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Evaluation of pesticide acetamiprid on Candida parapsilosis biofilm using Raman spectroscopy 用拉曼光谱评价农药啶虫脒对副假丝酵母生物膜的作用
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2026-01-28 DOI: 10.1016/j.vibspec.2026.103893
Kursad Osman Ay , Bükay Yenice Gürsu , Betül Yılmaz Öztürk , İlknur Dağ
Acetamiprid is a widely used pesticide recommended for its relatively low toxicity; however, prolonged application may cause extensive environmental problems. Reports have highlighted its adverse effects on non-target organisms and its potential to alter soil microbial activity due to substantial environmental exposure. Moreover, pesticide residues may enter the human body through various routes, influencing the microbiota. Candida species, normally commensal on mucosal surfaces, can cause opportunistic infections under immunocompromised conditions. Among them, C. parapsilosis has emerged as one of the most frequently isolated yeast species in recent fungal infections, primarily due to its biofilm-forming capacity. In this study, the impact of acetamiprid on C. parapsilosis biofilm was assessed using Raman spectroscopy, a label-free technique with advantages such as high sensitivity, specificity, and the ability to quantitatively reveal biochemical changes in biofilm structures. Biofilms were developed on glass slides and subsequently treated with acetamiprid, while untreated biofilms served as controls. Raman spectral analysis demonstrated significant reductions in band intensities related to proteins, lipids, polysaccharides, and DNA in acetamiprid-treated samples compared to controls. These findings indicate that Raman spectroscopy can serve as a powerful approach to rapidly and effectively examine pesticide effects on biofilms and provide insights into potential antibiofilm strategies. Furthermore, the data raise the possibility of considering acetamiprid for novel antibacterial applications, combination therapies, and implications in food and agricultural safety. Nevertheless, in vitro findings should be supported with comprehensive toxicological studies to validate the broader impact of such applications.
扑热息痛是一种广泛使用的农药,因为它的毒性相对较低;然而,长期使用可能会造成广泛的环境问题。报告强调了它对非目标生物的不利影响,以及由于大量环境暴露而改变土壤微生物活动的潜力。此外,农药残留可能通过各种途径进入人体,影响微生物群。念珠菌通常在粘膜表面共生,在免疫功能低下的情况下可引起机会性感染。其中,C. parapsilosis已成为最近真菌感染中最常见的分离酵母菌种之一,主要是由于其生物膜形成能力。本研究采用拉曼光谱技术评估了啶虫脒对副枯草弧菌生物膜的影响。拉曼光谱技术是一种无标记技术,具有灵敏度高、特异性强、能够定量揭示生物膜结构的生化变化等优点。生物膜在玻片上显影,随后用啶虫脒处理,而未处理的生物膜作为对照。拉曼光谱分析显示,与对照组相比,乙酰氨脒处理的样品中蛋白质、脂质、多糖和DNA相关的波段强度显著降低。这些发现表明,拉曼光谱可以作为一种强大的方法,快速有效地检测农药对生物膜的影响,并为潜在的抗生物膜策略提供见解。此外,这些数据提出了考虑醋氨脒用于新型抗菌应用、联合治疗以及食品和农业安全影响的可能性。然而,体外研究结果应该得到全面毒理学研究的支持,以验证此类应用的更广泛影响。
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引用次数: 0
Infrared spectroscopy of binary nucleobase mixtures: Vibrational fingerprints of intermolecular interactions 二元核碱基混合物的红外光谱:分子间相互作用的振动指纹图谱
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2026-01-15 DOI: 10.1016/j.vibspec.2026.103885
Ana L.F. de Barros , Enio Frota da Silveira
Nitrogenous bases such as adenine, guanine, cytosine, and thymine are central to molecular biology, yet their intermolecular interactions in the solid state remain incompletely characterized. In this work, we present a systematic FTIR study of all six binary mixtures of canonical nucleobases under ambient solid-state conditions, comparing the experimental spectra of the mixtures with the arithmetic mean of their pure components. Significant non-linear spectral deviations are observed, including the appearance of new bands, shifts in peak position, changes in intensity, and modifications of band shape; pronounced effects are particularly noted in both the 1700–1500 cm⁻¹ and fingerprint (∼1500–600 cm⁻¹) regions. Representative interaction-induced wavenumber shifts on the order of 5–20 cm⁻¹ are observed for key vibrational modes associated with CO, CN, and ring deformation bands, depending on the specific nucleobase pairing. They provide direct spectroscopic evidence that intermolecular interactions, rather than simple additive behavior, govern the vibrational response of binary nucleobase assemblies. These effects indicate