AppliedChem最新文献_第4页

Vapor Composition and Vaporization Thermodynamics of 1-Ethyl-3-methylimidazolium Hexafluorophosphate Ionic Liquid 1-乙基-3-甲基咪唑六氟磷酸离子液体的蒸汽组成和汽化热力学

AppliedChem Pub Date : 2023-06-02 DOI: 10.3390/appliedchem3020019

A. M. Dunaev, V. Motalov, M. Korobov, D. Govorov, V. V. Aleksandriiskii, L. S. Kudin

{"title":"Vapor Composition and Vaporization Thermodynamics of 1-Ethyl-3-methylimidazolium Hexafluorophosphate Ionic Liquid","authors":"A. M. Dunaev, V. Motalov, M. Korobov, D. Govorov, V. V. Aleksandriiskii, L. S. Kudin","doi":"10.3390/appliedchem3020019","DOIUrl":"https://doi.org/10.3390/appliedchem3020019","url":null,"abstract":"The processes of the sublimation and thermal decomposition of the 1-ethyl-3-methylimidazolium hexafluorophosphate ionic liquid (EMImPF6) were studied by a complex approach including Knudsen effusion mass spectrometry, IR and NMR spectroscopy, and quantum chemical calculations. It was established that the vapor over the liquid phase primarily consists of decomposition products under equilibrium conditions. Otherwise, the neutral ion pairs are the only vapor components under Langmuir conditions. To identify the nature of the decomposition products, an experiment on the distillation of the ionic liquid was performed and the collected distillate was analyzed. It was revealed by the IR and NMR spectroscopy that EMImPF6 decomposes to substituted imidazole-2-ylidene (C6N2H10PF5) and HF. The measured vapor pressure of C6N2H10PF5 reveals a very low activity of the decomposition products (<10−4) in the liquid phase. The absence of a significant accumulation of decomposition products in the condensed phase makes it possible to determine the enthalpy of sublimation of the ionic liquid assuming its unchanged activity. The thermodynamics of the EMImPF6 sublimation was studied by Knudsen effusion mass spectrometry. The formation enthalpy of EMImPF6 in the ideal gas state was found from a combination of the sublimation enthalpy and formation enthalpy of the ionic liquid in the condensed state. The obtained value is in good agreement with those calculated by quantum chemical methods.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85617636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Pharmaceutical Residual Solvent Analysis: A Comparison of GC-FID and SIFT-MS Performance 药物残留溶剂分析:GC-FID和SIFT-MS性能的比较

AppliedChem Pub Date : 2023-06-01 DOI: 10.3390/appliedchem3020018

M. Perkins, Colin Hastie, Sophia E. Whitlock, V. Langford

{"title":"Pharmaceutical Residual Solvent Analysis: A Comparison of GC-FID and SIFT-MS Performance","authors":"M. Perkins, Colin Hastie, Sophia E. Whitlock, V. Langford","doi":"10.3390/appliedchem3020018","DOIUrl":"https://doi.org/10.3390/appliedchem3020018","url":null,"abstract":"Residual solvents in pharmaceutical excipients, active pharmaceutical ingredients (APIs), and finished products are usually analyzed using gas chromatography (GC)-based techniques according to a pharmacopeial monograph, such as the United States Pharmacopeia’s (USP) chapter <467>. GC analyses are often slow, which limits sample throughput. Selected ion flow tube mass spectrometry (SIFT-MS) removes the rate-limiting chromatographic separation step, potentially offering faster sample analyses. This approach was demonstrated recently with the publication of an alternative SIFT-MS procedure which was successfully validated against the performance criteria in USP chapter <1467>. The present study expands upon the previous work by conducting a head-to-head comparison of GC-flame ionization detection (GC-FID) and SIFT-MS procedures. The results obtained in this cross-platform study demonstrated similar performance for the GC-FID and SIFT-MS procedures for linearity (R2 > 0.94 and 0.97, respectively) and repeatability (<17%RSD and <10%RSD). For accuracy and recovery, acceptance criteria (within 20%) were achieved for most compounds across the two drug products (SIFT-MS suffered fewer failures, possibly due to shorter wait times prior to analysis). Additionally, SIFT-MS analyzed samples over 11-fold faster than GC-FID, increasing daily sample throughput and reducing the time taken to determine the result. This study therefore suggests that residual solvent analysis using SIFT-MS may support workflow improvements for pharmaceutical manufacturers.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"69 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81453602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Predicting Animal Welfare Labels from Pork Fat Using Raman Spectroscopy and Chemometrics 利用拉曼光谱和化学计量学预测猪油中的动物福利标签

