BMC Chemistry最新文献

{"title":"Fabrication of Fe₃O₄@UiO-66-NH₂-QCA-CuCl₂ nanocomposites as a novel magnetic metal-organic framework catalyst for sustainable synthesis of 2,3-diarylquinolines.","authors":"Zahra Moghadasi, Reza Mohammadi, Vicky Jain, Suhas Ballal, Munthar Kadhim Abosaoda, Abhayveer Singh, T Krithiga, Kamal Kant Joshi","doi":"10.1186/s13065-025-01516-z","DOIUrl":"10.1186/s13065-025-01516-z","url":null,"abstract":"<p><p>In this study, a novel magnetic metal-organic framework catalyst, Fe₃O₄@UiO-66-NH₂-QCA-CuCl₂, was successfully fabricated and thoroughly characterized to confirm its structural and functional properties. The catalyst combines the high surface area and tunable porosity of the UiO-66-NH₂ framework with the magnetic properties of Fe₃O₄ and the catalytic activity of copper (II) complexes. Advanced spectroscopic techniques such as FT-IR, XRD, SEM, TEM, VSM, EDX, TGA, BET and elemental mapping were employed to identify its structure and ensure the successful integration of each component. This hybrid catalyst was applied in the efficient synthesis of 2,3-dihydroquinoline derivatives through a three-component reaction involving aryl aldehydes, aryl amines, and aryl epoxides in an ionic liquid solvent. The reaction proceeded under mild conditions and achieved excellent yields within one hour, demonstrating the catalyst's high activity, selectivity, and recyclability. This work highlights the potential of Fe₃O₄@UiO-66-NH₂-QCA-CuCl₂ as a versatile and sustainable catalyst for the green synthesis of biologically important heterocyclic.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"189"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225179/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biodegradable chitosan/PVA-based hydrogel incorporating green synthesized silver nanoparticles for wound healing applications.","authors":"Abdelrhman Ragab, Nourhan El-Badry, Nouran Tamer, Ahmed Naas, Ahmed Hamdy, Samar H Tawakey, Abdelrahim H A Hassan, Alyaa I Salim","doi":"10.1186/s13065-025-01564-5","DOIUrl":"10.1186/s13065-025-01564-5","url":null,"abstract":"<p><p>Chronic wounds pose significant healthcare challenges globally. The need for more effective strategies for wound healing applications has led to the exploration of numerous emerging technologies. The current study investigates the wound-healing potential of green synthesized silver nanoparticles (AgNPs) using Aloe Vera and green tea loaded on polyvinyl alcohol (PVA)/chitosan hydrogel. To this end, different hydrogel films incorporating various types of AgNPs were prepared. XRD, SEM, and EDX confirmed good integration of the crystallographic structure of the green synthesized nanomaterial and indicated smooth surface morphology of the films. The results of the biodegradability test showed that the Aloe Vera synthesized AgNPs hydrogel patch exhibited a high degradation rate with (22%) weight loss after 30 days. The results of in vitro antimicrobial testing and cytotoxicity assays revealed that Aloe Vera-synthesized AgNPs possess higher antibacterial activity against Escherichia coli and Staphylococcus aureus with high cell viability (82%). The in vitro release of AgNPs showed a gradual release of AgNPs with stabilization. The water vapor transmission rate was found to range between 1388.89 g/m2/day and a moisture content of 7.73%. The tensile stress and elongation at break were found to range between 69.14-67-13 MPa and 4.84%-4.34%, respectively, indicating significant mechanical properties of the films. Overall, the results proved that green synthesized AgNPs hydrogel patches, especially using Aloe Vera, provide the optimal properties for wound healing, combining good moisture utilization, stability, and holding potential as a biodegradable, antibacterial wound dressing.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"190"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224490/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Eco-friendly QbD-optimized chromatographic method for simultaneous analysis of metronidazole and nicotinamide with applications in permeation, stability, and sustainability evaluation.","authors":"Kanaka Parvathi Kannaiah, Mohamed A M Ali, Hemanth Kumar Chanduluru, Anis Ahmad Chaudhary, Mahmoud El-Maghrabey, Reem H Obaydo, Galal Magdy, Mohamed A El Hamd","doi":"10.1186/s13065-025-01555-6","DOIUrl":"10.1186/s13065-025-01555-6","url":null,"abstract":"<p><p>Metronidazole (MTZ) and nicotinamide (NCT) are co-formulated in Anaero® gel to treat skin conditions like acne and rosacea through combined antimicrobial and anti-inflammatory effects. This study presents the first validated in vitro permeation test (IVPT) method using Franz cells to assess the gel's drug release profile. Chromatographic separations were conducted with an RP-HPLC-photodiode array (PDA) system equipped with an ODS column using gradient elution of ethanol and phosphate buffer (10 mM, pH 3.5) at a flow rate of 1.0 mL/min. pre-optimized conditions were determined using a two-level full factorial design (2³ FFD). The method demonstrated good linearity for MTZ (0.03 - 1.125 µg/mL) and NCT (0.6 - 6.0 µg/mL). The in vitro permeation curve, constructed by plotting mass flux in. μg/cm².hour against mid-time in hours, showed similar permeation patterns for both drugs over time. The