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Heart disease detection using an acceleration-deceleration curve-based neural network with consumer-grade smartwatch data. 利用消费级智能手表数据,使用基于加速-减速曲线的神经网络检测心脏病。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39927
Arman Naseri, David M J Tax, Marcel Reinders, Ivo van der Bilt

Cardiovascular disease (CVD) is the most important cause of morbidity and mortality worldwide. Early detection, prevention or even prediction is of pivotal importance to reduce the burden of cardiovascular disease and its associated costs. Low cost, consumer-grade smartwatches have the potential to revolutionize cardiovascular medicine by enabling continuous monitoring of heart rate and activity. When combined with machine learning(ML), the resulting large amounts of time series data hold the potential of detection, or exclusion of CVD. However, analyzing such large datasets is challenging due to the sparse presence of informative segments. Efficient selection of these segments is essential for developing predictive models for clinical deployment. The objective of this paper was to investigate the potential of an acceleration-deceleration curvebased ML model as a novel clinical indicator for the detection of cardiovascular diseases. We used data from the ME-TIME study; 42 participants from which 21 have a cardiovascular disease and 21 are health controls. Data from each subject was normalized to decrease inter-subject variability. A neural network model aggregated predictions per week. We showed that per-subject normalization by the peak value of curves during inactivity, aggregation of model predictions over a week, and using a contrastive loss, resulted in a predictive model with 99 % ± 3 % specificity and 40 % ± 49 % sensitivity on the development set, and 100 % specificity with 67 % ± 47 % sensitivity on the test set. Acceleration-deceleration curves are effective patterns for ruling out the presence of cardiovascular disease, but caution must be taken to properly pre-process the curves and carefully choosing a model that reduces the variability in the extracted curves.

心血管疾病(CVD)是全球最重要的发病和死亡原因。早期检测、预防甚至预测对减轻心血管疾病负担及其相关费用至关重要。低成本、消费级的智能手表通过实现对心率和活动的连续监测,有可能彻底改变心血管医学。当与机器学习(ML)相结合时,由此产生的大量时间序列数据有望检测或排除心血管疾病。然而,由于信息片段稀少,分析此类大型数据集具有挑战性。有效选择这些片段对于开发用于临床应用的预测模型至关重要。本文旨在研究基于加速-减速曲线的 ML 模型作为检测心血管疾病的新型临床指标的潜力。我们使用的数据来自 ME-TIME 研究;42 名参与者中有 21 人患有心血管疾病,21 人是健康对照组。我们对每个受试者的数据进行了归一化处理,以减少受试者之间的差异。神经网络模型汇总了每周的预测结果。我们的研究表明,根据不活动时曲线的峰值对每个受试者进行归一化处理,将模型预测结果汇总一周,并使用对比损失,最终得出的预测模型在开发集上的特异性为 99 % ± 3 %,灵敏度为 40 % ± 49 %;在测试集上的特异性为 100 %,灵敏度为 67 % ± 47 %。加速-减速曲线是排除心血管疾病的有效模式,但必须小心谨慎地对曲线进行适当的预处理,并仔细选择能减少提取曲线变异性的模型。
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引用次数: 0
An improved Kepler optimization algorithm for module parameter identification supporting PV power estimation. 支持光伏功率估算的模块参数识别的改进型开普勒优化算法。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39902
Ghareeb Moustafa, Hashim Alnami, Ahmed R Ginidi, Abdullah M Shaheen

Identification of photovoltaic (PV) module characteristics in solar systems is a vital task, nowadays, for optimal PV power estimation. In this paper, this challenge task has been studied using a novel advanced Kepler optimization algorithm (KOA). The standard version of KOA is adopted and assessed for getting the nine parameters of the PV triple diode model (3DM) considering three different practical PV modules. Kepler's principles of planetary motion are used by KOA to forecast the location and velocity of planets at any particular moment. However, the success rate of the KOA is not compatible, and its efficiency needs to be enhanced. As a result, an Improved KOA (IKOA) is created by incorporating an advanced mechanism of Local Escaping Operator (LEO), resulting in improved process of searching with evading local optima. This mechanism means that the exploitation approach will activate with around half of the solutions for every iteration starting at the initial phase of the iteration journey. The suggested IKOA besides the standard KOA are developed for predicting PV parameters for three distinct PV modules which are Photowatt PWP201, R.T.C France and STM6-40/36. The results corresponding to the latest algorithms are also compared with the proposed IKOA about different published works. The simulation findings reveal that the suggested IKOA exhibits notable average improvement rates for the three modules of 62.27 %, 55.1 %, and 32.12 %, respectively. Furthermore, the suggested IKOA asserts significant superiority and robustness over previously reported results.