that hydrogen bonding, π–π stacking, and local environment perturbations strongly influence vibrational behavior when different base molecules coexist. Our analysis builds upon established solid-state spectroscopic assignments of individual nucleobases and previous investigations of non-irradiated binary systems, extending them through a systematic, comparative experimental approach. By mapping and cross-comparing all six binary combinations, this study demonstrates that each pairing generates a distinct non-linear vibrational fingerprint, reflecting base-specific intermolecular organization and supramolecular packing. Such results serve as a chemical/ biochemical baseline for understanding intermolecular interactions in nucleobase mixtures. Importantly, this baseline provides a robust reference for disentangling purely interaction-driven vibrational effects from radiation-induced chemical modifications in future studies. In this context, the present data set establishes a reference framework for future comparisons with irradiated systems, supporting investigations relevant to supramolecular chemistry, molecular recognition, and prebiotic chemistry. Moreover, the identification of interaction-sensitive infrared markers contributes to the interpretation of spectroscopic observations of complex organic matter in astrochemical and cosmic environments.
氮基如腺嘌呤、鸟嘌呤、胞嘧啶和胸腺嘧啶是分子生物学的核心,但它们在固体状态下的分子间相互作用尚未完全表征。在这项工作中,我们提出了一个系统的FTIR研究所有六种典型核碱基的二元混合物在环境固态条件下,比较了混合的实验光谱与它们的纯组分的算术平均值。观测到显著的非线性光谱偏差,包括新波段的出现、峰值位置的移动、强度的变化和波段形状的改变;在1700-1500 - 1500厘米( )和指纹(~ 1500-600 - 1厘米)区域的效果尤其明显。根据特定的核碱基配对,观察到与CO, CN和环变形带相关的关键振动模式的代表性相互作用引起的波数移位为5-20 cm⁻¹ 。他们提供了直接的光谱证据,证明分子间相互作用,而不是简单的加性行为,控制二元核碱基组合的振动响应。这些效应表明,当不同碱基分子共存时,氢键、π -π堆叠和局部环境扰动会强烈影响振动行为。我们的分析建立在已建立的单个核碱基的固态光谱分配和先前对非辐照双星系统的研究基础上,通过系统的比较实验方法将其扩展。通过对所有六种二元组合进行映射和交叉比较,该研究表明,每对组合都会产生独特的非线性振动指纹,反映碱基特异性分子间组织和超分子包装。这些结果可以作为理解核碱基混合物中分子间相互作用的化学/生化基线。重要的是,这一基线为在未来的研究中从辐射诱导的化学修饰中分离纯相互作用驱动的振动效应提供了一个可靠的参考。在这种情况下,目前的数据集为未来与辐照系统的比较建立了一个参考框架,支持与超分子化学、分子识别和益生元化学相关的研究。此外,相互作用敏感红外标记的识别有助于解释天体化学和宇宙环境中复杂有机物的光谱观测。
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引用次数: 0
ATR FTIR combined with PCA as a tool to determine metabolic changes in the vetch root nodules after treatment with a Nod-factor-based biofertilizer ATR FTIR联合PCA作为一种工具来确定紫薇根瘤在使用基于节点因子的生物肥料处理后的代谢变化
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2026-01-01 DOI: 10.1016/j.vibspec.2025.103884
Mikolaj Krysa , Dominika Kidaj , Iwona Komaniecka , Joanna Depciuch , Anna Sroka-Bartnicka
The common vetch (Vicia sativa) is a plant used as an animal forage and aftercrop. To address evolving agricultural demands, optimize nutrient use efficiency, and mitigate environmental impacts caused by conventional fertilizer use, there is a need for the development of new fertilizers for the common vetch. A promising candidates for such are specific lipochitooligosaccharides produced by rhizobia – which are called Nod factors. These signaling molecules trigger symbiotic processes and are considered to accelerate the growth of the vetch. However, the specific biochemical alterations or the developmental stage at which Nod-factor-based biofertilizers exerted their maximum activity within the root nodules remained unknown. This study therefore aimed to answer those questions. For this purpose, vetch was cultivated for 21 and 42 days with Nod-factor-based biofertilizer. The impact of the biofertilizer on the metabolites was afterward assessed using Attenuated Total Reflection Fourier Transform Infrared (ATR FTIR) spectroscopy combined with Principal Component Analysis (PCA). The findings revealed that 21-day biofertilizer-treated nodules exhibited increased protein and ester levels but decreased concentrations of carbohydrates and nucleic acids compared to control nodules. The 42-day nodules treated with biofertilizer displayed altered carbohydrate composition, higher lipid levels, and reduced concentrations of proteins and polyphenols. The impact of biofertilizer was however much higher in the 21-day root nodules than in the 42-day root nodules suggesting a higher impact of the biofertilizer on the earlier stages of development.
