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How Two-Dimensional Heterocovariance Spectroscopy and Data Fusion Level out the Inadequacies of Compact Spectrometers
Pub Date : 2024-10-20 DOI: 10.1002/appl.202400175
Lukas Mahler, Christian Mayer, Martin Jaeger

Over the past decade, sensors and compact spectrometers have emerged as a powerful means for real-time monitoring of chemical and biochemical processes in the field of process analytical technologies (PATs). This is largely attributed to cost-efficiency and their robustness in near-line applications. In comparison to more sophisticated laboratory instruments, these devices exhibit limited sensitivity and resolution. In this study, a combination of near-infrared, low-field 1H nuclear magnetic resonance and compact Raman spectrometers were employed for the process monitoring of the acid-catalyzed esterification of isoamyl alcohol and acetic acid to isoamyl acetate. The resulting real-time data were transformed and visualized for interpretation using two-dimensional heterocovariance spectroscopy. The data were also subjected to pretreatment, concatenation, and multivariate analysis in accordance with low- and mid-level data fusion. The spectral interpretation derived from heterocovariance spectroscopy provided support for the data pretreatment during data fusion. By applying these computational techniques, the inherent limitations of sensitivity and resolution associated with compact spectroscopic instruments could be overcome, thereby facilitating the interpretation of data and yielding further insights into the process under study. A comparison of the process parameters resulting from the applied methods indicated that consistent data could be obtained. This study demonstrates that heterocovariance spectroscopy and data fusion allow to enhance compact, less expensive analytical instruments for process monitoring and to acquire process knowledge. This, in turn, enables material, financial, and energy resources to be conserved.

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引用次数: 0
Polyaniline-Doped Textile-Based Triboelectric Nanogenerator: Self-Powered Device for Wearable Electronics
Pub Date : 2024-10-18 DOI: 10.1002/appl.202400124
Sebghatullah Amini, Rumana Farheen Sagade Muktar Ahmed, Sangamesha Madanahalli Ankanathappa, Krishnaveni Sannathammegowda

The emergence of wearable electronics in contemporary lifestyles has spurred the need for smart fabrics capable of harnessing biomechanical energy. In the present study, a flexible polyaniline-doped textile-based triboelectric nanogenerator (PT-TENG) is designed to harvest low-frequency mechanical vibrations and convert them into electricity. For the device fabrication, five different textile fabrics are doped with conducting PANI, which is utilized as the tribopositive material, PVC thin film as the tribonegative material, and Al foil as electrodes. The PT-TENG works in vertical-contact separation mode, devised in arch structure for easy and complete contact between the working layers. Interestingly, the device featuring a PANI-doped silk fabric generated the highest output voltage of 257.68 V and a current of 5.36 μA, respectively. Additionally, the PT-TENG exhibits mechanical durability and electrical stability during continuous 7000 cyclic operations. Furthermore, the PT-TENG showcases practical applications such as charging commercial capacitors, powering green LEDs and smartwatches, and as a self-powered touch sensor. Thus, the PT-TENG offers a facile fabrication process and robustness, highlighting its potential for sustainable energy harvesting in wearable electronics.

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引用次数: 0
Design, Synthesis, and Biological Evaluation of Novel Heterocyclic Derivatives of 2,4-Thiazolidine Dione as Anti-Cancer Agents
Pub Date : 2024-10-13 DOI: 10.1002/appl.202400176
Kiran Kumar Vunnam, Naresh Kumar Katari, Nagalakshmi Jeedimalla, Rambabu Gundla, Jayaprakash Kanijam Raghupathi

This study explores the development of novel 2,4-thiazolidinedione derivatives as potential anticancer agents. We report the synthesis of 15 novel analogs utilizing a strategic approach focused on intermediate diversification. Key intermediates, (Z)-5-([1,1′-biphenyl]-4-ylmethylene)thiazolidine-2,4-dione 5a and (Z)-5-(benzo[1,3]dioxol-5-ylmethylene)thiazolidine-2,4-dione 5b, were synthesized via Knoevenagel condensation and acetal formation reactions, respectively. Subsequent N-alkylation reactions provided a platform for introducing diverse functionalities and exploring structure–activity relationships to optimize the medicinal chemistry profile of these novel compounds. The synthesized compounds were tested against various human cancer cell lines, including for breast (MCF-7, MDA-MB-453), lung (A549), and prostate (PC-3) cancers, using an MTT assay. Compounds 8c and 10g emerged as particularly promising, exhibiting activity against all tested cell lines with IC50 values between 3.41 ± 0.51 and 40 μM. These compounds also induced apoptosis, suggesting that they inhibit cell proliferation through this cell death pathway. Moreover, relative molecular docking studies provided evidence that compound 8c likely functions by intercalating with DNA.