AppliedChem Pub Date : 2023-05-17 DOI: 10.3390/appliedchem3020017

Katarzyna M. Szykuła, Tim Offermans, O. Lischtschenko, J. Meurs, D. Guenther, Yvette D. Mattley, M. Jaeger, M. Honing

{"title":"Predicting Animal Welfare Labels from Pork Fat Using Raman Spectroscopy and Chemometrics","authors":"Katarzyna M. Szykuła, Tim Offermans, O. Lischtschenko, J. Meurs, D. Guenther, Yvette D. Mattley, M. Jaeger, M. Honing","doi":"10.3390/appliedchem3020017","DOIUrl":"https://doi.org/10.3390/appliedchem3020017","url":null,"abstract":"The awareness of the origin of meat that people consume is rapidly increasing today and with that increases the demand for fast and accurate methods for its distinction. In this work, we present for the first time the application of Raman spectroscopy using a portable spectrometer for the classification of pork. Breeding conditions were distinguished from spectral differences of adipose tissues. The pork samples were obtained from Dutch vendors, from supermarkets with quality marks of 1 and 3 stars, and from a local butcher shop. In total, 60 fat samples were examined using a fiber-optic-coupled Raman spectrometer. Recorded spectra were preprocessed before being subjected to multivariate statistical analysis. An initial data exploration using Principal Component Analysis (PCA) revealed a separation of adipose tissue samples between the lower supermarket quality grade and the samples from the local butcher. Moreover, predictive modeling using Partial Least Squares Discriminant Analysis (PLS-DA) resulted in 96.67% classification accuracy for all three sources, demonstrating the suitability of the presented method for intraspecies meat classification and the potential on-site use.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83215166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluation of Substituted N-Aryl Maleimide and Acrylamides for Bioconjugation 取代n -芳基马来酰亚胺和丙烯酰胺生物偶联的评价

AppliedChem Pub Date : 2023-05-15 DOI: 10.3390/appliedchem3020016

Hugh G. Hiscocks, G. Pascali, A. Ung

{"title":"Evaluation of Substituted N-Aryl Maleimide and Acrylamides for Bioconjugation","authors":"Hugh G. Hiscocks, G. Pascali, A. Ung","doi":"10.3390/appliedchem3020016","DOIUrl":"https://doi.org/10.3390/appliedchem3020016","url":null,"abstract":"Novel SF5-bearing maleimide and acrylamide derivatives were synthesised as potential [18F]radio-prosthetic groups for radiolabelling peptides and proteins. The efficacy of selected prosthetic groups was first assessed through bioconjugation with protected model amino acid derivatives. These reactions were investigated on an analytical scale via LC-MS across a pH range to quantitatively evaluate this prosthetic group’s reactivity and stability. Model bioconjugate reactions were then replicated using analogous para-substituted derivatives to determine the influence of the electronic effects of -SF5. Finally, the SF5-bearing prosthetic groups were utilised for bioconjugation with cancer-targeting c-RGD peptides. N-aryl maleimides reacted extremely efficiently with the model amino acid N-acetyl-L-cysteine. The subsequent conjugates were obtained as regio-isomeric mixtures of the corresponding thio-succinamic acids in yields of 80–96%. Monitoring the bioconjugate reaction by LC-MS revealed that ring hydrolysis of the intermediate SF5–thio-succinimide conjugate occurred instantaneously, an advantageous quality in minimising undesirable thiol exchange reactions with non-targeted cysteine residues. In contrast, N-aryl acrylamides demonstrated poor solubility in semi-aqueous media (<1 mM). In turn, synthetic-scale model bioconjugations with Nα-acetyl-L-lysine were performed in methanol, affording the corresponding acrylamide conjugates in modest to high yield (58–89%). Including electron-deficient, fluorinated prosthetic groups for bioconjugation will broaden their applicability within the fields of 19F-MRI and PET imaging.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83873618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

New Physicochemical Methodology for the Determination of the Surface Thermodynamic Properties of Solid Particles 测定固体颗粒表面热力学性质的新物理化学方法

