Hasil untuk "Analytical chemistry"

Menampilkan 20 dari ~3697538 hasil · dari CrossRef, DOAJ, arXiv

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DOAJ Open Access 2026
Clinical Evaluation of Benign Paroxysmal Positional Vertigo in Patients after Mild to Moderate Head Trauma

Suryakant Tiwari, Nitin Kumar Jain, Salabh Kumar Agrawal

Background: Benign paroxysmal positional vertigo (BPPV) is a common sequelae of head trauma, yet its incidence, clinical profile, and response to treatment remain underreported in patients with mild to moderate head injury. This study aimed to evaluate the clinical characteristics and treatment outcomes of BPPV in such patients. Materials and Methods: A prospective observational study was conducted in a tertiary care hospital. A total of 120 patients aged 18–65 years with mild to moderate head trauma and subsequent vertiginous symptoms were evaluated. Clinical assessment included Dix-Hallpike and supine roll tests to confirm BPPV and determine canal involvement. Patients underwent appropriate canalith repositioning maneuvers and were followed up at 1 week, 1 month, and 3 months. Results: Of 120 patients (mean age 41.8 years; 61.7% male), road traffic accidents accounted for 56.7% of injuries. BPPV was diagnosed in 22 cases (18.3%). The posterior semicircular canal was most frequently involved (68.2%), followed by horizontal (27.3%) and anterior canals (4.5%). BPPV was more frequent in patients with road traffic accidents (20.6%) compared to falls (18.8%) or domestic slips (10.0%), though the difference was not significant (P = 0.31). Following repositioning maneuvers, complete relief was achieved in 72.7% at 1 week, 90.9% at 1 month, and 100% at 3 months, with no recurrences observed. Conclusion: Nearly one-fifth of patients with mild to moderate head trauma developed BPPV, predominantly affecting the posterior canal. Canalith repositioning maneuvers were highly effective, ensuring complete recovery without recurrence.

Pharmacy and materia medica, Analytical chemistry
DOAJ Open Access 2025
Orthogonality of separation and sorbent evaluation in offline multidimensional peptide fractionation using automated positive pressure micro solid phase extraction

Renata Biba, Karla Košpić, Blaž Ivšić et al.

Micro solid-phase extraction (µSPE) is a simple and efficient method for peptide separation, purification, and fractionation prior to mass spectrometry (MS) in bottom-up proteomics workflows. Here, we introduce a positive-pressure (PP)-µSPE platform for offline multidimensional peptide fractionation. Six one-dimensional (1D) fractionation protocols were optimized at low pH reversed-phase (RP), high pH RP, strong cation exchange (SCX), hydrophilic-lipophilic balance (HLB), quaternary methyl-ammonium (QMA), and mixed strong anion exchange/reversed-phase (MAX) using bovine serum albumin (BSA) tryptic peptides. Each protocol yielded six fractions, which were evaluated by peptide size, isoelectric point, and hydrophilicity. Peptide fractions were separated on nano-C18 RP column and analyzed by nanoESI-QTOF-MS, and fractionation performance was subsequently evaluated for each fractionation mode. The data were then paired to quantify orthogonality in projected multidimensional fractionation by employing information theory. QMA yielded the highest entropy, indicating the greatest peptide dispersion in 1D. Conversely, high pH RP fractionation had the lowest entropy and led to increased peptide modification and aggregation, compromising downstream analysis. Joint entropy and mutual information analysis identified the most orthogonal pairings (QMA–low pH RP, MAX–QMA, HLB–QMA) and highlighted redundancy among methods sharing similar separation mechanisms. Workflow’s practical utility was demonstrated on the fragment antigen-binding part of Cetuximab, where QMA fractionation enabled identification of a previously undetected heavy chain peptide, achieving complete sequence coverage. These results demonstrate that PP-µSPE enables repeatable and combinable peptide fractionation across diverse sorbents and complex proteins, and supports targeted workflows by facilitating selective peptide isolation based on their physicochemical properties, streamlining experimental design in multidimensional proteomic analyses.

Analytical chemistry
arXiv Open Access 2025
Chemistry-aware battery degradation prediction under simulated real-world cyclic protocols

Yuqi Li, Han Zhang, Xiaofan Gui et al.