本研究探讨了作为潜在抗癌药物的新型 2,4-噻唑烷二酮衍生物的开发。我们报告了利用以中间体多样化为重点的战略方法合成 15 种新型类似物的情况。关键中间体 (Z)-5-([1,1′-biphenyl]-4-ylmethylene)thiazolidine-2,4-dione 5a 和 (Z)-5-(benzo[1,3]dioxol-5-ylmethylene)thiazolidine-2,4-dione 5b 分别通过 Knoevenagel 缩合反应和缩醛形成反应合成。随后的 N-烷基化反应为引入多种官能团和探索结构-活性关系提供了平台,从而优化了这些新型化合物的药物化学特征。利用 MTT 法对合成的化合物进行了针对各种人类癌症细胞系的测试,包括乳腺癌(MCF-7、MDA-MB-453)、肺癌(A549)和前列腺癌(PC-3)。化合物 8c 和 10g 特别有前途,对所有测试的细胞株都有活性,IC50 值介于 3.41 ± 0.51 和 40 μM 之间。这些化合物还能诱导细胞凋亡,表明它们通过这种细胞死亡途径抑制细胞增殖。此外,相对分子对接研究证明,化合物 8c 可能是通过与 DNA 间插而发挥作用的。
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引用次数: 0
Cover Image: Volume 3 Issue 5 封面图片第 3 卷第 5 期
Pub Date : 2024-10-10 DOI: 10.1002/appl.202470501

Silk-based Hybrid-Antioxidants, provide long-lasting antiradical protection.

丝基混合抗氧化剂,提供持久的抗自由基保护。
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引用次数: 0
Status Monitoring System of Reciprocating Hydrogen Compressor Based on Hilbert−Huang Transform
Pub Date : 2024-10-06 DOI: 10.1002/appl.202400204
Haiyang Li, Diankui Gao, Bin Zhao

A reciprocating hydrogen compressor status monitoring system for predictive maintenance is developed based on HHT (Hilbert−Huang Transform) with multiple functions, strong applicability, and high accuracy to address the problem of difficulty in identifying fault signals and failure to provide advance warning before faults occur in the reciprocating hydrogen compressor state monitoring system. Design framework of monitoring system is confirmed, and function modules are designed based on LabView platform. HHT is applied to monitor the status of reciprocating hydrogen compressor based on LabView platform. A reciprocating hydrogen compressor is selected as research object, status monitoring analysis is carried out. Five working states of reciprocating hydrogen compressor are collected, which conclude normal state, filler malfunction, cross-head malfunction, air valve malfunction, and piston rod malfunction. HHT is carried out for five signals, and results show that HHT marginal spectrum of five signals has different characteristics. Based on comparison results, precision of HHT ranges from 0.757 to 0.784, recall of HHT ranges from 0.738 to 0.766, F1-score of HHT ranges from to 0.788 to 0.804, HHT has better performance than other two methods. Proposed monitoring system designed in this study provides a comprehensive and efficient online monitoring and data analysis solution for reciprocating hydrogen compressors, which can achieve fault prediction of reciprocating hydrogen compressor, reduce failure rate, and effectively improve the reliability of the compressor oil injection system.

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引用次数: 0
Harnessing Intrinsic Properties of Two-Dimensional Materials for Advanced Electrochemical Catalytic Applications
Pub Date : 2024-09-27 DOI: 10.1002/appl.202400143
Tae Hyung Lee, Sang Eon Jun, Seungwon Choi, Ho Won Jang

Two-dimensional (2D) materials have ignited extensive research across various fields due to their intrinsic structural, electronic, chemical, and mechanical properties, which are markedly different from those of conventional 3D materials. In the fields of electrochemical catalysis and gas sensing, 2D materials can play vital roles by leveraging their superiorities to accelerate interfacial charge transport and surface catalytic reactions. This review summarizes the advantages of 2D materials, including stackability, tunable bandgap, intrinsic atomic structure, flexibility, and large specific surface area. Furthermore, the recent approaches utilizing 2D materials as active catalysts and sensing materials are explored. Finally, the key challenges and prospects of 2D materials in electrochemical catalysis and gas sensing are discussed.

