrently. This dual-tracker setup revealed Neon’s high susceptibility to infrared (IR) interference from the Eyelink tracker, resulting in poor average accuracy (4.27°). When this interference was eliminated in a dedicated Neon-only setup, accuracy substantially improved to 1.45°. Further comparative analyses highlighted both Neon’s strengths and its inherent performance trade-offs, particularly in relation to microsaccade detection.

Nickel dithiocarbamato complex [Ni(S2CNEt2-κ2S,S’)(PPh2C2H4PPh2-κ2P,P’)]PF6 has been synthesized via a ligand substitution reaction between the precursor complex (Ph2PC2H4PPh2-κ2P,P’)NiCl2 and sodium diethyldithiocarbamate (Et2NCS2Na) in the presence of KPF6. The resulting complex was characterized using infrared (IR) spectroscopy, nuclear magnetic resonance (¹H,31P NMR) spectroscopy, and ultraviolet–visible (UV–Vis) spectroscopy, which confirm the successful coordination of the dithiocarbamato ligands. The molecular structure was determined by single-crystal X-ray diffraction, revealing a square-planar coordination geometry around the nickel(II) center. Intramolecular interactions are observed between the fluorine atoms of the PF6 ⁻ anion and the protons of the ethyl groups. Additionally, the ethyl protons engage in weak C–H···Cl interactions with the chlorine atom of the coordinated CHCl3 molecule. These results highlight the stability and structural features of the dithiocarbamate complex within a diphosphine-supported nickel framework.

Understanding the thermomechanical behavior of heterogeneous polymer systems is crucial for material design. Herein, we introduce a novel technique that couples chemistry-selective infrared (IR) heating with atomic force microscopy (AFM) nanomechanical measurements. We demonstrate that surface heating of the sample on the AFM-IR can be varied with the IR repetition rate, evidenced by melting poly(ethylene glycol) (PEG) films over a range of molecular weight-dependent melting points. Chemical-selective heating was demonstrated, where heating is dependent on the characteristic IR absorption bands of the material. Coupling of IR laser heating with nanomechanical measurements enables the qualitative detection of its glass transition temperature in thickness-confined semi-crystalline poly(lactic acid) (PLA) films, where an ultra-thin PLA film demonstrated a decrease in modulus to half its initial value with a significantly lower IR repetition rate relative to the IR repetition rate required to induce the same change in a thick PLA film. We further apply this technique to a polymer blend of PLA and uncrosslinked nitrile butadiene rubber to demonstrate phase-specific thermal characterization. This technique minimizes thermal drift, allows for rapid heating with concurrent AFM measurements and circumvents bulk material changes, paving a possible alternative avenue for the probing of thermomechanical properties of heterogenous films.

Zerumbone, a monocyclic sesquiterpene compound predominantly found in the rhizomes of lempuyang (Zingiber aromaticum), exhibits diverse biological activities including anticancer, antibacterial, anti-inflammatory, immunomodulatory, hepatoprotective, and gastroprotective effects. This study presents an optimized method for isolation, characterization, and purity analysis of zerumbone from the ethanolic extract of Z. aromaticum. The isolation process employed column chromatography with a gradient eluent system (n-hexane:ethyl acetate in ratios of 19:1 and 9:1) to separate compounds based on polarity differences. The extract and fractions were monitored using thin layer chromatography (TLC) under UV light at 254 nm and 366 nm. Characterization of isolated zerumbone was performed using multiple spectroscopic techniques, including TLC against reference standard, UV-Vis spectrophotometry, infrared (IR) spectroscopy, liquid chromatography-mass spectrometry (LC-MS/MS). The purified isolate demonstrated a yield of 11.2%, representing a significant improvement over previously reported methods (0.87–2.26%). TLC analysis with three different solvent systems consistently showed single spots, confirming high purity. UV-Vis analysis revealed maximum absorption at 252 nm, identical to the zerumbone standard. LC-MS/MS analysis identified a molecular ion peak at m/z 219.26 [M+H]+ with matching retention time and fragmentation pattern to the reference standard. IR spectroscopy identified functional groups characteristic of zerumbone, such as carbonyl and double-bond stretches. This efficient isolation method, yielding a highly purified compound, demonstrate its potential to support zerumbone’s application in pharmaceutical development.

