bluuebunny/crossref_metadata_2025_split huggingface dataset:
Crystallographic Deciphering of Spontaneous Self‐Assembly of Achiral Calciphores to Chiral Complexes
Authors: Jiao Xingzhi , Huang Wei , Wang Anqi , Wu Banghao , Kang Qianjin , Luo Xiaoxia , Bai Linquan , Deng Zixin 
Published: November 2022

AbstractThiapyricins (TPC‐A/B, 1 and 2), which are new metallophore scaffolds exhibiting selective divalent cation binding property, were produced in response to metal‐deprived conditions by Saccharothrix sp. TRM_47004 isolated from the Lop Nor Salt Lake. TPCs represent a thiazolyl‐pyridine skeleton of a calcium‐binding natural product, calciphore, owing to the selectivity to calcium ions among diverse metal ions. The thiapyricins exhibited notable co‐crystalline characteristics of the apo‐ and holo‐forms with racemic enantiomers comprising a pair of space isomers in a Δ/Λ‐form. Therefore, we postulated a mechanism for the four‐hierarchical self‐assembly of achiral natural products into chiral complexes. Furthermore, their metal‐chelating trait aided the adaptation of the host during metal starvation by increasing the production of TPCs. This study presents a structural paradigm of a new calciphore, provides insight into the mechanism of natural product assembly, and highlights the causality between the production of the metallophore and metallic habitats.
Homogeneous Dearomative Hydrogenation with a Co/P4N2 Catalyst: A Nucleophilic Approach
Authors: Zhang Shaoke , Zhou Rong , Duan Ya‐Nan , Zhou Yang , Zhang Xumu , Wen Jialin 
Published: November 2022

AbstractArene hydrogenation is the most straightforward method to prepare carbo‐ and heterocycles. However, the high resonance energy prevents aromatic substrates from hydrogenation. Herein the homogeneous, nucleophilic hydrogenation of less electron‐rich arenes and heteroarenes is reported. The Co(P4N2)H species that has been demonstrated to be a strong hydride donor could deliver a hydride ion to the cyano (hetero)arene substrates. Deuterium labeling experiments supported a Michael‐type reaction pathway. Theoretical analyses have been conducted to investigate the hydricity of the catalytically active CoH species and the electrophilicity of the arene substrates. An outlook for the synthesis of more challenging substituted benzenes was proposed based on the in silico modification of the CoH species.
Direct Coupling of Methane and Carbon Dioxide on Tantalum Cluster Cations
Authors: Lengyel Jozef , Levin Nikita , Ončák Milan , Jakob Konstantin , Tschurl Martin , Heiz Ueli 
Published: November 2022

AbstractUnderstanding molecular‐scale reaction mechanisms is crucial for the design of modern catalysts with industrial prospect. Through joint experimental and computational studies, we investigate the direct coupling reaction of CH4 and CO2, two abundant greenhouse gases, mediated by Ta1,4+ ions to form larger oxygenated hydrocarbons. Coherent with proposed elementary steps, we expose products of CH4 dehydrogenation [Ta1,4CH2]+ to CO2 in a ring electrode ion trap. Product analysis and reaction kinetics indicate a predisposition of the tetramers for C−O coupling with a conversion to products of CH2O, whereas atomic cations enable C−C coupling yielding CH2CO. Selected experimental findings are supported by thermodynamic computations, connecting structure, electronic properties, and catalyst function. Moreover, the study of bare Ta1,4+ compounds indicates that methane dehydrogenation is a significant initial step in the direct coupling reaction, enabling new, yet unknown reaction pathways.
Multi‐block gated recurrent unit network‐based fault diagnosis method for multivariate nonlinear process
Authors: Tang Quanqin , Shi Hongbo , Tan Shuai , Song Bing , Tao Yang 
Published: November 2022

AbstractThe increasing complexity of industrial processes brings new challenges to fault diagnosis tasks, and different types of faults have higher and higher requirements on the performance of fault classification models. This paper proposes a novel multivariate nonlinear temporal‐related fault diagnosis method based on gated recurrent units (GRUs). First, to improve the performance of the model in local information extraction and global integration, high dimensional variables are divided into multiple sub‐blocks according to the structure of chemical process units, and a new block normalization method is proposed to improve the performance of local feature extraction. Second, aiming at the slow drifting faults, the GRU network is adopted inside the sub‐block to extract local sparse and nonlinear temporal features. By combining the variance features of variables after block normalization, the performance of the model on multiplicative faults will improve. Finally, aiming at the complex correlation between variables, a new recurrent matrix method is proposed to extract the time transform information inside each variable to improve the comprehensive performance of the model. Through a multi‐level feature integration strategy, the model can be trained in parallel to improve the training speed. The proposed method shows good performance in the Tennessee Eastman process, and the extracted multi‐class features allow the model to be trained end‐to‐end and simultaneously diagnose multiple types of faults.
State evaluation of copper flotation process based on transfer learning and a layered and blocked framework
Authors: Wang Zhiqiang , Peng Fangting , Li Qiang , He Dakuo 
Published: November 2022