permeation coefficient (Kp) values for MTZ and NCT were 0.016 and 0.012 × cm^-2. hour^-1, respectively. Both compounds started permeating through the membrane within 5 min, indicating good permeation and the suitability of the formulated combination for drug release. This study presents the first IVPT method using Franz cells to assess Anaero^® gel's drug release profile. Additionally, the method was evaluated under various forced degradation conditions, confirming its stability and robustness. A low ethanol ratio was maintained throughout the short runtime, emphasizing the method's eco-friendly design. To further support its sustainability, a comprehensive hexametric evaluation was conducted using multiple greenness assessment tools, including the Unified Greenness Principles (ChlorTox Scale), Green Engineering principles (Spider tool), Green and White Analytical Chemistry Principles (AGREE, Hexagon model, RGB12 Algorithm), and alignment with the UN Sustainable Development Goals (SDGs) via the NQS Indicator. The method was also fully validated following ICH Q2(R1) guidelines. A comparative assessment against 21 existing LC and UV methods revealed that the developed approach achieved the highest greenness score (0.75), required the least solvent volume (1.5 mL ethanol), and enabled sensitive detection of low-dose MTZ alongside high-dose NCT in semisolid gel matrices. These advantages underscore the method's novelty, eco-efficiency, and analytical superiority.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"195"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224764/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accuracy and feasibility analysis of computational chemistry in drug spectral simulation-a case study of acetylsalicylic acid.","authors":"Haitao Cao, Junjian Zeng, Lixin Xue","doi":"10.1186/s13065-025-01568-1","DOIUrl":"10.1186/s13065-025-01568-1","url":null,"abstract":"<p><strong>Background: </strong>Traditional pharmaceutical experiments often involve diverse drug compounds with distinct synthesis and identification requirements, typically relying on substantial amounts of chemical reagents and sophisticated analytical instruments-factors that present notable limitations in teaching environments.</p><p><strong>Objectives: </strong>This study aims to demonstrate the feasibility and educational value of integrating computational methods into drug synthesis and analysis, using acetylsalicylic acid (ASA) as a case study.</p><p><strong>Methods: </strong>Students synthesized ASA experimentally and used molecular modeling and spectral simulation tools to analyze the compound. Computational techniques were employed to simulate UV-Vis, infrared (IR), and Raman spectra, with comparisons made to experimental results. The COSMO solvation model was applied to investigate solvent effects, and discrepancies in spectral peak assignments were resolved using computational data.</p><p><strong>Results: </strong>Comparison of experimental and simulated spectra demonstrated high consistency, with R² values of 0.9933 and 0.9995, confirming the predictive power of the computational model. Solvent effects, such as the redshift of UV absorption in aqueous media, were successfully reproduced. Computational analysis resolved ambiguous IR peak assignments caused by overlap or impurities. While limitations such as the lack of NMR data, use of a single functional (GGA/BLYP), and simplified solvation were acknowledged, the integrated approach significantly improved student engagement and conceptual understanding. This study demonstrates the pedagogical and analytical benefits of combining experimental and computational methods, enhancing interpretative accuracy, supporting green chemistry, and offering a reproducible, resource-efficient framework for pharmaceutical education.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"192"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225354/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational analysis of luteolin, apigenin and their derivatives from Allophylus africanus as potential inhibitors of plasmepsin II a malaria target.","authors":"Ismail Abubakari, Lucas P Kwiyukwa, Lucas Paul","doi":"10.1186/s13065-025-01527-w","DOIUrl":"10.1186/s13065-025-01527-w","url":null,"abstract":"<p><p>Malaria remains a critical global health challenge, especially in Sub-Saharan Africa, with drug-resistant strains heightening the need for new treatment strategies. Plasmepsin II, a key enzyme in the life cycle of malaria presents a promising target for novel antimalarial drugs. This study investigates the interaction of luteolin, apigenin and their glycoside derivatives from Allophylus africanus with PMII target using molecular docking, molecular dynamics simulation and free energy calculations. Luteolin derivatives, particularly luteolin-7-O-glucoside and luteolin-3',7-di-O-glucoside showed strong binding with PMII at -9.1 and -9.5 kcal/mol, respectively, while in apigenin derivatives apigenin-6,8-di-C-hexoside exhibited the most significant binding energy (-10.2 kcal/mol). The free energy calculations further confirmed the strong binding affinity with the apigenin-8-C-hexoside, demonstrating the best binding free energy (-86.646 kJ/mol). The study highlights the potential of these compounds as promising candidates for antimalarial drug development, although further experimental validation is needed.