Physicochemical Research Articles

Effect of various storage media on the physicochemical properties of plasma-treated dental zirconia

This study investigated the effect of various storage media on the physicochemical properties of plasma-treated 3-mol% yttria-stabilized tetragonal zirconia: air, vacuum, deionized water (DIW), and plasma-activated water (PAW). Each group was divided into five subgroups based on storage periods: immediately after NTP irradiation (T0), and after 1 week (T1), 2 weeks (T2), 3 weeks (T3), and 4 weeks (T4). The control group (C) received no treatment. The storage groups were monitored weekly using various analytical techniques, including contact angle measurements, scanning electron microscopy (SEM), focused ion beam (FIB)-SEM, confocal laser scanning microscopy (CLSM), x-ray photoelectron spectroscopy (XPS), and x-ray diffraction (XRD). Our results demonstrate that plasma-treated zirconia surfaces stored in DIW retained or even increased their hydrophilicity due to the formation of hydrogen bonds and preservation of nitrogen functionalities. In contrast, surfaces stored in air exhibited significant hydrophobic recovery. FIB-SEM analysis showed no adverse internal structural changes regardless of storage medium. The roughness of the zirconia surface slightly increased after plasma treatment and was generally retained across all storage groups for 4 weeks, except for the air storage group. This study concludes that storage in DIW effectively preserves the enhanced surface properties of plasma-activated zirconia for up to 4 weeks.

Poly(Acrylic Acid)-Based Polymer Binders for High-Performance Lithium-Ion Batteries: From Structure to Properties.

Poly(acrylic acid) (PAA) and its derivatives have emerged as promising candidates for enhancing the electrochemical performance of lithium-ion batteries (LIBs) as binder materials. Recent research has focused on evaluating their ability to improve adhesion with silicon (Si) particles and facilitate ion transport while maintaining electrode integrity. Various strategies, including mixing modifications and copolymerization methods, are highlighted and the structural and physicochemical properties of these binders are examined. Additionally, the interaction mechanisms between PAA-based binders and active materials and their impact on key electrochemical properties such as initial Coulombic efficiency (ICE) and cycle stability are discussed. The findings underscore the efficacy of tailored PAA-based binders in enhancing the electrochemical properties of LIBs, offering insights into the design principles and practical implications for advanced battery materials. These advancements hold promise for developing high-performance lithium batteries capable of meeting future energy storage demands.

Ultrasonication-Enhanced Nanoencapsulation of Thymol and Cinnamaldehyde with Chitosan and Hydroxypropyl Methylcellulose: A Novel Approach to Improving Physicochemical Properties, Stability, and Bioactive Content

Ultrasonication-Enhanced Nanoencapsulation of Thymol and Cinnamaldehyde with Chitosan and Hydroxypropyl Methylcellulose: A Novel Approach to Improving Physicochemical Properties, Stability, and Bioactive Content

Targeted metabolomics analysis of fatty acids in lamb meat for the authentication of paper mulberry silage as a substitute for alfalfa silage

BackgroundThe paper mulberry (Broussonetia papyrifera L.) is a valuable source of woody forage that can be used for ruminants, such as goat and lambs. However, there is limited knowledge about how paper mulberry silage affects carcass characteristics, meat physicochemical attributes, amino acid and unsaturated fatty acids in Hu lambs compared to alfalfa silage. The objective of this experiment was to investigate the impact of substituting alfalfa silage with paper mulberry silage on the slaughter performance, meat quality, free amino acid and fatty acid composition in muscles of Hu lambs.ResultsThirty 60-day-old male Hu lambs with 17.13 ± 0.26 kg body weight were randomly allocated into paper mulberry silage (30% of total mixed ration) and alfalfa silage (30% of total mixed ration) treatment, and the feeding trial lasted 70 days. The results indicated no significant differences in all measurements (P > 0.05). However, compared to the group fed with alfalfa silage, the group fed with paper mulberry silage exhibited a reduction in meat drip loss (P < 0.05) without any notable effect on meat nutrients (P > 0.05). Targeted metabolomics analysis revealed that feeding paper mulberry silage led to decreased levels of certain bitter amino acids, such as valine, leucine, isoleucine, tryptophan, and phenylalanine (P < 0.05). Furthermore, the consumption of paper mulberry silage significantly augmented the levels of monounsaturated and polyunsaturated fatty acids, particularly n6-polyunsaturated fatty acids (C18:2n6, C20:3n6, C20:4n6, etc.), in meat.ConclusionsSubstituting paper mulberry silage for alfalfa in the daily diet of Hu lambs not only has no detrimental effect on animal performance but also improves meat unsaturated fatty acid composition.Graphical