Battery degradation is governed by complex and randomized cyclic conditions, yet existing modeling and prediction frameworks usually rely on rigid, unchanging protocols that fail to capture real-world dynamics. The stochastic electrical signals make such prediction extremely challenging, while, on the other hand, they provide abundant additional information, such as voltage fluctuations, which may probe the degradation mechanisms. Here, we present chemistry-aware battery degradation prediction under dynamic conditions with machine learning, which integrates hidden Markov processes for realistic power simulations, an automated batch-testing system that generates a large electrochemical dataset under randomized conditions, an interfacial chemistry database derived from high-throughput X-ray photoelectron spectroscopy for mechanistic probing, and a machine learning model for prediction. By automatically constructing a polynomial-scale feature space from irregular electrochemical curves, our model accurately predicts both battery life and critical knee points. This feature space also predicts the composition of the solid electrolyte interphase, revealing six distinct failure mechanisms-demonstrating a viable approach to use electrical signals to infer interfacial chemistry. This work establishes a scalable and adaptive framework for integrating chemical engineering and data science to advance noninvasive diagnostics and optimize processes for more durable and sustainable energy storage technologies.

en eess.SP, cs.LG
arXiv Open Access 2025
MiqroForge: An Intelligent Workflow Platform for Quantum-Enhanced Computational Chemistry

Jianan Wang, Wenbo Guo, Xin Yue et al.

The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent demands for multi-scale simulations constrained by simplistic platform designs. We present MiqroForge, an intelligent cross-scale platform integrating quantum computing capabilities. By combining AI-driven dynamic resource scheduling with an intuitive visual interface, MiqroForge significantly lowers entry barriers while optimizing computational efficiency. The platform fosters a collaborative ecosystem through shared node libraries and data repositories, thereby bridging practitioners across classical and quantum computational domains.

en physics.chem-ph, physics.comp-ph
arXiv Open Access 2025
Chemistry in a Cryogenic Buffer Gas Cell

Qi Sun, Jinyu Dai, Rian Koots et al.

Cryogenic buffer gas sources are ubiquitous for producing cold, collimated molecular beams for quantum science, chemistry, and precision measurements. The molecules are typically produced by laser ablating a metal target in the presence of a donor gas. The radical of interest emerges due to a barrier-free reaction or under thermal or optical excitation. High-barrier reactions, such as between Ca and H$_2$, should be precluded. We study chemical reactions between Ca and three hydrogen isotopologues H$_2$, D$_2$, and HD in a cryogenic cell with helium buffer gas. We observe that H$_2$ can serve as both a reactant and a buffer gas, outperforming D$_2$ and HD. We use a reaction network model to describe the chemical dynamics and find that the enhanced molecular yield can be attributed to rapid vibrational excitations of the reactant gas. Our results demonstrate a robust method for generating bright cold beams of alkaline-earth-metal hydrides for laser cooling and trapping.

en physics.atom-ph, cond-mat.quant-gas
DOAJ Open Access 2024
Awareness of Side Effects of Corticosteroids among Users and Nonusers in Saudi Arabia

Alhumaidan Lama Saleh, Alghamdi Abdullrahman A, Almutairi Meshari Sanad L et al.

BackgroundCorticosteroids are anti-inflammatory medications that are used to reduce inflammation and inhibit the immune system in a variety of disorders, including allergies, asthma, systemic lupus erythematous, eczema, inflammatory bowel disease, and swollen joints or muscles. The goal of this study was to assess the level of awareness and sources of information about the side effects of corticosteroids among the general population in Saudi Arabia. MethodsThis observational cross-sectional study was conducted in Saudi Arabia using an electronic questionnaire. A non-probability convenience sampling technique was used. Statistical Package for the Social Sciences (SPSS) was used for data analysis. ResultsThe study included 755 participants from Saudi Arabia (67.3% females and 32.7% males). Around 26.8% reported using corticosteroids, and 73.9% were aware of the side effects of glucocorticoids. Among steroid users (202 participants), the most common conditions were allergies (36.1%), asthma or chronic obstructive pulmonary disease (COPD) (21.8%), and skin diseases (27.7%). The majority of respondents (57.9%) used steroids for less than 2 weeks, and topical application (52.5%) was the most common form. Only 30.7% received information about side effects at the time of prescription. The most reported side effects were truncal obesity, moon face, skin thinning, bruising, and slower wound healing. ConclusionThis study highlights the importance of promoting awareness and knowledge regarding the side effects of corticosteroids in Saudi Arabia. While overall awareness levels were relatively satisfactory, specific side effects require further attention in educational efforts.

