q value and parent energy optimization using a low-voltage ionization approach increases resolution in linear ion trap mass spectrometry

In this work, the isolation step in the linear ion trap was performed using different “q values” conditions at a low collision-induced dissociation (CID) energy leading to the parent ion resolution improvements, reasonably due to better ion energy distribution. According to the results, we obtained a greater resolution and mass accuracy operating in both traditional electrospray and low voltage ionization near the q value = 0.778 and with a CID energy of 10%. This effect was evaluated with low-molecular-mass compounds (skatole and arginine). The proposed optimization yielded a superior instrument performance without adding technological complexity to mass spectrometry analyses.     

Histone deacetylase (HDAC) inhibitor curcumin upregulates mitochondrial uncoupling protein1 (UCP1) and mitochondrial function in brown adipocytes,in-silico study and screening natural drug library

Mitochondrial dysfunction has been associated with diverse pathological conditions globally. Specifically, in adipose tissues, mitochondrial dysfunction is the primary cause of obesity and obesity-related illnesses. An existing drugs such as atorvastatin and other lipid-lowering drugs demonstrated adverse effects and initiated other diseases. Thus, we need to explore new methods to prevent and treat obesity. In this study, we used the cell screening method to identify several natural compounds that increase adipocyte UCP1 gene expression. The identified drug Curcumin was evaluated in cell models and the In-silico model. We found curcumin is an active compound of turmeric belonging to Zingiberaceae (ginger family), which activates the Nrf2 mechanism. Curcumin potentially endorses the expression of UCP1 in the brown adipocyte in vitro cellular model. Curcumin plays an important role that modulating mitochondrial function and improving mitochondrial DNA quantification, ATP production, and cell viability. We have established an efficient in vitro cell experiment system to study the metabolic regulation of UCP1. The in-silico model revealed curcumin-UCP1 interaction. Curcumin, via enhancing mitochondrial activity, could be a helpful therapeutic molecule against metabolic disorders or obesity-related diseases. Curcumin will be the subject of more research in both human and murine models, which will provide novel therapeutic pathways for the treatment of metabolic illnesses by modulating the control of mitochondrial function.     

PCB酸性蚀刻液中缓蚀剂对厚铜线路制作的影响

以2-巯基苯并噻唑(2-MBT)、 苯并三氮唑(BTA)和苯氧基乙醇(MSDS)作为缓蚀剂, 研究了其加入在酸性蚀刻液后对PCB厚铜线路的缓蚀效果。通过接触角测试、电化学测试和蚀刻因子得出缓蚀状态,并结合扫描电子显微镜观察铜表面形貌。通过分子动力学计算和量子化学模拟分析缓蚀剂在铜表面的吸附机理。结果表明,2-MBT + MSDS与BTA + MSDS的分子结构可有效地平行吸附在铜表面,且吸附能高于单一缓蚀剂。加入了2-MBT + MSDS的蚀刻液,对厚度约为33 μm铜线路进行刻蚀,铜线路的蚀刻因子提高到6.59,可有效应用于PCB厚铜线路制作。     

Generalized Fourth-Order Decompositions of Imaginary Time Path Integral: Implications of the Harmonic Oscillator

The imaginary time path integral formalism offers a powerful numerical tool for simulating thermodynamic properties of realistic systems. We show that, when second-order and fourth-order decompositions are employed, they share a remarkable unified analytic form for the partition function of the harmonic oscillator. We are then able to obtain the expression of the thermodynamic property and the leading error terms as well. In order to obtain reasonably optimal values of the free parameters in the generalized symmetric fourth-order decomposition scheme, we eliminate the leading error terms to achieve the accuracy of desired order for the thermodynamic property of the harmonic system. Such a strategy leads to an efficient fourth-order decomposition that produces third-order accurate thermodynamic properties for general systems.     

Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions

Recently, more attention have been paid on the construction of dipole moment functions (DMF) using theoretical methods. However, the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do. In this letter, using Ar...He as an example, we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods. We especially focused on the basis set dependency in this scenario, i.e., the convergence of DMF with the sizes of basis sets, basis set superposition error, and mid-bond functions. We also tested the explicitly correlated method, which converges with smaller basis sets than the conventional methods do. This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.     