Effect of Ethanol Extract of Tea on the Physicochemical, Retrogradation Characteristics, and Digestion Properties of Wheat Starch

AbstractThe effects of ethanol extract of tea (EET) on the physicochemical properties, microstructure, and digestibility of wheat starch (WS) are investigated. Aging degree, solubility, swelling degree, Springness of gel, thermodynamic properties, X‐ray diffraction, infrared spectroscopy, Scanning electron microscopy (SEM), and digestibility of WS by adding different ratios of EET are analyzed. The changes of EET on WS‐related properties are evaluated comprehensively. The results show that the addition of EET reduces the enthalpy of recovery and inhibits the recovery of WS. At the same time, XRD diffraction shows that the addition of EET reduces the crystallinity of WS. At the same time, the addition of EET also decreases the content of rapidly digestible starch (RDS) in WS and increases the content of slowly digestible starch (SDS) and resistant starch (RS). In conclusion, EET can inhibit the retrogression of WS and can also be used as a potential source of RS additives.

Exploring the Physicochemical, Antioxidant and Sensory Properties of the Flavoured Virgin Olive Oil With Chavir Extract During Storage

ABSTRACTThis study aimed to study the impact of Ferulago angulata (Schlecht) Boiss (known as an antioxidant known as Chavir) extract, obtained through ultrasound‐assisted extraction (UAE), on the physicochemical, antioxidant and sensory properties of virgin olive oil (VOO) during a 90‐day storage period at room temperature. For this purpose, different concentrations of Chavir extract (100, 200 and 300 ppm) were added to VOO. Key parameters, including total phenol content (TPC), extract composition by HPLC‐DAD and quality indicators like acidity value (AV), p‐anisidine value (p‐AV) and UV indices (parameters: K232, K270 and ΔK), were determined. AVs increased overall during the storage period, but adding Chavir extract at 300 ppm appeared to counteract the rise in free fatty acids, suggesting a potential role in reducing hydrolysis. p‐AVs decreased in unflavoured and flavoured samples, indicating reduced oxidation in Chavir‐flavoured VOO. K232 values exhibited a decline in the presence of flavouring agents and their concentrations. In contrast, the values of K270 showed an increase over the storage period, which indicated the formation of aldehyde and ketones in the second oxidation step. All samples maintained ΔK values below permissible limits (≥ 0.01), signifying good stability. The sensory evaluation emphasised positive attributes such as bitterness, fruitiness and pungency, indicating the high quality of VOO. The addition of Chavir extract further enhanced all of these positive characteristics, particularly at the 300 ppm concentration. However, a gradual decline was observed in all these attributes over time. Notably, the Chavir extract played a crucial role in delaying the formation of secondary oxidation products, which contribute to negative attributes like rancidity in VOO. Moreover, adding Chavir extract increases oxidative stability, infuses the positive qualities in VOO and provides valuable insights into its potential applications for enhancing the overall quality of VOO during storage. This enhancement not only helps maintain high quality and nutritional value but also makes the product more appealing to consumers.