如今,识别太阳能系统中的光伏(PV)模块特性是优化光伏功率估算的一项重要任务。本文使用一种新颖先进的开普勒优化算法(KOA)对这一挑战任务进行了研究。本文采用了标准版 KOA,并对其进行了评估,以获得光伏三二极管模型(3DM)的九个参数,并考虑了三种不同的实用光伏模块。KOA 利用开普勒行星运动原理预测行星在任何特定时刻的位置和速度。然而,KOA 的成功率并不理想,其效率有待提高。因此,我们创建了改进的 KOA(IKOA),它采用了先进的 "局部逃逸操作器"(LEO)机制,从而改进了搜索过程,避开了局部最优。这种机制意味着,从迭代历程的初始阶段开始,每次迭代中都会有大约一半的解决方案会被利用方法激活。除标准 KOA 外,建议的 IKOA 还用于预测三种不同光伏组件的光伏参数,即 Photowatt PWP201、R.T.C France 和 STM6-40/36。最新算法的结果也与建议的 IKOA 进行了比较。模拟结果显示,建议的 IKOA 对三个模块的平均改进率分别为 62.27%、55.1% 和 32.12%。此外,建议的 IKOA 比以前报告的结果具有显著的优越性和鲁棒性。
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引用次数: 0
Comfort advantages demonstrated with a novel soft contact lens: A randomized clinical trial. 新型软性隐形眼镜的舒适优势:随机临床试验
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39995
John R Buch, Patricia Martin, Jie Xu

Purpose: To compare comfort outcomes between a novel daily disposable contact lens - designed to maximize comfort - and an established control. The hypothesis was that the test lens would be superior to the control for four key comfort questionnaire items: end-of-day comfort, all-day comfort, visual comfort while driving at night, and reduction of ocular fatigue from digital device use.

Methods: This randomized, controlled, subject-masked, parallel-arm study enrolled young (18-39 years), healthy, myopic, contact lens wearers with an up-to-date prescription at 19 investigational sites in the United States. Subjects wore either the test (ACUVUE® OASYS MAX 1-Day, senofilcon A) or control (Dailies Total1®, delefilcon A) lens for 2 weeks of bilateral, daily disposable wear before completing comfort questionnaire items, each of which had 5 or 6 response options. For each item, the odds ratio for positive (top-two-box) responses was estimated from a binomial generalized linear mixed model. A gatekeeping approach combined with the truncated Hochberg procedure was used for multiplicity adjustment.

Results: Of 344 enrolled subjects, 342 subjects were randomized and dispensed lenses, with 171 subjects per lens group. Among the 342 subjects, 68.4% were female, 83.6% were White, and the average age was 29.7 (±5.53) years. The test lens was statistically superior to the control for all four comfort questions: odds ratios (test vs. control) were 2.01 (95% CI: 1.25, 3.22) for end-of-day comfort, 2.17 (alpha-adjusted CI: 1.30, 3.64) for all-day comfort, 2.00 (alpha-adjusted CI: 1.18, 3.41) for reducing ocular fatigue from digital device use, and 1.77 (95% CI: 1.04, 3.02) for comfortable vision while driving at night.

Conclusion: The test lens demonstrated statistically superior physical and visual comfort, as measured by the four comfort endpoints, compared to the control. The test lens had significantly greater odds of favorable responses for all comfort items compared to the control.