AbstractState evaluation is vital to ensure the process operating optimality for copper flotation processes. Specifically, the froth image is the comprehensive embodiment of raw ore properties and process operations, which is one of the key factors to realize condition recognition and state evaluation. Firstly, a feature mosaic technique‐based neural network framework is proposed. The input image features are extracted from the different network structures, which can achieve higher precision in condition recognition and state evaluation than a single neural network framework. Then, an improved deep convolutional generative adversarial networks (DCGAN) model based on feature matching and maximize mean discrepancy (MMD) distance is investigated so that the froth images with high similarity, integrity, and balance to the original images can be generated. Therefore, the problem of small image sets and the lack of labelled images for some sub‐processes can be solved. Finally, a layered and blocked state evaluation model is constructed based on the improved DCGAN model and transfer learning (TL) so that the state evaluation of the copper flotation process with multiple sub‐processes, long process, and small image sets of some sub‐processes is solved. The effectiveness of the proposed method is verified through a series of data experiments on a copper flotation industrial process.
Biogenic hydroxyapatite synthesis by Bacillus subtilis: An efficient passivator for the reduction of cadmium contamination in agricultural soil
Authors: Zhong Xinling , Hu Wenyou , Hu Xiaojun , Wang Huifeng , Liu Fuwen , Yang Yilin 
Published: November 2022

AbstractCadmium (Cd) can cause various diseases and threaten human health through its accumulation in crops. In this study, Bacillus subtilis was used to prepare biogenic hydroxyapatite (B‐HAP), and chemical hydroxyapatite (C‐HAP) without microorganisms was produced as the control. The abilities of B‐HAP and C‐HAP to adsorb Cd in aqueous solutions and passivate the migration of Cd in actual soil were analyzed. In the adsorption experiments, the Cd concentration in the solutions decreased by 94.8% and 95.8% when 0.20 mmol of B‐HAP and C‐HAP were added. In the incubation experiment, the soil pH increased from 7.08 to 7.30 and from 7.08 to 7.43 when 0.021% of B‐HAP and C‐HAP were added. B‐HAP had little disturbance to the soil pH value. The results showed that Cd in the mobilizable state, at 0.021% B‐HAP and C‐HAP, respectively, decreased by 38.6% and 36.8% in the actual soil samples. The structure and morphology of B‐HAP were characterized using various techniques, which indicated that the adsorption mode of B‐HAP would change with time from ion exchange to specific adsorption. Therefore, B‐HAP can be used as an effective passivator for Cd removal from agricultural soil. The concentrations of Olsen‐P decreased by 35% when 0.021% B‐HAP was added after 104 days. This study provides insights into the development of novel passivators that benefit soil health and green development and has reference significance for the eco‐friendly regulation of low‐concentration‐Cd–contaminated agricultural soil.
Discovery of Potent Inhibitors of Cyclin‐Dependent Kinases 7 and 9: Design, Synthesis, Structure‐Activity Relationship Analysis and Biological Evaluation
Authors: Chen Renjie , Hassankhani Ramin , Long Yi , Basnet Sunita K. C. , Teo Theodosia , Yang Yuchao , Mekonnen Laychiluh , Yu Mingfeng , Wang Shudong 
Published: November 2022

AbstractCyclin‐dependent kinases (CDKs) 7 and 9 are deregulated in various types of human cancer and are thus viewed as therapeutic targets. Accordingly, small‐molecule inhibitors of both CDKs are highly sought‐after. Capitalising on our previous discovery of CDKI‐73, a potent CDK9 inhibitor, medicinal chemistry optimisation was pursued. A number of N‐pyridinylpyrimidin‐2‐amines were rationally designed, chemically synthesised and biologically assessed. Among them, N‐(6‐(4‐cyclopentylpiperazin‐1‐yl)pyridin‐3‐yl)‐4‐(imidazo[1,2‐a]pyrimidin‐3‐yl)pyrimidin‐2‐amine was found to be one of the most potent inhibitors of CDKs 7 and 9 as well as the most effective anti‐proliferative agent towards multiple human cancer cell lines. The cellular mode of action of this compound was investigated in MV4‐11 acute myeloid leukaemia cells, revealing that the compound dampened the kinase activity of cellular CDKs 7 and 9, arrested the cell cycle at sub‐G1 phase and induced apoptosis.
Deep learning radiomics of ultrasonography for comprehensively predicting tumor and axillary lymph node status after neoadjuvant chemotherapy in breast cancer patients: A multicenter study
Authors: Gu Jionghui , Tong Tong , Xu Dong , Cheng Fang , Fang Chengyu , He Chang , Wang Jing , Wang Baohua , Yang Xin , Wang Kun , Tian Jie , Jiang Tian'an 
Published: November 2022