野豌豆(Vicia sativa)是一种用作动物饲料和后茬的植物。为了满足不断变化的农业需求,优化养分利用效率,减轻常规肥料使用对环境的影响,有必要开发用于普通野豌豆的新型肥料。一种有希望的候选物质是由根瘤菌产生的特定脂壳寡糖,称为Nod因子。这些信号分子触发共生过程,并被认为加速了紫薇的生长。然而,具体的生化变化或基于节点因子的生物肥料在根瘤中发挥最大活性的发育阶段仍不清楚。因此,这项研究旨在回答这些问题。为此,施用nod因子生物肥料培养紫薇21 d和42 d。随后,利用衰减全反射傅里叶变换红外光谱(ATR FTIR)结合主成分分析(PCA)来评估生物肥料对代谢物的影响。研究结果显示,与对照组相比,21天生物肥料处理的结节显示出蛋白质和酯水平的增加,但碳水化合物和核酸浓度的降低。施用生物肥料42天的根瘤表现出碳水化合物组成改变,脂质水平升高,蛋白质和多酚浓度降低。然而,生物肥料对21天根瘤的影响比42天根瘤的影响要大得多,这表明生物肥料对早期发育阶段的影响更大。
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引用次数: 0
Atomic force infrared microscopy studies of SO2 induced atmospheric corrosion of ZnAlMg- coated steel in humid air 湿空气中SO2诱导ZnAlMg涂层钢大气腐蚀的原子力红外显微镜研究
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-24 DOI: 10.1016/j.vibspec.2025.103883
D. Persson , A. Wärnheim , S. Sainis , N. Lebozec , D. Thierry
Atomic Force Infrared Microscopy (AFM-IR), also known as Photothermal Induced Resonance (PTIR), is a scanning probe spectroscopic technique that enables chemical characterization with submicron spatial resolution. This capability is especially valuable in corrosion science, where the chemical composition and phase distribution of metal alloy microstructures play a critical role in corrosion initiation, progression, and the formation of reaction products—key factors that determine long-term material performance. In this study, PTIR and infrared microspectroscopy were employed to investigate the influence of microstructure on corrosion product formation on ZnAlMg-coated steel exposed to SO₂-containing humid air. The analysis revealed that MgSO₄·7H₂O and MgSO₃·nH₂O predominantly form in eutectic regions. High-resolution PTIR measurements further showed preferential corrosion of microscopic MgZn₂ phases within the lamellar binary eutectic. This localized corrosion is attributed to micro-galvanic coupling, where MgZn₂ acts as the anodic site and Zn-rich phases serve as cathodic regions. These findings underscore the significant role of microstructural phase distribution in corrosion behavior and demonstrate the utility of PTIR for spatially resolved chemical analysis for complex metallic alloys.