AppliedChem Pub Date : 2023-05-10 DOI: 10.3390/appliedchem3020015

T. Hamieh

{"title":"New Physicochemical Methodology for the Determination of the Surface Thermodynamic Properties of Solid Particles","authors":"T. Hamieh","doi":"10.3390/appliedchem3020015","DOIUrl":"https://doi.org/10.3390/appliedchem3020015","url":null,"abstract":"The study of the surface thermodynamic properties of solid materials is primordial for the determination of the dispersive surface energy, polar enthalpy of adsorption and Lewis’s acid base properties of solid particles. The inverse gas chromatography technique (IGC) at infinite dilution is the best surface technique for the determination of the surface physicochemical properties of materials. (1) Background: This paper was devoted to studying the surface properties of solid materials, such as alumina, titania and silica particles, using the IGC technique. (2) Methods: Different methods and molecular models, such as the spherical, cylindrical, Van der Waals, Redlich–Kwong, Kiselev and geometric models, were used to determine the London dispersive surface energy of solid surfaces. The Hamieh model was also used and highlighted the thermal effect on the surface area of solvents. (3) Results: The variations of the dispersive surface energy and the free energy of adsorption were determined for solid particles as a function of the temperature, as well as their Lewis’s acid base constants. Alumina surfaces were proved to exhibit a strong Lewis amphoteric character three times more basic than acidic, titanium dioxide more strongly basic than acidic and silica surface exhibited the stronger acidity. (4) Conclusions: The new methodology, based on the Hamieh model, gave the more accurate results of the physicochemical properties of the particle surfaces.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91056780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

The Plagiochilins from Plagiochila Liverworts: Binding to α-Tubulin and Drug Design Perspectives 从Plagiochila Liverworts中提取的Plagiochilins:结合α-微管蛋白和药物设计的观点

AppliedChem Pub Date : 2023-05-09 DOI: 10.3390/appliedchem3020014

G. Vergoten, C. Bailly

{"title":"The Plagiochilins from Plagiochila Liverworts: Binding to α-Tubulin and Drug Design Perspectives","authors":"G. Vergoten, C. Bailly","doi":"10.3390/appliedchem3020014","DOIUrl":"https://doi.org/10.3390/appliedchem3020014","url":null,"abstract":"Among bryophytes, the Plagiochila genus represents a large group of leafy liverworts with over 500 species. Plagiochilins A to X are sesquiterpenoids isolated from Plagiochila species. The lead compound plagiochilin A (Plg-A), endowed with anticancer and antiparasitic properties, has been characterized as a potent mitosis inhibitor, acting selectively at the late stage of cytokinesis termed abscission. The compound perturbs the dynamics of microtubules, blocking cell cycle progression and triggering the death of malignant cells. Based on the compound’s mechanism of action and by analogy with other natural products bearing a dihydro-pyrone moiety, we postulated that Plg-A could bind to the pironetin site of α-tubulin. A molecular docking analysis was performed to compare the bindings of all 24 plagiochilins to α-tubulin and to establish structure–binding relationships. The identification of Plg-E and Plg-G as the best binders in the series highlighted the importance of the C13-OH or C=O group for α-tubulin recognition. This observation led to the testing of the natural-product ester plagiochilin A-15-yl n-octanoate and the corresponding alcohol (Plg-OH), both identified as robust α-tubulin binders. The study provides a rationale to potentially explain the mechanism of action of Plg-A and to guide the design of new derivatives.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"48 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80108053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Essential Oils in Postharvest Treatment against Microbial Spoilage of the Rosaceae Family Fruits 蔷薇科果实采后处理精油抗微生物腐坏的研究

AppliedChem Pub Date : 2023-04-03 DOI: 10.3390/appliedchem3020013

A. Magri, Martina Curci, V. Battaglia, A. Fiorentino, M. Petriccione

{"title":"Essential Oils in Postharvest Treatment against Microbial Spoilage of the Rosaceae Family Fruits","authors":"A. Magri, Martina Curci, V. Battaglia, A. Fiorentino, M. Petriccione","doi":"10.3390/appliedchem3020013","DOIUrl":"https://doi.org/10.3390/appliedchem3020013","url":null,"abstract":"Fruits undergo numerous chemical, physical, and microbiological changes during storage that shorten their postharvest life, reducing shelf-life and boosting food loss. Food quality and safety are seriously threatened by postharvest infections, one of the factors behind postharvest deterioration and mycotoxin contamination in fruits. The control of postharvest deterioration is a big concern because there are few management methods available. Several attempts have been undertaken to prevent the microbial degradation of fresh food at the postharvest stage without using synthetic fungicides, which are dangerous for the environment and people’s health. A good substitute for synthetic fungicides among them is the use of natural plant compounds, such as essential oils included or not included in the edible coatings. This review’s aim was to collect information from the scientific literature on the biological activity of essential oil, with or without edible coatings, against pathogens that cause the postharvest spoilage of many fruit belonging to Rosaceae family in order to develop appropriate substitute tactics for synthetic fungicides in the treatment of postharvest fruit diseases. Advances and obstacles surrounding emerging methods that may be useful for enhancing the effectiveness and dependability of essential oils were evaluated.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86539579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Metabolomics Approach to Reveal the Effects of Ocean Acidification on the Toxicity of Harmful Microalgae: A Review of the Literature 代谢组学方法揭示海洋酸化对有害微藻毒性的影响:文献综述