Effects of Coverage,Water, and Defects on Catechol/TiO2 Interface

Catechol adsorbed on TiO₂ is one of the simplest models to explore the relevant properties of dye-sensitized solar cells. However, the effects of water and defects on the electronic levels and the excitonic properties of the catechol/TiO₂ interface have been rarely explored. Here, we investigate four catechol/TiO₂ interfaces aiming to study the influence of coverage, water, and defects on the electronic levels and the excitonic properties of the catechol/TiO₂ interface through the first-principles many-body Green's function theory. We find that the adsorption of catechol on the rutile (110) surface increases the energies of both the TiO₂ valence band maximum and conduction band minimum by approximately 0.7 eV. The increasing coverage and the presence of water can reduce the optical absorption of charge-transfer excitons with maximum oscillator strength. Regarding the reduced hydroxylated TiO₂ substrate, the conduction band minimum decreases greatly, resulting in a sub-bandgap of 2.51 eV. The exciton distributions in the four investigated interfaces can spread across several unit cells, especially for the hydroxylated TiO₂ substrate. Although the hydroxylated TiO₂ substrate leads to a lower open-circuit voltage, it may increase the separation between photogenerated electrons and holes and may therefore be beneficial for improving the photovoltaic efficiency by controlling its concentration. Our results may provide guidance for the design of highly efficient solar cells in future.     

磁共振扩散加权成像联合血清AFP对小肝癌临床诊断及疗效评估的价值

将194例小肝癌患者纳入小肝癌组,185例肝细胞结节患者纳入结节组,所有患者均行MRI扩散加权成像(DWI-MRI),评估患者在DWI-MRI上的形态学表现及ADC值,检测患者血清AFP水平,比较不同检测方法诊断小肝癌的准确度、灵敏度、特异度。结果显示,应用DWI-MRI联合血清AFP诊断小肝癌的特异度、灵敏度和准确度均显著高于单独应用DWI-MRI,或血清AFP(P<0.05)。表明DWI-MRI联合血清AFP对小肝癌的诊断价值显著,可为病情评估提供切实可行的参考。     

MRI参数对腰椎间盘突出症患者椎间盘退变程度的评估价值及与JOA、VAS评分相关性

选择腰椎间盘突出症(LDH)患者60例,分为轻度退变组、中度退变组、重度退变组。患者均行MRI检查,比较3组的MRI参数,包括髓核(NP)区、纤维环(AF)区T2值。检测比较发现,3组LDH患者NP区、AF区T2值间存在明显差异,且与腰椎功能评分(JOA)呈正相关,与腰部疼痛评分(VAS)呈负相关(P<0.05)。NP区、AF区T2值联合鉴别轻中度、中重度椎间盘退变程度的AUC大于各指标单一鉴别,具有较高评估效能。因此,MRI参数评估LDH患者椎间盘退变程度方面具有良好价值,可为临床明确患者病情提供重要参考。     

MRI相关定量参数在肩峰下撞击综合征诊断中的价值及与肩关节功能、治疗效果的关系

为分析MRI相关定量参数对肩峰下撞击综合征(SIS)的诊断价值,本研究将56例SIS患者设为SIS组,同期56例健康体检者设为对照组,对比了两组对象的一般资料、肩关节功能评分(Constant评分)及MRI相关定量参数水平,探讨了MRI定量参数与Constant评分、SIS发病相关影响因素、治疗效果的关系及对SIS的诊断价值。结果显示SIS组Constant评分、最短肩肱间距低于对照组,肩峰指数、肩锁关节骨赘高度高于对照组,且SIS组治疗有效患者肩峰指数、肩锁关节骨赘高度低于无效患者,最短肩肱间距高于无效患者(P<0.05);SIS患者肩峰指数、肩锁关节骨赘高度与Constant评分呈负相关,而最短肩肱间距与其呈正相关(P<0.05);各MRI相关定量参数均为SIS发病的重要影响因素(P<0.05)。应用各MRI相关定量参数联合诊断SIS特异度为87.50%,敏感度为80.36%。由此可知MRI相关定量参数对SIS诊断价值较高,且与肩关节功能和治疗效果有关。     

CT检查参数对腰椎管狭窄症的诊断价值及与疗效、腰椎功能改善的相关性分析

选取我院60例腰椎管狭窄症(LSS)患者作为研究组,同期健康者60例作为对照组,探究CT检查参数对LSS的诊断价值及与疗效、腰椎功能改善的相关性。结果显示,研究组椎管面积、硬膜囊面积、椎管矢径、椎管横径、侧隐窝矢径、侧隐窝角小于对照组(P<0.05);CT各参数联合诊断LSS的AUC值大于任一参数单独诊断;疗效优良患者术后3个月椎管面积、硬膜囊面积、椎管矢径、侧隐窝矢径、侧隐窝角大于治疗前及非优良患者(P<0.05);经偏相关性分析发现,CT检查参数与疗效显著相关(P<0.05)。说明LSS疗效、腰椎功能改善情况与椎管面积、硬膜囊面积、椎管矢径等关系密切,CT检查对指导临床完善手术方案有重要意义。