原子力红外显微镜(AFM-IR),也称为光热诱导共振(PTIR),是一种扫描探针光谱技术,可以实现亚微米空间分辨率的化学表征。这种能力在腐蚀科学中特别有价值,金属合金微观组织的化学成分和相分布在腐蚀的开始、进展和反应产物的形成中起着关键作用,这些都是决定材料长期性能的关键因素。在本研究中,采用PTIR和红外显微光谱研究了暴露于含so2的潮湿空气中的znalmg涂层钢的微观结构对腐蚀产物形成的影响。分析表明,MgSO₄·7H₂O和MgSO₃·nH₂O主要在共晶区形成。高分辨率PTIR测量进一步表明,层状二元共晶中微观MgZn 2相优先腐蚀。这种局部腐蚀归因于微电偶联,其中mgzn2作为阳极,富锌相作为阴极。这些发现强调了微观组织相分布在腐蚀行为中的重要作用,并证明了PTIR在复杂金属合金的空间分辨化学分析中的实用性。
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引用次数: 0
Artificial neural networks combined with quotients to preprocess Raman Spectra from different setups 人工神经网络结合商数对不同装置的拉曼光谱进行预处理
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-23 DOI: 10.1016/j.vibspec.2025.103882
Joel Wahl , Dirce Pineda Vazquez , Elisabeth Klint , Jan Hillman , Johan Richter , Peter Milos , Karin Wårdell , Kerstin Ramser
Raman spectroscopy is widely used in chemistry, material science and in biomedical applications such as cancer detection. A Raman spectrum of tissue shows DNA, amino acids, lipids, and proteins simultaneously, which makes the evaluation of the spectral content both complete but also challenging. The impact of the technique can increase substantially by access to big databases, but variations in the setup, e.g. quantum efficiency of Raman detectors, transmission profiles and disturbances of optical filters and components, may hinder direct data comparison. We here introduce a step prior to preprocessing that calculates spectral quotients to address system-dependent multiplicative differences and system-inherent background noise, thereby enabling analysis of Raman spectral data from different setups. Pre-processing was performed using an artificial neural network (ANN) trained on synthetic data to deal with fluorescent background and noise. Validation by multivariate analysis of the spectral quotients combined with ANN was performed on randomized synthetic data and, as a proof of principle, on experimental data from brain tumor biopsies. The results demonstrated clustering and feature extraction that was not possible without the introduction of the quotients. Data exploration revealed that the method enabled spectral feature identification even for weak Raman signals that are not in resonance with the excitation wavelength. Note, some distortions persist due to data dependency and additive errors but a system independent clustering was achieved. ANN-based preprocessing combined with spectral quotients for combined evaluation of Raman spectroscopic data from multiple setups opens the possibility for more robust multivariate studies in biomedical and other applications.
拉曼光谱广泛应用于化学、材料科学和生物医学应用,如癌症检测。组织的拉曼光谱同时显示DNA、氨基酸、脂质和蛋白质,这使得光谱内容的评估既完整又具有挑战性。通过访问大型数据库,该技术的影响可以大大增加,但是设置的变化,例如拉曼探测器的量子效率,光学滤光片和组件的传输剖面和干扰,可能会阻碍直接数据比较。我们在这里介绍了预处理之前的一个步骤,即计算光谱商,以解决系统相关的乘法差异和系统固有的背景噪声,从而能够分析来自不同设置的拉曼光谱数据。采用人工神经网络(ANN)对合成数据进行预处理,处理荧光背景和噪声。在随机合成数据和脑肿瘤活检的实验数据上,通过谱商结合人工神经网络的多变量分析进行验证,作为原理证明。结果表明,如果没有引入商,聚类和特征提取是不可能的。数据探索表明,该方法甚至可以对与激发波长不共振的弱拉曼信号进行光谱特征识别。注意,由于数据依赖和附加误差,一些扭曲仍然存在,但实现了系统独立的聚类。基于神经网络的预处理与光谱商相结合,对来自多个装置的拉曼光谱数据进行综合评估,为生物医学和其他应用中的更强大的多元研究开辟了可能性。
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引用次数: 0
Model upgrading method based on domain-adversarial neural networks (DANN) for near-infrared spectroscopy analysis 基于域对抗神经网络的近红外光谱分析模型升级方法
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-19 DOI: 10.1016/j.vibspec.2025.103881
Yong Hao , Jingjing Peng , Xinyu Chen , Chuangfeng Huai
In near-infrared spectroscopy (NIRS) analysis, variations in component contents across different batches of samples cause changes in spectral characteristics, limiting the effectiveness of NIRS-based analysis models. Model Upgrade (MU) can address this by sharing the original model's knowledge with new batches, thereby reducing the time and material costs associated with remodelling. This study developed quantitative analysis models for mango dry matter content (DMC) and peach soluble solids content (SSC) using near-infrared (NIR) spectra collected at different seasons or maturation stages. A domain-adversarial training of neural networks (DANN) method was proposed to upgrade NIRS models for these fruits across various periods, overcoming limitations of traditional methods that require extensive calibration samples or linear corrections. Spectral preprocessing methods and the number of upgrade samples were optimized, and two recognized model upgrade methods including piecewise direct standardization (PDS) and slope/bias correction (SBC) were used for comparison with DANN. Results showed that preprocessing improved the NIR spectral quality for both fruits; DANN, using only 256 mango and 96 peach upgrade samples, simultaneously raised Rp to 0.983 (mango) and 0.916 (peach) while cutting RMSEP by 36.5 % (0.936–0.594) and 40.7 % (1.121–0.665), respectively, achieving the best cross-batch accuracy with < 50 % of the reference samples previously required. The proposed DANN method aligns feature distributions between domains through adversarial training, demonstrates high accuracy with fewer upgrade samples, and can further simplify the model construction issues related to numerous batches, large quantities, and long-time spans.