AppliedChem Pub Date : 2023-03-16 DOI: 10.3390/appliedchem3010012

Tsz-Ki Victoria Tsui, H. Kong

{"title":"Metabolomics Approach to Reveal the Effects of Ocean Acidification on the Toxicity of Harmful Microalgae: A Review of the Literature","authors":"Tsz-Ki Victoria Tsui, H. Kong","doi":"10.3390/appliedchem3010012","DOIUrl":"https://doi.org/10.3390/appliedchem3010012","url":null,"abstract":"Climate change has been associated with intensified harmful algal blooms (HABs). Some harmful microalgae produce toxins that accumulate in food webs, adversely affecting the environment, public health and economy. Ocean acidification (OA) is a major consequence of high anthropogenic CO2 emissions. The carbon chemistry and pH of aquatic ecosystems have been significantly altered as a result. The impacts of climate change on the metabolisms of microalgae, especially toxin biosynthesis, remain largely unknown. This hinders the optimization of HAB mitigation for changed climate conditions. To bridge this knowledge gap, previous studies on the effects of ocean acidification on toxin biosynthesis in microalgae were reviewed. There was no solid conclusion for the toxicity change of saxitoxin-producing dinoflagellates from the genus Alexandrium after high CO2 treatment. Increased domoic acid content was observed in the diatom Pseudo-nitzschia. The brevetoxin content of Karenia brevis remained largely unchanged. The underlying regulatory mechanisms that account for the different toxicity levels observed have not been elucidated. Metabolic flux analysis is useful for investigating the carbon allocations of toxic microalgae under OA and revealing related metabolic pathways for toxin biosynthesis. Gaining knowledge of the responses of microalgae in high CO2 conditions will allow the better risk assessment of HABs in the future.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87793323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparative Reactivity of Different Polyols in the PET Saponification Process 不同多元醇在PET皂化过程中的反应性比较

AppliedChem Pub Date : 2023-03-02 DOI: 10.3390/appliedchem3010011

V. Sapunov, G. Dzhabarov, V. Shadrina, M. S. Voronov, R. Kozlovskiy, Pavel A. Orel, Lubov N. Magorina, Tatiana D. Izmailova, Elena V. Boldina

{"title":"Comparative Reactivity of Different Polyols in the PET Saponification Process","authors":"V. Sapunov, G. Dzhabarov, V. Shadrina, M. S. Voronov, R. Kozlovskiy, Pavel A. Orel, Lubov N. Magorina, Tatiana D. Izmailova, Elena V. Boldina","doi":"10.3390/appliedchem3010011","DOIUrl":"https://doi.org/10.3390/appliedchem3010011","url":null,"abstract":"This work is concerned with polyethylene terephthalate (PET) saponification by different potassium compounds in various polyols as well as biodiesel’s main by-product, crude glycerol. It was established that reaction conditions (initial PET/K+ molar ratio, reaction time, etc.) could control the molecular weight of obtained oligomeric products. In ethylene glycol, depolymerization proceeds rapidly, and already at 10–30 min, PET is completely dissolved in the reaction mixture with the formation of liquid oligomers. Then, these oligomers react with potassium compounds, and after 200 min of the process, there are only solid, low-molecular-weight products (dipotassium terephthalate, monomers, and dimers). At the same time, PET saponification in pure glycerol is less effective, and solid polyether flakes could not fully decompose even after 200 min of the process. Crude glycerol takes the middle position between pure polyols. Based on the obtained data, an improved kinetic model was developed, and rate constants were estimated. This model takes into account PET saponification by potassium salts as well as direct PET glycolysis. Ethylene glycol is formed in situ by transesterification between fatty acid ethylene glycol esters and glycerol in the case of pure and crude glycerol.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"306 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76862690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparison of Sensitivity and Specificity of Commercial Amphetamine Tests 商用安非他明试验的敏感性和特异性比较

AppliedChem Pub Date : 2023-03-01 DOI: 10.3390/appliedchem3010010

Aleksandra Miłos, Marcin Gackowski, A. Przybylska, Piotr Kośliński, M. Koba

引用次数: 0