目的:比较一种新型日抛隐形眼镜(旨在最大限度地提高舒适度)和一种成熟的对照镜片的舒适度结果。假设测试镜片在以下四个关键的舒适度问卷项目上优于对照镜片:日终舒适度、全天舒适度、夜间驾驶时的视觉舒适度,以及减少因使用数字设备造成的眼部疲劳:这项随机对照、受试者掩蔽、平行臂研究在美国的 19 个调查点招募了年轻(18-39 岁)、健康、近视、有最新处方的隐形眼镜佩戴者。受试者佩戴测试镜片(ACUVUE® OASYS MAX 1-Day,senofilcon A)或对照镜片(Dailies Total1®,delefilcon A)进行为期两周的双侧每日抛型佩戴,然后完成舒适度问卷调查,每个项目有 5 或 6 个回答选项。对于每个项目,都通过二叉广义线性混合模型估算出正面回答(前两格)的几率比。采用把关法结合截断霍奇伯格程序进行多重性调整:在 344 名注册受试者中,342 名受试者被随机分配了镜片,每个镜片组有 171 名受试者。在 342 名受试者中,68.4% 为女性,83.6% 为白人,平均年龄为 29.7 (±5.53) 岁。在所有四个舒适度问题上,测试镜片在统计学上都优于对照镜片:日终舒适度的几率比(测试镜片 vs. 对照镜片)为 2.01(95% CI:1.25, 3.22),全天舒适度为 2.17(经阿尔法调整的 CI:1.30, 3.64),减少因使用数字设备造成的眼部疲劳的几率比为 2.00(经阿尔法调整的 CI:1.18, 3.41),夜间驾驶视力舒适度为 1.77(95% CI:1.04, 3.02):与对照组相比,测试镜片在四项舒适度终点指标上都表现出了更高的物理和视觉舒适度。与对照组相比,测试镜片在所有舒适度项目上的良好反应几率明显更高。
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引用次数: 0
Evaluating a German learning disorders platform using the RE-AIM framework. 使用 RE-AIM 框架评估德国学习障碍平台。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39968
Lior Weinreich, Gido Metz, Björn Witzel, Olga Hermansson, Paula Dümig, Gerd Schulte-Körne, Kristina Moll

In recent years, online platforms have made educational, medical, and other professional content easily accessible, but research evaluating such platforms is still scarce. The purpose of the current study is to evaluate LONDI, a German learning disorders platform. The platform offers scientifically based information for different user groups, and an algorithm-based help system that professionals can use to facilitate diagnosing and planning interventions. The evaluation is focused on the user group of learning therapists using the platform and its help system. It is theoretically grounded on the RE-AIM framework and assesses four of its dimensions: Reach, Adoption, Implementation and Maintenance. Results from an online questionnaire (N = 496) showed that the platform reaches a large proportion of learning therapists. Another online questionnaire (N = 150) revealed that most users say they would adopt the help system, and this is predicted by its pragmatic qualities. Data from the Matomo web analytics software (N = 8,459 online visits) displayed diverse patterns in the platform's implementation. Future research is needed to further examine their meaning in the context of health-related education. Web analytics also revealed that usage patterns are not maintained. Rather, there is an increase in the number of users and in smartphone usage over time, coinciding with a decrease in the average time spent on the platform. Consequently, future efforts will be dedicated to optimizing smartphone compatibility. This study is the first to utilize the RE-AIM framework with web analytics, paving the way for further theory-grounded platform evaluations.

近年来,在线平台使教育、医疗和其他专业内容变得易于获取,但对此类平台进行评估的研究仍然很少。本研究旨在对德国学习障碍平台 LONDI 进行评估。该平台为不同的用户群体提供基于科学的信息,并提供基于算法的帮助系统,专业人士可利用该系统促进诊断和规划干预措施。评估的重点是使用该平台及其帮助系统的学习治疗师用户群。它以 RE-AIM 框架为理论基础,对其四个方面进行评估:覆盖、采用、实施和维护。一份在线问卷(N = 496)的结果显示,该平台覆盖了很大一部分学习治疗师。另一份在线调查问卷(N = 150)显示,大多数用户表示他们会采用该帮助系统,而这是由其实用性所预测的。Matomo 网络分析软件的数据(N = 8,459 次在线访问)显示了平台实施的不同模式。未来的研究需要进一步探讨这些模式在健康相关教育中的意义。网络分析还显示,使用模式并没有保持不变。相反,随着时间的推移,用户数量和智能手机的使用量都在增加,而平台的平均使用时间却在减少。因此,今后将致力于优化智能手机的兼容性。本研究首次将 RE-AIM 框架与网络分析相结合,为进一步开展以理论为基础的平台评估铺平了道路。
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引用次数: 0
Unconscious goal pursuit strengthens voluntary force during sustained maximal effort via enhanced motor system state. 无意识的目标追求可通过增强运动系统状态来加强持续最大努力时的自主力量。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39762
Yudai Takarada, Daichi Nozaki