Hybrid Meat Sausages with Cereal Ingredients: A Systematic Review and Development Trial with the Assessment of Physicochemical and Sensory Attributes

A number of consumers in developed countries are now reducing the amount of meat in their diets, so the development of novel alternatives for conventional meat products is becoming a challenge for the meat industry. The aim of this study was to analyse the possibility of developing hybrid meat sausages with cereal ingredients, based on a systematic review of the literature, as well as a development trial of a hybrid dry snack stick sausage with groats with an assessment of its physicochemical and sensory attributes. A systematic review of peer-reviewed studies about hybrid meat sausages with cereal ingredients, including bibliometric network analysis, was conducted. The development trial was conducted including physicochemical analyses and sensory assessment of the hybrid semi-dry sausages, produced as a ready-to-eat snack (cabanossi) with groats, obtained on an industrial scale. Among the studied hybrid meat products with cereal ingredients, there were patties, frankfurters, salami, and other sausages, while the cereal products added included various components obtained from rice, wheat, chia, and oats. The usefulness of the applied cereal components was emphasised in order to obtain a product of a potential better nutritional value and higher health-promoting properties, as well as being acceptable, or sometimes even better, and described as being products of a good quality. The development trial allowed us to obtain the hybrid semi-dry ready-to-eat cabanossi sausages with groats, which were compared with the hybrid semi-dry ready-to-eat cabanossi sausages with sunflower seeds. Both studied products were characterised by a composition in agreement with requirements, but of a reduced fat content (with hybrid semi-dry ready-to-eat cabanossi sausages with groats being even lower than for those with sunflower seeds; p &lt; 0.0001). Their sensory properties were acceptable, even if the plant-based components were recognisable. The characteristics of the hybrid meat products with cereal ingredients both in the literature and development trial were acceptable, and what is even more important is that they are characterised by a potential to be presented as a product of a better nutritional value and higher health-promoting properties.

Processing of Larvae of Alphitobius diaperinus and Tenebrio molitor in Cooked Sausages: Effects on Physicochemical, Microbiological, and Sensory Parameters

Proteins from insect production represent an interesting (environmentally friendly) option or supplement to commercial livestock farming. At present, however, the larval stages of T. molitor (mealworm) and A. diaperinus (buffalo worm) have been authorized as food for human consumption EU-wide, as have the nymph and adult stages of Locusta (L.) migratoria (Locusta migratoria, Linnaeus, 1758) and Acheta (A.) domesticus (house cricket, Acheta domesticus, Linnaeus, 1758). However, there is the problem that insects that are recognizable as a whole tend to be avoided by consumers, especially in the European region, as they are reminiscent of living things and can cause aversion and disgust in consumers. Against this background, in the present study, five batches of two types of cooked sausages were produced: on the one hand, with turkey, and on the other hand, with pork lean meat as a base. In different formulations, 10% and 20% of the meat contents (turkey or pork) in these meat products were replaced by deep-frozen, pulverized T. molitor and A. diaperinus larvae. The effects of the addition of these insects in the products on the microbiological and physicochemical parameters of these cooked sausages, compared to a product without insect content, directly after heating, were investigated. After production, a storage trial was also carried out to determine whether possible insect ingredients could influence the growth of inoculated bacterial species (Bacillus (B.) cereus, Escherichia (E.) coli, Listeria (L.) monocytogenes, and Campylobacter (C.) jejuni) and how the addition of insect larvae affectsthe sensory and physicochemical properties during storage. The study showed that the products with insects had reduced lightness (turkey p C = 0.025), increased yellowness (pork p S = 0.0009, p C &lt; 0.0001 and turkey p C = 0.0027) and a reduced red color (pork p S &lt; 0.0001, p C = 0.0001) after heating when compared to the cooked sausages without insects. However, no significant differences between the various cooked sausages with or without insects in terms of cooking loss, firmness, and protein, ash, and fat or water contents were found. The microbiological tests showed, on the one hand, that the prior microbial reduction (e.g., in the form of blanching) of the insect larvae was essential in order to guarantee the flawless microbiological quality of the cooked sausages and, on the other hand, that the addition of insects to the cooked sausages did not significantly affect the growth of the inoculated bacterial species and that no sensory differences could be detected during storage. Despite the significant color effects on the product, A. diaperinus and T. molitor larvae would be suitable as protein or meat alternatives in cooked sausages, but they would have to undergo pre-treatment, primarily with regard to microbiological safety. The extent to which a complete replacement of meat is possible has to be investigated in further studies.