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引用次数: 0
The Role of Lactic Fermentation in Ensuring the Safety and Extending the Shelf Life of African Indigenous Vegetables and Its Economic Potential
Pub Date : 2024-09-27 DOI: 10.1002/appl.202400131
Irakoze Marie Lys

Lactic fermentation is a traditional preservation method that has been pivotal in enhancing the safety and extending the shelf life of various food products particularly where other technologies are not affordable. The present review paper explores the role of lactic fermentation in African Indigenous vegetables, emphasizing its impact on food safety and shelf life extension. The paper systematically examines the biochemical mechanisms of lactic acid bacteria in suppressing pathogenic microorganisms and spoilage organisms, thereby improving the safety and shelf life of these vegetables. Additionally, it briefly addresses how lactic fermentation contributes to the nutritional and sensory qualities of Indigenous vegetables, which are crucial for their marketability. The review further delves into the economic implications of integrating lactic fermentation of African Indigenous vegetables practices into local agricultural and food systems, considering aspects such as cost-effectiveness, market potential, and value addition of African Indigenous vegetables. By synthesizing the current research and practices, the paper highlights the dual benefits of lactic fermentation of African Indigenous vegetables in enhancing food security and creating economic opportunities in Africa. The findings suggest that leveraging traditional fermentation techniques could significantly bolster the shelf life, safety, and economic viability of African Indigenous vegetables, offering a sustainable approach to food preservation and economic development.

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引用次数: 0
Impact of biocatalytic behavior of Shewanella sp. through electron transfer processes on effective treatment of beer brewing wastewater in a microbial fuel cell and power generation
Pub Date : 2024-09-24 DOI: 10.1002/appl.202400010
Fatemeh Nourbakhsh, Fahameh Zolfagharzadeh, Mohammad Pazouki, Shahryar Jafarinejad

This study examines the performance of a microbial fuel cell (MFC) utilizing Shewanella bacteria through electrochemical impedance spectroscopy (EIS). Exo-electrogen bacteria are key agents in an MFC. Shewanella sp. as a common exo-electrogen bacteria can transfer electrons from the cell surface through different electron transfer mechanisms. In this work, EIS was used to probe the effects of biofilms of Shewanella sp. and the solution of 10% V/V Shewanella on the MFC performance. This research investigates the effects of both microbial biofilms and Shewanella bacterial solutions on MFC efficacy. Findings revealed that biofilm formation on the anode surface significantly reduces anode charge transfer resistance, thereby enhancing power generation. Notably, a 10% Shewanella solution resulted in a 25% higher power density compared to the biofilm. Furthermore, the MFC demonstrated up to 80% chemical oxygen demand removal efficiency in treating brewery wastewater. The study underscores the viability of Shewanella bacterial solutions as an efficient alternative to biofilms, emphasizing their role in improving MFC performance and wastewater treatment efficiency.

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引用次数: 0
MD and DFT Calculations to Analyze Raman and SERS Spectra of Paraquat—From Computer Aided Spectra Interpretation to Pesticide Identification
Pub Date : 2024-09-20 DOI: 10.1002/appl.202400182
Andrea Hermsen, Florian Hertel, Dominik Wilbert, Christian Mayer, Martin Jaeger

The use of pesticides is an important practice in today's agricultural and nutritional supply chain worldwide. Their potentially harmful effects require rapid and reliable monitoring. As an emerging technology, surface-enhanced Raman spectroscopy (SERS) is paving its way through established methodologies. The Raman enhancing effect is based on the interaction of the analyte and nanoparticles prepared from noble metals. To better support and exploit analytical applications, the interaction between gold nanoparticles and the pesticide paraquat were studied. To this purpose, molecular dynamic calculations were performed with paraquat on single-crystal structures of gold at a distance of 3.4 Å and an intramolecular dihedral angle of 18.8° between the two paraquat ring systems. The molecular dynamic calculations showed that the two noble metal surface models exhibited only slight differences in their effects on paraquat. Experimental SERS spectra with gold nanoparticles were recorded and compared to the experimental Raman spectrum. The observed differences were further investigated using density functional theory calculations and reducing the gold cell to a gold cluster of 20 atoms. A co-planar orientation of paraquat to the gold cluster surface was thereby deduced. Based on an optimized paraquat geometry including a dihedral angle of 36.77° at a distance of 3.85 Å to the gold cluster, an excellent agreement between computed and experimental spectra was obtained. A head-on geometry was discarded due to spectral mismatch. This computational approach may help to analyze SERS spectra and make SERS further suitable for pesticide analysis.