Ongoing efforts to investigate natural products with potential biological relevance continue to motivate research on medicinal plants. This study focused on isolating and characterizing secondary metabolites from the leaves of Piper porphyrophyllum collected in West Sumatra, and on evaluating the biological activity of the isolated compounds using both in vitro and in silico methods. The plant material was extracted, fractionated, and purified using chromatographic techniques, and mass spectrometry (MS), Ultraviolet (UV), infrared (IR), and nuclear magnetic resonance (NMR) spectroscopy were employed to establish the structure of the isolated compound. The cytotoxic activity was evaluated against MCF-7 breast cancer cells using the MTT assay, and molecular docking studies were performed with multiple proteins involved in breast cancer pathways. The investigation yielded 5,7-dimethoxyflavone, which showed cytotoxicity with an IC₅₀ of 9.94 μg/mL. Docking simulations suggested possible interactions with ERα, CDK4, CDK6, CDK2, and Bcl-xL, with binding scores of -7.8, -8.8, -8.8, -8.5, and -9.2 kcal/mol, respectively. The data suggests that 5,7-dimethoxyflavone is promising, and merits further examination for its relevance to breast cancer-related molecular targets.

The turn of the millennium has seen a growing interest in the study of live cells by infrared (IR) spectroscopy, driven by the versatility, wealth of molecular information, and potential for high-throughput screening offered by the technique. Measurements on individual cells, either isolated or within a multi-cellular structure, provide information that is not available from ensemble samples. The present review discusses the use of infrared (IR) microscopy to analyse live single cells from a biochemical perspective, seeking information on real-time dynamic processes, with an emphasis on the quantification of metabolic turnover. The aim is to provide a complementary method for metabolomics, and for toxicological and pharmacological studies, which does not require a priori selection of a target. The work highlights the methodological advances and proof-of-concept experiments that have taken place over the past few years in this direction. It discusses current advantages and limitations of the technique, including the possibility of detecting specific biomolecules and their reactivity, and it concludes with a brief outline of future perspectives.

Hydrogen therapy as an emerging strategy for anticancer medicine is attracting attention. However, the limitations of effective hydrogen storage and release have hindered its development and application for hydrogen therapy. Herein, a high hydrogen storage nanoquadruplex (PdH0.2)4Se based on a palladium-selenium core has been designed and shows enhanced intratumoral accumulation via an enhanced permeability and retention (EPR) effect. High-efficiency hydrogen can be released from (PdH0.2)4Se, activated by near infrared irradiation (NIR), and combines with available selenium (Se) to produce highly toxic hydrogen selenide (H2Se), which in turn unbalances the GSH/GSSG ratio and induces ROS overproduction. The effect demonstrates that (PdH0.2)4Se irradiated by NIR significantly inhibits cancer cell proliferation, migration, invasion and angiogenesis in vitro. Furthermore, irradiation of (PdH0.2)4Se by NIR can induce significant ferroptosis of cancer cells by triggering mitochondrial dysfunction, ROS generation and lipid peroxidation-mediated oxidative damage in vitro. Finally, NIR irradiated (PdH0.2)4Se also exhibits tumor-targeted photothermal imaging, and inhibition of tumor growth in vivo activating cancer ferroptosis. Importantly, (PdH0.2)4Se demonstrates excellent safety and biocompatibility in vitro and in vivo. Thus together, our findings support the rational design of an effective hydrogen storage (PdH0.2)4Se nanoquadruplex with NIR-controlled release causing an unbalance of cellular GSH/GSSG and inducing cancer ferroptosis could be a highly efficient strategy for hydrogen-mediated cancer therapy.

Stochastic style perturbation modelling for visible-Infrared person re-Identification with severely modality imbalance.

We present predictions for redshift-space peculiar velocity statistics in the Lagrangian and Eulerian formulations of the effective field theory (EFT) of large-scale structure. We compute 2-point pairwise velocity statistics up to the second moment at next-to-leading (1-loop) order, showing that they can be modeled together with redshift-space galaxy densities with a consistent set of EFT coefficients. We show that peculiar velocity statistics have a distinct dependence on long-wavelength bulk flows that necessitates a variation on the usual infrared (IR) resummation procedure used to model baryon acoustic oscillations (BAO) in galaxy clustering. This can be implemented recursively in powers of the velocity in both the Lagrangian and Eulerian frameworks. We validate our analytic calculations against fully nonlinear N-body simulations, demonstrating that they can be used to recover the growth rate at better than percent level precision, well beyond the statistical requirements of upcoming peculiar velocity surveys and measurements of the kinetic Sunyaev-Zeldovich (kSZ) effect. As part of this work, we release <monospace>velocisaurus</monospace>, a fast Python code for computing EFT predictions of peculiar velocity statistics.

Thermo-structural investigations on Beryl using Vibrational Spectroscopy and X-Ray Diffraction techniques.

Rare examples of rhenium(I) tricarbonyl iodido complexes with unsymmetrical bipyridines featuring distinguishable rotamers: From synthesis and solid-state/solution-phase isomerism to biological activity.

Thermal Stability, Polymorphism, and Spectroscopic Properties of [Mn(DMSO)6](ReO4)2.

Photothermal mediated bionanocomposite films with pasteurization-like activity for tangerine preservation.