A robust deep learning approach for identification of RNA 5-methyluridine sites

RNA 5-methyluridine (m5U) sites play a significant role in understanding RNA modifications, which influence numerous biological processes such as gene expression and cellular functioning. Consequently, the identification of m5U sites can play a vital role in the integrity, structure, and function of RNA molecules. Therefore, this study introduces GRUpred-m5U, a novel deep learning-based framework based on a gated recurrent unit in mature RNA and full transcript RNA datasets. We used three descriptor groups: nucleic acid composition, pseudo nucleic acid composition, and physicochemical properties, which include five feature extraction methods ENAC, Kmer, DPCP, DPCP type 2, and PseDNC. Initially, we aggregated all the feature extraction methods and created a new merged set. Three hybrid models were developed employing deep-learning methods and evaluated through 10-fold cross-validation with seven evaluation metrics. After a comprehensive evaluation, the GRUpred-m5U model outperformed the other applied models, obtaining 98.41% and 96.70% accuracy on the two datasets, respectively. To our knowledge, the proposed model outperformed all the existing state-of-the-art technology. The proposed supervised machine learning model was evaluated using unsupervised machine learning techniques such as principal component analysis (PCA), and it was observed that the proposed method provided a valid performance for identifying m5U. Considering its multi-layered construction, the GRUpred-m5U model has tremendous potential for future applications in the biological industry. The model, which consisted of neurons processing complicated input, excelled at pattern recognition and produced reliable results. Despite its greater size, the model obtained accurate results, essential in detecting m5U.

Formulation and Physicochemical Evaluation of Spray Gel Containing Cordyline fruticosa L. Leaf Extract for Topical Delivery

Spray gel is a gel system applied through a spray pump, producing small or large liquid droplets. Cordyline fruticosa (L.) A. Cheval, commonly known as Andong Merah, is a plant with various medicinal properties, including wound healing activity attributed to its flavonoid content. This research aimed to formulate and evaluate the physicochemical properties of a spray gel containing Cordyline fruticosa leaf extract for topical delivery, focusing on the effects of different concentrations of Carbopol 940 as a gelling agent and sorbitol as a humectant. Cordyline fruticosa leaf extract was obtained by maceration using 96% ethanol. Three spray gel formulations were prepared, varying the concentrations of Carbopol 940 (0.4 g, 0.6 g, and 0.8 g) and sorbitol (5 ml, 7.5 ml, and 10 ml). The prepared spray gels were then subjected to physicochemical evaluation, including organoleptic tests (color, odor, and consistency), homogeneity tests, pH measurements, viscosity measurements, spray pattern analysis, and adhesion tests. All spray gel formulations exhibited acceptable physicochemical properties. The formulations were homogeneous, with a pH within the acceptable range for topical applications. The viscosity and adhesion properties varied with the concentrations of Carbopol 940 and sorbitol. The spray pattern analysis revealed a circular spread pattern, with the pressure required for spraying influenced by the viscosity of the formulation. The spray gel formulations containing Cordyline fruticosa leaf extract demonstrated good physicochemical qualities, indicating their potential suitability for topical delivery. Further studies are recommended to optimize the formulation for enhanced stability and therapeutic efficacy.

Photomodulation of Charge Transfer through Excited‐State Processes: Directing Donor‐Acceptor Binding Dynamics

AbstractModulating charge transfer (CT) interactions between donor and acceptor molecules may give rise to unique dynamic changes in physicochemical properties, exhibiting great importance in supramolecular chemistry and materials science. In this work, we demonstrate the first instance of reversible photomodulation of donor‐acceptor (D−A) CT interaction in the solid state. Pyridinium‐based chromophore featuring π‐conjugated D−A structures can not only function as a good electron acceptor to undergo photoinduced electron transfer (ET) or engage in intermolecular CT interaction, but also exhibit unique dual emission depending on the excitation wavelengths. The rotatable C−C single bonds within D−A pairs enhance the tunability of molecular structure. Through the synergy of a photoinduced ET and an excited‐state conformational change, the intermolecular CT interaction can be switched on and off by alternate light irradiation to enable reversibly modulation of the affinity between donor and acceptor molecules, accompanied by visual color switching and fluorescence on‐off as feedback signals.