农药的使用是当今世界农业和营养供应链中的一项重要实践。需要对其潜在的有害影响进行快速可靠的监测。作为一项新兴技术,表面增强拉曼光谱(SERS)正在通过成熟的方法铺平道路。拉曼增强效应基于分析物与贵金属制备的纳米颗粒之间的相互作用。为了更好地支持和利用分析应用,我们研究了金纳米粒子与农药百草枯之间的相互作用。为此,研究人员在金的单晶结构上对百草枯进行了分子动力学计算,两个百草枯环系统之间的距离为 3.4 Å,分子内二面角为 18.8°。分子动力学计算表明,两种贵金属表面模型对百草枯的影响仅有微小差异。记录了金纳米粒子的实验 SERS 光谱,并与实验拉曼光谱进行了比较。利用密度泛函理论计算并将金单元缩小为 20 个原子的金簇,进一步研究了观察到的差异。由此推断出百草枯在金簇表面的共面取向。基于优化的百草枯几何形状,包括与金簇的距离为 3.85 Å、二面角为 36.77°,计算光谱与实验光谱之间获得了极好的一致性。由于光谱不匹配,我们放弃了正面几何图形。这种计算方法可能有助于分析 SERS 光谱,并使 SERS 进一步适用于农药分析。
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引用次数: 0
Effect of Honeycomb Geometrical Parameters on Equivalent Radiated Power and Frequency Response of Motor Casing and Gearbox Surface of a Powertrain
Pub Date : 2024-09-19 DOI: 10.1002/appl.202400060
Aditya Ramachandra Hegde, P. V. Srihari, A. Bharatish, M. B. Venkat, B. R. Swastik Raj

The powertrain, as a central source of noise and vibration, is crucial in determining the overall NVH (noise, vibration and harshness) performance of vehicles, necessitating the optimisation of its structural components for improved durability and passenger comfort. This paper investigates the influence of key geometrical parameters—cell thickness, skin thickness and cell length—on the complex frequency modes of honeycomb and square sandwich structures using the Altair OptiStruct solver 2022 and fast Fourier transform analyser. The driven and non-driven ends of a motor casing and a gearbox, represented by honeycomb structures and ribs, were subjected to an evaluation of equivalent radiated power (ERP). The results show that the square structure performs better at higher skin thickness when resisting severe lateral stresses than the honeycomb while being less stiff at higher cell thickness. Notably, smaller cell length had a substantial impact on the modes of the honeycomb structure, whereas larger cell length had an impact on the square structure. Response surface methodology was used to optimise the modal frequencies of both square and honeycomb panels simultaneously. An ideal cell length of 5.88 mm, skin thickness of 1.303 mm and cell thickness of 0.381 mm were found for the honeycomb construction, yielding a composite desirability of 0.981. On the other hand, with a cell length of 5.045 mm, skin thickness of 1.484 mm and cell thickness of 0.331 mm, the square structure achieved a composite desirability of 0.989. It is interesting to note that the driven end casing of the motor casing made more noise with the addition of ribs than the non-driven end and gearbox. But compared to the original powertrain model, adding a honeycomb structure resulted in a noise reduction of about 10%.

作为噪声和振动的核心来源,动力总成在决定汽车整体 NVH(噪声、振动和颠簸)性能方面至关重要,因此有必要对其结构部件进行优化,以提高耐用性和乘客舒适度。本文利用 Altair OptiStruct 2022 求解器和快速傅立叶变换分析器研究了关键几何参数--单元厚度、表皮厚度和单元长度--对蜂窝结构和方形夹层结构复频模态的影响。对蜂窝结构和肋条代表的电机外壳和齿轮箱的驱动端和非驱动端进行了等效辐射功率(ERP)评估。结果表明,与蜂窝结构相比,方形结构在较高的表皮厚度下抵抗严重侧向应力的性能更好,而在较高的单元厚度下刚度较低。值得注意的是,较小的单元长度对蜂窝结构的模式有很大影响,而较大的单元长度则对方形结构有影响。采用响应面方法同时优化了方形和蜂窝板的模态频率。蜂窝结构的理想单元长度为 5.88 毫米,表皮厚度为 1.303 毫米,单元厚度为 0.381 毫米,复合理想度为 0.981。另一方面,当蜂窝单元长度为 5.045 毫米、表皮厚度为 1.484 毫米、单元厚度为 0.331 毫米时,方形结构的综合可取性达到了 0.989。值得注意的是,与非驱动端和变速箱相比,电机外壳的驱动端外壳在添加肋条后产生的噪音更大。但与最初的动力系统模型相比,增加蜂窝结构后噪音降低了约 10%。
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引用次数: 0
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