Maximal voluntary force is known to be enhanced by shouting during sustained maximal voluntary contraction (MVC) via the enhancement of motor cortical excitability. However, whether excitatory input to the primary motor cortex from areas other than the motor-related cortical area induces muscular force-enhancing effects on the exertion of sustained maximal force remains unclear. Therefore, by examining motor evoked potentials to transcranial magnetic stimulation during sustained MVC and assessing handgrip force, the present study aimed to investigate the effects of subliminal goal-priming with motivational rewards on the state of the motor system. The findings revealed that when combined with rewards in the form of a consciously visible positive stimulus, barely visible priming of an action concept increased the maximal voluntary force and reduced the silent period (i.e., reduced motor cortical inhibition). To our knowledge, this is the first study to report a link between the muscular force of subliminal reward-goal priming during MVC and the enhancement of motor system activity through subliminal reward-goal priming operating on the motor system, possibly through the potentiation of activity of the reward-linked dopaminergic system.

众所周知,在持续的最大自主收缩(MVC)过程中,喊叫可通过增强运动皮层的兴奋性来增强最大自主力量。然而,运动相关皮层区以外的其他区域对初级运动皮层的兴奋性输入是否会对持续最大用力产生肌肉力量增强效应仍不清楚。因此,本研究旨在通过检测持续 MVC 期间经颅磁刺激的运动诱发电位和评估手握力,研究潜意识目标激励与动机奖励对运动系统状态的影响。研究结果表明,当与有意识可见的积极刺激形式的奖励相结合时,几乎不可见的动作概念启动会增加最大自主力量并减少沉默期(即减少运动皮层抑制)。据我们所知,这是第一项报告在 MVC 过程中潜意识奖赏目标引物的肌肉力量与通过潜意识奖赏目标引物作用于运动系统从而增强运动系统活动之间存在联系的研究,可能是通过增强与奖赏相关的多巴胺能系统的活动来实现的。
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引用次数: 0
Impact of thermal treatment on halloysite nanotubes: A combined experimental-computational approach. 热处理对霍洛石纳米管的影响:实验与计算相结合的方法
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39952
Ahmed Abotaleb, Ivan Gladich, Kamal Mroue, Nada Abounahia, Alaa Alkhateeb, Abdulaziz Al-Shammari, Yongfeng Tong, Dema Al-Masri, Alessandro Sinopoli

Halloysite nanotubes (HNTs) are naturally occurring aluminosilicate minerals, known for their unique tubular structure, which have garnered significant interest for a wide range of applications. This study explores the morphological changes of HNTs when subjected to thermal treatment ranging from 25 °C to 1100 °C using a combination of experimental characterization techniques and molecular dynamics simulations. Techniques such as solid-state NMR (SSNMR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET) surface area measurements, and Fourier Transform Infrared Spectroscopy (FT-IR) were employed to analyse the structural evolution. The results reveal two major transitions: the first occurring between 400 and 500 °C, corresponding to the release of intercalated water and partial distortion of the HNT structure, and the second occurring between 900 and 1000 °C, marked by the collapse of the tubular structure and the exposure of alumina on the surface. These findings provide significant insights into the thermal stability of HNTs, informing future applications, especially in high-temperature environments.

霍洛石纳米管(HNTs)是一种天然存在的铝硅酸盐矿物,以其独特的管状结构而闻名,其广泛的应用引起了人们的极大兴趣。本研究采用实验表征技术和分子动力学模拟相结合的方法,探讨了 HNTs 在经受 25 °C 至 1100 °C 热处理后的形态变化。我们采用了固态核磁共振 (SSNMR)、X 射线衍射 (XRD)、X 射线光电子能谱 (XPS)、布鲁诺-艾美特-泰勒 (BET) 表面积测量和傅立叶变换红外光谱 (FT-IR) 等技术来分析结构的演变。结果发现了两个主要的转变:第一个转变发生在 400 至 500 ℃ 之间,与夹层水的释放和 HNT 结构的部分变形相对应;第二个转变发生在 900 至 1000 ℃ 之间,以管状结构的崩溃和表面氧化铝的暴露为标志。这些发现为了解 HNT 的热稳定性提供了重要依据,为未来的应用,尤其是在高温环境中的应用提供了参考。
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引用次数: 0
Intellectual property protection intensity and regional technological innovation structure: Based on the perspective of economic complexity theory. 知识产权保护强度与地区技术创新结构:基于经济复杂性理论的视角。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39964
Qingfeng Luo, Xi Zhao