Pharmacy and materia medica, Analytical chemistry
DOAJ Open Access 2024
Accuracy of Narrow-Band Imaging-Guided Histopathology and Ki-67 Index in Head and Neck Carcinoma

Asim Debnath, Mrinmoy M. Choudhury, Mridul K. Sarma et al.

As per Globocan 2012, every year the incidence of head and neck cancer is 683235/1000000 with a mortality of around 375665/1000000 thus being the sixth cause of cancer death throughout the world. Head and neck cancer includes cancer of the nasopharynx, oropharynx, hypopharynx, larynx, and oral cavity. Early diagnosis of head and neck cancer is very challenging, hence detecting mucosal lesions at an early stage decreases mortality thereby improving overall survival, disease-free survival, and quality of life. Out of different diagnostic modalities, narrow-band imaging (NBI) combined with endoscopic techniques can provide a promising diagnostic tool in detecting early lesions of head and neck cancer. Numerous studies have shown that Ki-67 is a good prognostic marker in oral cancers. Our study aims to evaluate the diagnostic accuracy of NBI and combine the Ki-67 index to diagnose head and neck cancer. Materials and Methods: All patients were first examined under white light and then under NBI endoscopy, and a biopsy was obtained from suspected lesions and sent for histopathological examination (HPE) and Ki-67 index. Results: Eighty patients were examined out of which, 68 patients having lesions in the oral cavity, oropharynx, larynx, and hypopharynx were examined. The rate of detecting cancerous lesion by white light and NBI were respectively 92% and 100% for oral cavity lesions, 69% and 100% for oropharyngeal lesions, 38% and 100% for hypopharyngeal lesions, and 37% and 100% for laryngeal carcinoma. However, we have found no significant difference in detecting T2-T4 tumors. Hence, we concluded that NBI mode can be a significantly better diagnostic tool than white light mode in detecting early mucosal cancer in head and neck cancer. Conclusion: We have concluded that NBI combined with Ki-67 estimation is a very promising tool that helps in the early diagnosis of mucosal lesions in head and and neck cancer.

Pharmacy and materia medica, Analytical chemistry
DOAJ Open Access 2024
Prevalence, Severity, and Predictors of Apical Root Resorption Following Orthodontic Treatment: A Cone-Beam Computed Tomography Study

Kunal Bhardwaj, Nikita Patel, Arvind Mengi et al.

Aim: To investigate the prevalence, severity, and predictors of apical root resorption following orthodontic treatment using cone-beam computed tomography (CBCT). Methods: A retrospective analysis was conducted on the CBCT scans of 141 orthodontic patients (76 males and 65 females). CBCT images were meticulously assessed for the presence and severity of apical root resorption using standardized grading criteria. Results: The prevalence of apical root resorption was 45.4%. Among those with root resorption, 35.5% exhibited grade 1 resorption, while 10.8% showed grade 2 resorption. Sex was not significantly associated with the severity of root resorption (P = 0.312); however, age had a significant effect (P < 0.05). Younger age groups were more prone to severe root resorption. Additionally, the treatment duration was significantly correlated with the severity of root resorption (P = 0.021), with longer treatment durations associated with increased resorption severity. Conclusion: This study provides valuable insights into the prevalence, severity, and predictors of apical root resorption following orthodontic treatment using CBCT imaging. These findings highlight the importance of considering patient demographics and treatment duration in treatment planning to mitigate the risk of root resorption and enhance treatment outcomes.