Effects of novel autochthonous starter cultures on quality characteristics of yoghurt

Abstract In the study, in order to develop novel starter cultures, three types of yoghurt were produced with different combinations of autochthonous yoghurt bacteria and the samples were investigated in terms of fermentation, microbiological quality, physicochemical properties (pH, acidity, water-holding capacity, apparent viscosities, and rheological properties), organic and benzoic acid contents, and sensory properties during 28 days. Lactobacillus delbrueckii subsp. bulgaricus content of all samples was between 7.29 and 8.58, and Streptococcus thermophilus content was between 8.03 and 9.02 log CFU/g during storage. Yoghurt type and storage time statistically affected pH, acidity, water-holding capacity, apparent viscosity, rheological properties, organic and benzoic acid content, and some sensory parameters. The general acceptability scores of the probiotic, traditional, exopolysaccharide, and control samples during storage were 8.27, 7.82, 7.53, and 7.47 respectively. Moreover, the results revealed that the strain combinations for probiotic, traditional, and exopolysaccharide yoghurt samples can be used as novel starter cultures for yoghurt production.

Effects of Acetylation on the Morphological, Physicochemical, and Thermal Properties of Enterolobium cyclocarpum Starch

AbstractThis study investigates the impact of acetylation treatment on Enterolobium cyclocarpum (Parota) starch, focusing Morphological, Physico‐chemical and thermal impact induced by varying acetylation levels. The research employed scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA) to examine the structural and thermal alterations resulting from acetylation. These analyses also evaluated the starch's thermal stability. Through titration, the degree of substitution and acetyl group content were quantified, demonstrating significant morphological transformations in the starch, such as increased particle size and the appearance of surface cracks on the granules. The study revealed that the degree of substitution, which changes with the duration of acetylation, markedly influences the starch's physicochemical properties, including hydrophobicity and thermal stability. Initially, acetylation reduced the gelatinization temperature, suggesting a decrease in the energy required for gelatinization. Over longer acetylation periods, however, the gelatinization temperature increased, likely due to enhanced crystallinity or molecular reorganization. These findings indicate that acetylated Parota starch has potential applications in the food industry as an encapsulating agent and in the thermoplastics industry as a plasticizer, dependent on the level of acetylation. This research underscores the utility of specific chemical modifications to adapt starch properties for various industrial applications.

Enantioseparation strategies for sertraline by instrumental and crystallization-based techniques: An important issue in quality control.

Enantiomers of a chiral active pharmaceutical ingredient (API) often exhibit different physicochemical, pharmacokinetic, and biological properties. Therefore, enantioseparation becomes a critical aspect of pharmaceutical development. Sertraline, one of the most widely prescribed antidepressant medications, requires purification from its chiral impurities, and this is recommended and essential for its quality control. This perspective highlights the current established research on the separation and quantification of sertraline's chiral impurities, with a focus on instrumental and crystallization-based techniques.

A Thermogravimetric Analysis of Biomass Conversion to Biochar: Experimental and Kinetic Modeling