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"196"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224584/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effective elimination of lead from polluted wastewater utilizing a novel nanocomposite derived from byproducts of drinking water industry.","authors":"Elsayed A Elkhatib, Mohamed L Moharem, Ahmed F Saad, Safa Abdelhamed","doi":"10.1186/s13065-025-01549-4","DOIUrl":"10.1186/s13065-025-01549-4","url":null,"abstract":"<p><p>Industrial and consumer waste can introduce trace metals into a water supply, resulting in detrimental effects on both human health and natural ecosystems. The primary objective of this research is to produce and characterize a new nanocomposite sorbent (Zeolite- nano-drinking water treatment residuals, Ze-nWTR), followed by assessing its effectiveness in removing Pb(II) from wastewater under varying conditions such as solution pH, presence of competing ions, sorbent quantity, temperature, and contact time using batch experiments. The Langmuir and power function models were utilized to accurately depict the Pb (II) adsorption isotherm and kinetic data. The nanocomposite exhibited a maximum adsorption capacity (q_max) of 198.7 mgg^-1, which was determined to be 2.6 and 5.5 times greater than the adsorption capacities of nWTR (75 mgg^-1) and Zeolite (36 mgg^-1), respectively. Significant increase in sorbed Pb(II) was noticed above the point of zero charge (pH_zpc) value of nanocomposite (7.2). Thermodynamic experiments demonstrated that Pb adsorption process onto nanocomposite was endothermic and involuntary. The supposed mechanism of Pb (II) sorption onto nanocomposite was discussed. The final results indicated that nanocomposite (Ze-nWTR) can likely apply for Pb(II) removal from wastewater due to its high affinity towards Pb adsorption, repeatedly used, economically and sustainability.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"188"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224485/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Condition-controlled divergent trifluoroalkylation: a diversity-oriented synthesis strategy for efficient construction of CF₃-decorated carbazole libraries.","authors":"Peng Chen, Jin Yin, You-Hui Tang, Meng-Yuan Li, Yi-Jun Jiang","doi":"10.1186/s13065-025-01536-9","DOIUrl":"10.1186/s13065-025-01536-9","url":null,"abstract":"<p><p>A condition-controlled divergent trifluoroalkylation strategy for carbazole derivatives has been developed via alkylation with trifluoropyruvate. Employing trifluoroacetic acid (TFA) promoter, FeCl₃ catalyst, or AgSbF₆ catalyst, a wide scope of mono-trifluoromethylated carbazolylethanols (27 examples, up to 99% yield), di-trifluoromethylated carbazolylethanols (16 examples, up to 93% yield), and trifluoromethylated bis(carbazolyl)propionates (8 examples, up to 76% yield) were efficiently and selectively synthesized respectively for the first time. The features of these transformations include (1) precise control over product divergence through systematic condition modulation, (2) efficient construction of three distinct trifluoromethylated architectures from identical substrates, and (3) operational simplicity under mild reaction conditions. This work achieves the synthesis of a library of structurally diverse CF₃-decorated carbazole derivatives from the same set of readily available substrates through systematic modulation of reaction conditions. The strategy not only provides a versatile platform for synthesizing fluorinated carbazole architectures but also inspires future exploration of condition-driven diversity-oriented synthesis (DOS) of carbazole derivatives with tailored functional groups for applications in medicinal chemistry and materials science.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"191"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225356/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel hybrid approach for predicting and optimizing the adsorption of methyl orange and Cr(VI) removal from aqueous solutions using fungal-cross linked chitosan integrated into graphene oxide as a cost-effective adsorbent.","authors":"Mohammed T M H Hamad","doi":"10.1186/s13065-025-01542-x","DOIUrl":"10.1186/s13065-025-01542-x","url":null,"abstract":"<p><p>The release of organic dyes and heavy metal ions in wastewater from various industries has become a significant environmental issue, prompting the need for effective solutions like remediation technology to reduce these pollutants in water. In this research, we fabricated a GO@Cs-GLA-TiO₂ composite and assessed its performance in adsorbing methyl orange and hexavalent chromium from aqueous solutions. The composite material was thoroughly characterized using techniques such as Fourier-transform infrared spectroscopy, scanning electron microscopy, Energy-dispersive X-ray, and X-ray diffraction. Batch adsorption experiments were conducted, and key parameters such as contact time, pH, adsorbent dosage, and concentration were varied systematically. The adsorption of MO and Cr(VI) fit the pseudo-second-order kinetic model and the Langmuir and the Freundlich isotherm models. The maximum adsorption capacity for MO was 277.7 ± 1.8 mg/g, and for