AbatractBackgroundNeoadjuvant chemotherapy (NAC) can downstage tumors and axillary lymph nodes in breast cancer (BC) patients. However, tumors and axillary response to NAC are not parallel and vary among patients. This study aims to explore the feasibility of deep learning radiomics nomogram (DLRN) for independently predicting the status of tumors and lymph node metastasis (LNM) after NAC.MethodsIn total, 484 BC patients who completed NAC from two hospitals (H1: 297 patients in the training cohort and 99 patients in the validation cohort; H2: 88 patients in the test cohort) were retrospectively enrolled. The authors developed two deep learning radiomics (DLR) models for personalized prediction of the tumor pathologic complete response (PCR) to NAC (DLR‐PCR) and the LNM status (DLR‐LNM) after NAC based on pre‐NAC and after‐NAC ultrasonography images. Furthermore, they proposed two DLRNs (DLRN‐PCR and DLRN‐LNM) for two different tasks based on the clinical characteristics and DLR scores, which were generated from both DLR‐PCR and DLR‐LNM.ResultsIn the validation and test cohorts, DLRN‐PCR exhibited areas under the receiver operating characteristic curves (AUCs) of 0.903 and 0.896 with sensitivities of 91.2% and 75.0%, respectively. DLRN‐LNM achieved AUCs of 0.853 and 0.863, specificities of 82.0% and 81.8%, and negative predictive values of 81.3% and 87.2% in the validation and test cohorts, respectively. The two DLRN models achieved satisfactory predictive performance based on different BC subtypes.ConclusionsThe proposed DLRN models have the potential to accurately predict the tumor PCR and LNM status after NAC.Plain language summary

In this study, we proposed two deep learning radiomics nomogram models based on pre‐neoadjuvant chemotherapy (NAC) and preoperative ultrasonography images for independently predicting the status of tumor and axillary lymph node (ALN) after NAC.

A more comprehensive assessment of the patient's condition after NAC can be achieved by predicting the status of the tumor and ALN separately.

Our model can potentially provide a noninvasive and personalized method to offer decision support for organ preservation and avoidance of excessive surgery.
Surgical salvage of human papillomavirus–positive oropharyngeal cancer: Secondary analysis of a randomized controlled trial
Authors: Quan Daniel L. , Grauer Jordan S. , Sunkara Pranit R. , Cramer John D. 
Published: November 2022

AbstractBackgroundSurvival outcomes are generally better for human papillomavirus–associated oropharyngeal squamous cell carcinoma (HPV+ OPSCC) than other forms of head and neck cancer. However, less is known about oncologic outcomes, late adverse events, and gastrostomy tube dependence associated with salvage surgery after the failure of definitive chemoradiation in patients with HPV+ OPSCC.MethodsA secondary analysis of the Radiation Therapy Oncology Group 1016 randomized trial, which compared radiotherapy plus cetuximab to radiotherapy plus cisplatin in patients with HPV+ OPSCC, was performed. The oncologic and adverse event outcomes for patients who underwent salvage surgery were examined.ResultsAmong the 805 patients who were assigned to treatment and were eligible for analysis, 198 developed treatment failure. Salvage surgery was required for 61 patients (7.6%), with 33 patients undergoing salvage surgery after locoregional failure (LRF) and 28 patients undergoing salvage neck dissection within the 20 weeks after treatment. Patients with LRF who underwent salvage surgery experienced improved overall survival in comparison with patients with LRF who did not undergo surgery (45% vs. 17% at 5 years after treatment; hazard ratio, 0.41; 95% confidence interval [CI], 0.23–0.74). Surgical salvage after LRF was associated with similar frequencies of late grade 3/4 dysphagia in comparison with LRF without surgery (24% [95% CI, 13%–41%] vs. 20% [95% CI, 12%–32%]; p = .64) and with similar gastrostomy tube dependence at 2 years (29% [95% CI, 15%–49%] vs. 13% [95% CI, 5%–28%]; p = .12).ConclusionsSalvage surgery in patients with HPV+ OPSCC is associated with favorable survival and adverse event outcomes.
Boosting Electroreduction of CO2 to Tunable Syngas by Using a Pd‐Based Trimetallic Alloy
Authors: Yang Shuai , Zhan Peng , Si Zhihao , Li Guozhen , Chu Mengen , Liu Chang , Lu Lu , Qin Peiyong 
Published: November 2022