This study investigates the pyrolytic decomposition of apple and potato peel waste using thermogravimetric analysis (TGA). In addition, using Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS), the influence of pyrolysis temperature on the physicochemical characteristics and structural properties of biochar was studied. The degradation of biomass samples was studied between 25 °C and 800 °C. Although apple and potato peel decomposition present similar thermogravimetric profiles, there are some differences that can be evidenced from DTG curves. Potato peel showed one degradation peak in the range 205–375 °C with 50% weight loss; meanwhile, the apple peel exhibited two stages: one with a maximum at around 220 °C and about 38% weight loss caused by degradation of simple carbohydrates and a second peak between 280 °C and 380 °C with a maximum at 330 °C, having a weight loss of approximately 24%, attributed to cellulose degradation. To gain more insight into the phenomena involved in biomass conversion, the kinetics of the reaction were analyzed using thermal data collected in non-isothermal conditions with a constant heating rate of 5, 10, 20, or 30 °C /min. The kinetic analysis for each decomposed biomass (apple and potato) was carried out based on single-step and multi-step type techniques by combining the Arrhenius form of the decomposition rate constant with the mass action law. The multi-step approaches provided further insight into the degradation mechanisms for the whole range of the decomposition temperatures. The effect of temperature on biomass waste structure showed that the surface morphologies and surface functional groups of both samples are influenced by the pyrolysis temperature. A higher pyrolysis temperature of 800 °C results in the disappearance of the bands characteristic of the hydroxyl, aliphatic, ether, and ester functional groups, characteristic of a porous surface with increased adsorption capacity. Therefore, this study concludes that biomass waste samples (apple and potato) can produce high yields of biochar and are a potential ecological basis for a sustainable approach. The preliminary adsorption tests show a reasonably good nitrate removal capacity for our biochar samples.

Physically Cross-Linked PVA Hydrogels as Potential Wound Dressings: How Freezing Conditions and Formulation Composition Define Cryogel Structure and Performance

Objectives: Hydrogels produced using the freeze–thaw method have demonstrated significant potential for wound management applications. However, their production requires precise control over critical factors including freezing temperature and the choice of matrix-forming excipients, for which no consensus on the optimal conditions currently exists. This study aimed to address this gap by evaluating the effects of the above-mentioned variables on cryogel performance. Methods: Mechanical properties, absorption capacity, and microstructure were assessed alongside advanced analyses using differential scanning calorimetry (DSC) and low-field nuclear magnetic resonance relaxometry (LF TD NMR). Results: The results demonstrated that fully hydrolyzed polyvinyl alcohol (PVA) with a molecular weight above 61,000 g/mol is essential for producing high-performance cryogels. Among the tested formulations, an 8% (w/w) PVA56–98 solution (Mw~195,000; DH = 98.0–98.8%) with 10% (w/w) propylene glycol (PG) provided the best balance of stretchability, durability, and low adhesion. Notably, while −25 °C is often used for cryogel preparation, freezing the gel precursor at −80 °C yielded superior results, producing materials with more open, interconnected structures and enhanced mechanical strength and elasticity—deviating from conventional practices. Conclusions: The designed cryogel prototypes exhibited functional properties comparable to or even surpassing commercial wound dressings, except for absorption capacity, which remained lower. Despite this, the cryogel prototypes demonstrated potential as wound dressings, particularly for use in dry or minimally exuding wounds. All in all, this study provides a comprehensive analysis of the physicochemical and functional properties of PVA cryogels, establishing a strong foundation for the development of advanced wound dressing systems.

Inclusion of Reduced Graphene Oxide to Silk Fibroin Hydrogels Improve the Conductive, Swelling and Wound Healing Capacity

AbstractDeveloping dressing for wound dressings represents a significant challenge for the scientific community. In this study, a conductive hydrogel was synthesized to promote the wound‐healing process. This hydrogel is composed of silk fibroin (SF), reduced graphene oxide (rGO), and glycerol (G). The impact of modifying the SF:rGO ratio, and the G content (%), on the physicochemical and biological properties. The hydrogels were characterized using FT‐IR, SEM, XRD, TGA, swelling, mechanical resistance, and conductivity. The cytotoxicity of the materials and their wound‐healing capacity in human fibroblasts were also determined. Chemical analysis revealed that the gelation of SF occurs due to the formation of β sheet structures, which was confirmed by the shift from amide I to amide II. An Increase in the SF:rGO ratio favored swelling behavior, although increasing G reduced this effect. The swelling of the hydrogel followed a Fick diffusion mechanism. Furthermore, the increase in the SF:rGO ratio and the percentage G improved the conductivity of the materials. The hydrogels were found to be non‐cytotoxic to human fibroblasts, and those containing rGO exhibited superior wound healing capacity compared to the positive control cell culture medium. Therefore, SF:rGO hydrogels could be considered promising candidates for wound dressing.