Pharmacy and materia medica, Analytical chemistry
DOAJ Open Access 2024
Deubiquitinases and Cancer

Preethi Murali, B. Kavitha, Malathi Narasimhan

Deubiquitinases are involved in removing ubiquitin (UBQ) from ubiquitylated substrates to regulate their activity and stability. They are involved in various cellular functions including proteasome- and lysosome-dependent proteolysis, gene expression, cell cycle progression, chromosome segregation, kinase activation, histone modification, cell cycle regulation, cell differentiation, spermatogenesis, apoptosis, endocytosis, autophagy, localization, and DNA damage repair. On the other hand, it is also involved in the processes of carcinogenesis and cancer development. DUBs are related to different aspects of human cancer, including proliferation, cell cycle control, apoptosis, DNA damage response (DDR), tumor suppression, oncogenesis, and metastasis. Multiple processes involved in innate and adaptive immunity, such as antigen presentation, cell differentiation, immune defense, and inflammatory responses, are regulated by ubiquitination/deubiquitination. Dysregulation of DUBs is implicated in several human diseases, highlighting the importance of DUB function. This review also provides basic knowledge of DUBs in the development of cancers and highlights the importance of DUBs in T-cell development, apoptosis, and cancer with a specific emphasis on oral cancers. This review highlights the recent advances in the field of cancer biology with a specific role in DUBs in cellular functions. The aberrant expression and regulation of these enzymes have been shown to contribute to promote tumorigenesis, making them promising therapeutic targets for cancer therapy.

Pharmacy and materia medica, Analytical chemistry
arXiv Open Access 2024
Machine learning potentials for redox chemistry in solution

Emir Kocer, Redouan El Haouari, Christoph Dellago et al.

Machine learning potentials (MLPs) represent atomic interactions with quantum mechanical accuracy offering an efficient tool for atomistic simulations in many fields of science. However, most MLPs rely on local atomic energies without information about the global composition of the system. To date, this has prevented the application of MLPs to redox reactions in solution, which involve chemical species in different oxidation states and electron transfer between them. Here, we show that fourth-generation MLPs overcome this limitation and can provide a physically correct description of redox chemical reactions. For the example of ferrous (Fe$^{2+}$) and ferric (Fe$^{3+}$) ions in water we show that the correct oxidation states are obtained matching the number of chloride counter ions irrespective of their positions in the system. Moreover, we demonstrate that our method can describe electron-transfer processes between ferrous and ferric ions, paving the way to simulations of general redox chemistry in solution.

en physics.chem-ph
DOAJ Open Access 2023
New Observations on Concentration‐Regulated Carbon Dots

Xiao-Dan Tang, Hong-Mei Yu, William Nguyen et al.

Carbon dots have many new and interesting phenomena and the concentration‐dependent luminescence wavelength is an intriguing one. Luminescent carbon dots have recently gained interest due to their new and interesting phenomena such as its concentration‐dependent peak emission. While there have been reports and discussions on this phenomenon, the mechanism continues to be poorly understood. Herein, new observations on nitrogen–sulfur codoping carbon dots (NSCDs) diluted at different concentrations show that the high concentration of G‐NSCDs (0.2 mg mL−1) emits green fluorescence while the low concentration of B‐NSCDs (0.01 mg mL−1) emits blue fluorescence. It is found that the carbon dot size changes with the particle concentration: the high concentration of G‐NSCDs is about 37 nm in size while the low concentration of B‐NSCDs is only about 1.8 nm in size. Therefore, it is clearly demonstrated that the emission wavelength is related to the particle size. These interesting behaviors open a door for the exploration of new materials with novel potential.

Applied optics. Photonics, Optics. Light
DOAJ Open Access 2023
Establishment of the management effectiveness assessment system of world natural heritage and empirical analysis—a case study of Fanjingshan

Xiaoshuang Yang, Dijin Mu, Mingjian Hu et al.