AbstractElectrochemical reduction of CO2 to produce syngas is an ideal way to alleviate energy crisis and excessive CO2 emissions. The doping of additional elements to the Pd‐based material to form alloy is expected to result in catalyst with high activity, wide CO/H2 ratio and excellent stability for production on different platform chemicals. Here, Cu and Co species in the trimetallic alloy are targeted to solve the problems of Pd, the electronic structure and the synergistic interaction of alloy have a major effect on the reaction pathway. The obtained PdCuCo can achieve high Faradaic efficiency of CO (87.5% at −1.16 V vs RHE) and has a wide range of tunable CO/H2 ratio (from 0.44 to 7). In different downstream application scenarios, PdCuCo can provide high current densities for syngas preparation (44.4 mA cm−2 for Fischer‐Tropsch synthesis, 54.1 mA cm−2 for aldehyde production and 75.8 mA cm−2 for methanol production).
Knowledge regarding breast cancer among Congolese women in Kinshasa, Democratic Republic of the Congo
Authors: Sulu Stanislas Maseb'a Mwang , Mukuku Olivier , Sulu Arnold Maseb Sul , Massamba Bienvenu Lebwaze , Mashinda Désiré Kulimba , Tshimpi Antoine Wola 
Published: November 2022

AbstractIntroductionBreast cancer is the most frequent type of cancer in women and is characterized by late clinical signs in developing countries, including the Democratic Republic of the Congo. One of the main reasons of death from breast cancer is lack of awareness and screening, which has led to late diagnosis (at an advanced stage). This study aims to measure women's knowledge regarding breast cancer in Kinshasa, in the Democratic Republic of the Congo.Materials and MethodsA cross‐sectional study of 489 women aged 20–65 years was conducted. Data was collected using a predesigned, tested, self‐administered questionnaire. The questionnaire included specific sections to test the participants' knowledge related to breast cancer and its screening, and practices related to breast self‐examination (BSE). Bivariate and multivariate analyzes were used.ResultsOur results indicated that 22.09% of the participants had good breast cancer knowledge and 77.91% had poor breast cancer knowledge. Overall, 322 (65.85%) participants recognized that BSE is a valuable method for early screening of BSE. In total, 136 (27.81%) respondents had learned to do the BSE and 216 (44.17%) had reported doing it. Two hundred and ninety‐two (59.71%) respondents mentioned that any woman was at risk for breast cancer and 357 (71.78%) mentioned that it was possible to prevent breast cancer. Determinants of an adequate level of knowledge were higher/university educational level (adjusted odds ratio = 2.70; 95% confidence interval: 1.27–5.73; p = .010) and having previously been screened for breast cancer (adjusted odds ratio = 2.31; 95% confidence interval: 1.40–3.83; p = .001).ConclusionThe majority (77.91%) of women have demonstrated poor knowledge of signs/symptoms, risk factors, and screening methods of breast cancer. Additional efforts should be made through women's healthcare workers to raise knowledge of breast cancer screening.
Effects of Food and Multiple‐dose Administration on the Pharmacokinetic Properties of HR20033, a Sustained‐release Formulation of Henagliflozin and Metformin for the Treatment of Diabetes, in Healthy Chinese Volunteers
Authors: Liu Yueyue , Huyan Xiaoyuan , Zhang Qian , Qing Huiling , Zhang Qing , Wang Xihan , Li Yijing , Liu Zeyuan , Hu Wei 
Published: November 2022