Exploring the intrinsic link between the intensity of intellectual property protection and the optimization of regional technological innovation structure from the perspective of economic complexity theory. Using panel data and employing the dual fixed effects estimation method, we empirically examine the impact of intellectual property protection strength on innovation factors, the innovation environment, and innovation output. Our study finds that intellectual property protection has a positive incentive effect on knowledge acquisition, knowledge creation, the innovation environment, and substantive innovation, while it inhibits non-substantive innovation. Strong intellectual property protection effectively promotes the optimization of innovation factors, the innovation environment, and innovation output structures, thereby driving the optimization of the regional technological innovation structure. In terms of impact magnitude, the order from high to low is: knowledge creation, substantive innovation, innovation environment, knowledge acquisition, and non-substantive innovation. The "optimal intensity" of intellectual property protection significantly promotes the optimization of the regional technological innovation structure, whereas excessively strong or weak intellectual property protection hinders this optimization. Implementing a strategy of innovation-driven development requires further reform and improvement of the national intellectual property protection system to establish the optimal intensity of protection and promote the optimization of the regional technological innovation structure.

从经济复杂性理论的角度探讨知识产权保护强度与区域技术创新结构优化之间的内在联系。我们利用面板数据,采用双重固定效应估计方法,实证检验了知识产权保护强度对创新要素、创新环境和创新产出的影响。研究发现,知识产权保护对知识获取、知识创造、创新环境和实质性创新具有正向激励作用,而对非实质性创新具有抑制作用。强有力的知识产权保护能有效促进创新要素、创新环境和创新产出结构的优化,从而推动区域技术创新结构的优化。从影响程度来看,从高到低依次为:知识创造、实质性创新、创新环境、知识获取、非实质性创新。知识产权保护的 "最佳强度 "对区域技术创新结构的优化具有显著的促进作用,而过强或过弱的知识产权保护则会阻碍这种优化。实施创新驱动发展战略,需要进一步改革和完善国家知识产权保护制度,建立最优的保护强度,促进区域技术创新结构的优化。
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引用次数: 0
Assessing the impacts of climate change on high mountain land-based livelihoods: An empirical investigation in District Nagar, Gilgit-Baltistan, Pakistan. 评估气候变化对高山上以土地为基础的生计的影响:巴基斯坦吉尔吉特-巴尔蒂斯坦纳加尔地区的实证调查。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39877
Iftikhar Ali, Ashfaq Ahmad Shah, Bader Alhafi Alotaibi, Amjad Ali

Land-based livelihoods in Pakistan's high mountain regions are highly vulnerable to climate change due to the complex interactions between people and their natural environment. This study uses a mixed-method approach to explore how climate change affects land-based livelihoods in the high mountain Nagar District, Pakistan. Data were collected using a structured household survey of 430 randomly selected farmers, supplemented by focus group discussions and key informant interviews. The findings reveal that 87.7 % of farmers have observed negative impacts of climate change, such as increased crop diseases, reduced water for irrigation, and lower crop yields. Bivariate results indicate that factors related to farming practices, such as farming experience and cropping zones, significantly influence farmers' perceptions of impacts. The study emphasizes the urgent need for targeted government intervention and agricultural planning to boost the resilience of farmers in Nagar District. It calls for improved irrigation, crop disease management, and support tailored to high-mountain farming practices. The research highlights the importance of developing adaptation strategies to protect vulnerable farming communities from climate change impacts and supports the need for effective autonomous adaptation measures. This research contributes to a better understanding of climate change impacts on high-mountain agriculture and emphasizes the need to safeguard vulnerable farming communities.