Influence of different rootstocks on the characteristics of Vermentino wines at altitudes in Santa Catarina

The objective of this study was to determine the best rootstock that enhances the enological characteristics of the Vermentino grape variety cultivated in the high-altitude region of Santa Catarina, Brazil, over three vintages (2018, 2019, and 2020). Four rootstocks were evaluated: '101-14 Mgt', 'Harmony', 'Paulsen 1103', and 'VR 043-43'. The physicochemical and sensory properties of the wines were assessed. The findings revealed that the rootstocks '101-14 Mgt', 'Harmony', 'Paulsen 1103', and 'VR 043-43' produced wines with the lowest total acidity in the 2019 vintage. The alcohol content was notably lower in wines produced with 'VR 043-43' in 2021. Sensory analysis indicated that wines made with the '101-14 Mgt' and 'Harmony' rootstocks in the 2019 vintage exhibited higher turbidity. The herbaceous character was most pronounced in the 2019 vintage, with a stronger herbaceous aroma regardless of the rootstock used. Acidity levels were highest in the wines from the 2021 vintage, particularly in those made with the 'Harmony' and 'VR043-43' rootstocks.

Preparation of Magnesium Titanate by Using Magnesium Chloride a Byproduct of Titanium Plant

This study explores the preparation of magnesium titanate using magnesium chloride, a byproduct of the titanium production plant as a precursor. The synthesis involves the reaction of MgCl2 with titanium tetrachloride under controlled thermal conditions. Initially, MgCl2 and TiCl4 are thoroughly mixed in stoichiometric proportions with an excess of oxalic acid solution to produce magnesium titanyl oxalate. The mixture is then subjected to a calcination process at temperatures ranging from 300 °C to 1000 °C in an oxygen-rich environment. The physicochemical properties of the synthesized MgTiO3 were analyzed using EDS, XRD, TG/DTA, SEM, and particle size analysis. This comprehensive set of analytical techniques provides a thorough understanding of the elemental, structural, thermal, morphological and physical characteristics of magnesium titanate. The formation of pure magnesium titanate is confirmed at temperatures above 800 °C, with lower temperatures leading to the presence of intermediate phases such as MgTi2O5. The synthesized MgTiO3 exhibits a homogeneous microstructure with well-defined grain boundaries, indicating successful preparation of the desired ceramic material.

A comprehensive comparison of deep learning-based compound-target interaction prediction models to unveil guiding design principles

The evaluation of compound-target interactions (CTIs) is at the heart of drug discovery efforts. Given the substantial time and monetary costs of classical experimental screening, significant efforts have been dedicated to develop deep learning-based models that can accurately predict CTIs. A comprehensive comparison of these models on a large, curated CTI dataset is, however, still lacking. Here, we perform an in-depth comparison of 12 state-of-the-art deep learning architectures that use different protein and compound representations. The models were selected for their reported performance and architectures. To reliably compare model performance, we curated over 300 thousand binding and non-binding CTIs and established several gold-standard datasets of varying size and information. Based on our findings, DeepConv-DTI consistently outperforms other models in CTI prediction performance across the majority of datasets. It achieves an MCC of 0.6 or higher for most of the datasets and is one of the fastest models in training and inference. These results indicate that utilizing convolutional-based windows as in DeepConv-DTI to traverse trainable embeddings is a highly effective approach for capturing informative protein features. We also observed that physicochemical embeddings of targets increased model performance. We therefore modified DeepConv-DTI to include normalized physicochemical properties, which resulted in the overall best performing model Phys-DeepConv-DTI. This work highlights how the systematic evaluation of input features of compounds and targets, as well as their corresponding neural network architectures, can serve as a roadmap for the future development of improved CTI models.Scientific contributionThis work features comprehensive CTI datasets to allow for the objective comparison and benchmarking of CTI prediction algorithms. Based on this dataset, we gained insights into which embeddings of compounds and targets and which deep learning-based algorithms perform best, providing a blueprint for the future development of CTI algorithms. Using the insights gained from this screen, we provide a novel CTI algorithm with state-of-the-art performance.