AbstractHenagliflozin proline and metformin hydrochloride sustained‐release tablets (HR20033) are a fixed‐dose combination of the novel, highly selective, and effective sodium‐glucose cotransporter‐2 inhibitor henagliflozin, with a metformin sustained‐release layer for the treatment of type 2 diabetes mellitus in conjunction with dietary control and exercise. The aims of this study were to investigate the effect of a high‐fat diet on the pharmacokinetics of henagliflozin and metformin after a single administration of HR20033 and the effect of repeated oral administration of HR20033 on their pharmacokinetics in healthy volunteers. The food‐effect clinical study involved 18 healthy subjects randomized to receive either HR20033 in the fasted condition followed by HR20033 in the fed condition or the reverse schedule, with the two doses separated by a washout period of at least 7 days. The multiple‐dose clinical study was conducted on 10 healthy subjects. In the food‐effect study, compared with those in the fasted condition, the area under the blood concentration curve (AUC) and peak concentration (Cmax) of henagliflozin decreased by 12.64% and 40.89%, respectively, while the AUC of metformin increased by 31.13% and Cmax decreased by 7.09% in the fed state. There was no significant accumulation of HR20033 in the body after multiple oral doses. No serious adverse event was observed in either of the two clinical studies. Food did not have a clinically meaningful effect on the absorption of HR20033.
Theoretical Simulations of Kinetic Isotope Effects on Decarboxylation of 3‐Carboxybenzisoxazole
Authors: Xu Yuqing , Wong Kin‐Yiu , Wang Meishan 
Published: November 2022

AbstractKinetic isotope effect values on the decarboxylation of 3‐carboxybenzisoxazole have been computed using the second‐order Kleinert's variational perturbation theory in the framework of Feynman's path integrals along with the potential energy surface obtained at the MP2/6‐31+G(d) level. Good agreement with the experimental data was obtained, demonstrating that this novel computational approach for computing KIE values of organic reaction is a viable alternative to the traditional method employing the Bigeleisen equation and harmonic vibrational frequencies. Compared with the experimental measurements, consideration of anharmonicity and tunneling effects can significantly improve the calculated KIE values, reducing the root‐mean‐square deviation from 1.19 % for traditional method to 0.20 % for path‐integral method.
Composite Mesoporous Silica Nanoparticles with Dual‐color Afterglow for Cross‐correlation‐based Living Cell Imaging
Authors: Sun Mingqi , Meng Jiaqi , Bao Weier , Liu Ming , Li Xiaojuan , Wang Zicheng , Ma Zhecheng , Wang Xuefei , Tian Zhiyuan 
Published: November 2022

AbstractRoom temperature phosphorescence (RTP) materials are characterized with emission after removing the excitation source. Such long‐lived emission feature possesses great potential in biological fluorescence imaging because it enables a way regarding temporal dimension for separating the interference of autofluorescence and common noises typically encountered in conventional fluorescence imaging. Herein, we constructed a new type of mesoporous silica nanoparticles (MSNs)‐based composite nanoparticles (NPs) with dual‐color long‐lived emission, namely millisecond‐level green phosphorescence and sub‐millisecond‐level delayed red fluorescence by encapsulating a typical RTP dye and Rhodamine dye in the cavities of the MSNs with the former acting as energy donor (D) while the latter as acceptor (A). Benefiting from the close D‐A proximity, energy match between the donor and the acceptor and the optimized D/A ratio in the composite NPs, efficient triplet‐to‐singlet Förster resonance energy transfer (TS‐FRET) in the NPs occurred upon exciting the donor, which enabled dual‐color long‐lived emission. The preliminary results of dual‐color correlation imaging of live cells based on such emission feature unequivocally verified the unique ability of such NPs for distinguishing the false positive generated by common emitters with single‐color emission feature.
Visible‐Light Driven Z‐Scheme Water Splitting over NiS/CdS/PtOx/WO3 through Modulating Redox Mediator Environments
Authors: Wang Xue , Zhuo Zhenzhen , Shen Cheng , Cai Mengdie , Li Da , Liu Kai , Cao Siyu , Wei Yuxue , Xue Zhaoming , Sun Song 
Published: November 2022

AbstractVisible‐light‐driven Z‐scheme photocatalytic systems are very appealing for achieving efficient overall water splitting. However, developing the Z‐scheme using long wavelength responsive sulfides as H2‐evolving photocatalysts remains challenging. Herein, the construction of Z‐scheme photocatalytic systems for overall solar water splitting is described using CdS and WO3 as H2‐evolving and O2‐evolving photocatalysts, respectively, in the presence of a shuttle redox mediator. The stoichiometric water splitting into H2 and O2 under the solar‐simulated irradiation was determined through optimization of cocatalyst, shuttle redox mediator, and pH conditions. The activity attenuation during the long‐term reaction was mainly attributed to the backward reaction which can be alleviated by filling the system with moderate argon. This work provides a new photocatalysts combination for the Z‐scheme overall water splitting, further reflecting the importance of modulation of redox mediator environments.