由于人与自然环境之间复杂的相互作用,巴基斯坦高山地区以土地为基础的生计极易受到气候变化的影响。本研究采用混合方法探讨气候变化如何影响巴基斯坦纳加尔高山区以土地为基础的生计。通过对随机抽取的 430 名农民进行结构化家庭调查,并辅以焦点小组讨论和关键信息提供者访谈收集数据。调查结果显示,87.7% 的农民观察到了气候变化的负面影响,如作物病害增加、灌溉用水减少、作物产量降低等。双变量结果表明,与耕作方法有关的因素,如耕作经验和种植区域,对农民对影响的看法有很大影响。研究强调,迫切需要政府进行有针对性的干预和农业规划,以提高纳加尔地区农民的抗灾能力。研究呼吁改善灌溉、作物疾病管理以及针对高山耕作方式的支持。研究强调了制定适应战略以保护脆弱的农业社区免受气候变化影响的重要性,并支持采取有效的自主适应措施的必要性。这项研究有助于更好地了解气候变化对高山农业的影响,并强调了保护脆弱农业社区的必要性。
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引用次数: 0
Generalized H 2 observer for road profile estimation in the automotive suspension system. 用于汽车悬架系统路面轮廓估计的广义 H 2 观察器。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-30 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39928
Thanh-Phong Pham

This study develops a generalized H 2 observer to estimate the road profile in the semi-active automotive suspension system. The dynamics of the quarter-car model are represented in the descriptor nonlinear parameter-varying system framework, with the road profile as a system's state that is of arbitrary dynamics. Then, a road profile estimation method is designed by using a generalized H 2 observer, which utilizes the onboard accelerometers as the observer's input. The adverse impact of measurement noises on the accuracy of estimation results is alleviated via the generalized H 2 framework. The proposed observer is designed by solving an LMI-based constrained optimization problem. Frequency domain analysis and time domain simulations illustrate the efficiency of the proposed strategy.

本研究开发了一种广义 H 2 观察器,用于估计半主动汽车悬架系统中的路面轮廓。四分之一汽车模型的动力学在描述符非线性参数变化系统框架中表示,路面轮廓作为系统的状态,具有任意的动力学特性。然后,使用广义 H 2 观察器设计了一种路面轮廓估计方法,该方法利用车载加速度计作为观察器的输入。通过广义 H 2 框架,测量噪声对估计结果准确性的不利影响得以缓解。所提出的观测器是通过解决基于 LMI 的约束优化问题而设计的。频域分析和时域仿真说明了拟议策略的效率。
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引用次数: 0
Thermal decomposition and atmospheric pressure chemical ionization of alanine using ion mobility spectrometry and computational study. 利用离子迁移谱对丙氨酸进行热分解和常压化学电离以及计算研究。
IF 3.4 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-10-29 eCollection Date: 2024-11-15 DOI: 10.1016/j.heliyon.2024.e39942
Manijeh Tozihi, Hamed Bahrami, Masoumeh Garmabdashti

This study investigates the impact of thermal decomposition on the ion mobility spectrum of L-alanine using ion mobility spectrometry (IMS) and computational methods. By employing a post-injection delay system, we examined the evolution of ion peaks corresponding to thermal decomposition products and their interaction with protonated alanine. Experimental results revealed that the observed ion mobility spectra predominantly feature protonated isomers and adduct ions. Computational analysis using Density Functional Theory (DFT) predicted the thermodynamically favored structures and stabilities of these products. Findings indicate that protonation at the nitrogen site in alanine is more stable than at the oxygen site, and observed peaks correspond to protonated isomers and adducts formed with ammonium ions. Further investigations showed that thermal decomposition of alanine generates ammonia, contributing to the formation of new adduct ions. This research provides new insights into the behavior of amino acids under thermal conditions with implications for analytical chemistry and biochemistry.

本研究利用离子迁移谱法(IMS)和计算方法研究了热分解对 L-丙氨酸离子迁移谱的影响。通过采用后注入延迟系统,我们考察了热分解产物对应的离子峰的演变及其与质子化丙氨酸的相互作用。实验结果表明,观察到的离子迁移率光谱主要以质子化异构体和加成离子为特征。利用密度泛函理论(DFT)进行的计算分析预测了这些产物的热力学结构和稳定性。研究结果表明,丙氨酸氮位点的质子化比氧位点的质子化更稳定,观察到的峰值对应于质子化异构体和与铵离子形成的加合物。进一步的研究表明,丙氨酸的热分解会产生氨,从而形成新的加合物离子。这项研究为氨基酸在热条件下的行为提供了新的见解,对分析化学和生物化学具有重要意义。
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