Cr(VI), it was 33.98.3 ± 0.48 mg/g. The artificial neural networks model demonstrated a high coefficient of determination (R² = 0.9996) and a low mean squared error (0.025), indicating its robustness in simulating the MO removal process under various conditions. Furthermore, the adsorption kinetics were well-described by Haldane's model, which showed the best fit compared to other models tested. Notably, the GO@Cs-GLA-TiO₂ composite was highly reusable, maintaining 85 ± 4.6% of its Cr(VI) adsorption capacity and 88.13 ± 3.05% of its MO adsorption capacity after four cycles of adsorption-desorption. This work highlights the significant potential of the GO@Cs-GLA-TiO₂ composite as an efficient, sustainable material for wastewater treatment, making it a valuable contribution to environmental remediation research.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"193"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225185/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development and validation of a UPLC-MS/MS method for the quantification of parsaclisib and its application to pharmacokinetics and metabolic stability studies.","authors":"Chenjian Zhou, Peiqi Wang, Jie Chen, Hualu Wu, Yige Yu","doi":"10.1186/s13065-025-01569-0","DOIUrl":"10.1186/s13065-025-01569-0","url":null,"abstract":"<p><p>Parsaclisib is a novel, potent, highly selective, next-generation oral inhibitor of phosphatidylinositol 3-kinase δ (PI3Kδ) for patients with relapsed or refractory B-cell malignancies. However, there is no accurate and rapid method for the determination of parsaclisib. The aim of this study was to establish a rapid, specific and reliable ultra performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) method for the determination of parsaclisib, and to investigate in vitro metabolic stability using rat liver microsomes (RLMs) and in vivo pharmacokinetics in rats. Parsaclisib was detected by gradient elution on an Acquity UPLC BEH C18 column (2.1 mm × 50 mm, 1.7 μm) using acetonitrile and 0.1% formic acid as mobile phases, and pilaralisib was used as an internal standard (IS). Selective reaction monitoring (SRM) was used for detection. The method showed acceptable intra- and inter-day precision (< 8.6%) and accuracy (2.0-14.9%). The stability of the test samples was reliable during the analysis. In addition, the recoveries and matrix effects of the samples were within acceptable limits and were stable during storage and determination in rat plasma. The pharmacokinetic trend of parsaclisib in rats was also investigated by this newly developed assay after gavage administration of 2.0 mg/kg parsaclisib. Finally, in vitro results showed that parsaclisib had a slow intrinsic clearance (Clint) value of 2.4 µL/min/mg protein with a half-life (t_1/2) value of 571.3 min. These findings theoretically supported the potential metabolism of parsaclisib in vivo.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"194"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225369/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of an NMR-based quantification method for the main components in VAE-type adhesives/emulsions.","authors":"Jiajia Niu, Aimin He, Feng Gao, Zhenhua Yu, Jiehui Li, Yang Liu, Hongling Hao, Jingzheng Chen, Fengmei Zhang, Chen Chen, Liqing Yue","doi":"10.1186/s13065-025-01556-5","DOIUrl":"10.1186/s13065-025-01556-5","url":null,"abstract":"<p><p>It is important to accurately test the content of the main components (i.e., oxyacetyl, vinyl, and vinyl alcohol) of VAE-type adhesives/emulsions. In this study, we first investigated the solubility of dried VAE samples. Dimethyl sulfoxide (DMSO) was the best solvent tested, and at a sample concentration of 10,000 µg/mL, complete dissolution was achieved after 3 h of ultrasonication. Second, different chemical shifts of protons in the ¹H NMR spectrum of VAE samples were assigned as follows: 2.01 ppm for CH₃ of oxyacetyl groups, 1.5-1.8 ppm for the backbone CH₂ connected to vinyl alcohol or oxyacetyl groups, and 1.2 ppm for the backbone CH₂. Based on these assignments, an ¹H NMR normalization-based quantification method was established. Meanwhile, correction factors of each VAE functional group relative to the internal standard benzyl benzoate were calculated to establish an ¹H NMR internal standard-based quantification method. For the vinyl acetate monomer that was tested as a proxy for the oxyacetyl group, the ¹H NMR internal standard-based quantification method yielded a closer result (37.44%) to the classical method (37.30%) than the normalization-based method. The method exhibited good repeatability and reproducibility (repeatability RSD < 5%, reproducibility RSD: vinyl and oxyacetyl < 5%, vinyl alcohol < 11.24%). In contrast, a ¹³C NMR internal standard-based quantification method was deemed unsuitable for the quantitative analysis of VAE main components due to its high sample concentration requirements, lengthy test durations, and tendency to underestimate the actual contents. Finally, a ¹H NMR internal standard-based quantification method was established for the determination of the main components of VAE-type adhesives/emulsions.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"186"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224467/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}