Abstract Although there are more than 270,000 protected areas worldwide, there is currently little data on their protection and management effectiveness. As a kind of protected area, natural world heritage (WH) sites are small but represent some of the most important natural landscapes, covering a very large area. But natural WH is threatened by climate change, natural disasters and human activities. Therefore, to achieve the sustainable development of WH sites, it is very important to analyze the management status of WH sites. Based on this, the study extracts inspiration from Enhancing our Heritage Toolkit: Assessing management effectiveness of natural World Heritage sites. An assessment system of the management effectiveness (ME) of natural WH sites has been established, which has three dimensions (including management foundation, management measures, and management performances) and 21 indexes. The reliability and validity of the index system are tested using the exploratory factor analysis method, and the results show that the index system has good reliability and validity. Then principal component analysis and comprehensive assessment methods are used to analyze the ME of the Fanjingshan WH site. The results show that the management effectiveness of the Fanjingshan WH Site is relatively excellent, but it still faces challenges from tourism development and community participation.

Fine Arts, Analytical chemistry
DOAJ Open Access 2023
Basal debris of the NEEM ice core, Greenland: a window into sub-ice-sheet geology, basal ice processes and ice-sheet oscillations

Pierre-Henri Blard, Marie Protin, Jean-Louis Tison et al.

We present new data from the debris-rich basal ice layers of the NEEM ice core (NW Greenland). Using mineralogical observations, SEM imagery, geochemical data from silicates (meteoric 10Be, εNd, 87Sr/86Sr) and organic material (C/N, δ13C), we characterize the source material, succession of previous glaciations and deglaciations and the paleoecological conditions during ice-free episodes. Meteoric 10Be data and grain features indicate that the ice sheet interacted with paleosols and eroded fresh bedrock, leading to mixing in these debris-rich ice layers. Our analysis also identifies four successive stages in NW Greenland: (1) initial preglacial conditions, (2) glacial advance 1, (3) glacial retreat and interglacial conditions and (4) glacial advance 2 (current ice-sheet development). C/N and δ13C data suggest that deglacial environments favored the development of tundra and taiga ecosystems. These two successive glacial fluctuations observed at NEEM are consistent with those identified from the Camp Century core basal sediments over the last 3 Ma. Further inland, GRIP and GISP2 summit sites have remained glaciated more continuously than the western margin, with less intense ice-substratum interactions than those observed at NEEM.

Environmental sciences, Meteorology. Climatology
arXiv Open Access 2023
Imaging 3D Chemistry at 1 nm Resolution with Fused Multi-Modal Electron Tomography

Jonathan Schwartz, Zichao Wendy Di, Yi Jiang et al.

Measuring the three-dimensional (3D) distribution of chemistry in nanoscale matter is a longstanding challenge for metrological science. The inelastic scattering events required for 3D chemical imaging are too rare, requiring high beam exposure that destroys the specimen before an experiment completes. Even larger doses are required to achieve high resolution. Thus, chemical mapping in 3D has been unachievable except at lower resolution with the most radiation-hard materials. Here, high-resolution 3D chemical imaging is achieved near or below one nanometer resolution in a Au-Fe$_3$O$_4$ metamaterial, Co$_3$O$_4$ - Mn$_3$O$_4$ core-shell nanocrystals, and ZnS-Cu$_{0.64}$S$_{0.36}$ nanomaterial using fused multi-modal electron tomography. Multi-modal data fusion enables high-resolution chemical tomography often with 99\% less dose by linking information encoded within both elastic (HAADF) and inelastic (EDX / EELS) signals. Now sub-nanometer 3D resolution of chemistry is measurable for a broad class of geometrically and compositionally complex materials.

en physics.comp-ph, cond-mat.mtrl-sci
arXiv Open Access 2023
Topology of SmB6 revisited by means of topological quantum chemistry

Mikel Iraola, Iñigo Robredo, TItus Neupert et al.

The mixed-valence compound SmB6 with partially filled samarium 4f flat bands hybridizing with 5d conduction bands is a paramount example of a correlated topological heavy-fermion system. In this study we revisit the topology of SmB6 with the band theory paradigm and uncover previously overlooked aspects resulting from the formation of multiple topological gaps in the electronic structure. By invoking topological quantum chemistry (TQC) we provide a detailed classification of the strong and crystalline topological features that derive from the existence of such topological gaps. To corroborate this classification, we calculate Wilson loops and simulate the surface electronic structure using a minimal tight-binding model, allowing us to describe its surface states and confirm the crystalline topology. We finally discuss its implications for experiments.

en cond-mat.str-el

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