在近红外光谱(NIRS)分析中,不同批次样品中成分含量的变化会导致光谱特征的变化,从而限制了基于NIRS的分析模型的有效性。模型升级(MU)可以通过与新批次共享原始模型的知识来解决这个问题,从而减少与重构相关的时间和材料成本。本研究利用不同季节或成熟期采集的芒果干物质含量(DMC)和桃子可溶性固形物含量(SSC)近红外光谱,建立了芒果干物质含量(DMC)和桃子可溶性固形物含量(SSC)定量分析模型。提出了一种领域对抗神经网络训练(DANN)方法,克服了传统方法需要大量校准样本或线性校正的局限性,对这些水果的近红外光谱模型进行了不同时期的升级。对光谱预处理方法和升级样本数量进行优化,并采用分段直接标准化(PDS)和斜率/偏差校正(SBC)两种识别模型升级方法与DANN进行比较。结果表明,预处理提高了两种水果的近红外光谱质量;DANN仅使用256个芒果和96个桃子升级样本,同时将Rp提高到0.983(芒果)和0.916(桃子),同时将RMSEP分别降低36.5% %(0.936-0.594)和40.7 %(1.122 - 0.665),达到了最佳的跨批精度,参考样本的准确度为<; 50 %。提出的DANN方法通过对抗性训练对域间特征分布进行对齐,以较少的升级样本实现了较高的准确率,进一步简化了多批次、大批量、长跨度的模型构建问题。
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引用次数: 0
Rapid diagnosis of alveolar echinococcosis: Serum shifted excitation Raman difference spectroscopy combined with machine learning algorithms 肺泡包虫病的快速诊断:血清移位激发拉曼差分光谱结合机器学习算法
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-18 DOI: 10.1016/j.vibspec.2025.103880
Xiangxiang Zheng , Haoran Chen , Liang Xu , Guohua Wu , Hui Zhao , Renyong Lin , Guodong Lü
Alveolar echinococcosis (AE) is a life-threatening parasitic disease for which early and accurate diagnosis is essential to improve clinical outcomes. Here, we present a rapid, non-invasive AE screening strategy that integrates shifted excitation Raman difference spectroscopy (SERDS) with machine learning. SERDS employs dual-wavelength excitation and differential signal prbormalocessing to effectively suppress fluorescence background, markedly enhancing the signal-to-noise ratio of serum Raman spectra. Serum samples from AE patients and normal controls were processed into three spectral datasets, and classification was performed using Principal Component Analysis–Linear Discriminant Analysis (PCA-LDA) and Support Vector Machine (SVM) algorithms. Both methods achieved high diagnostic performance on Difference and Reconstructed Spectra, with SVM reaching Area Under the Receiver Operating Characteristic Curve (AUC) of 0.978 and 0.972, respectively. Notably, SVM maintained robust accuracy (AUC = 0.967) on Baseline-corrected Spectra, outperforming PCA-LDA (AUC = 0.855, p < 0.05). Compared with conventional Raman spectroscopy (RS) and surface-enhanced Raman spectroscopy (SERS), SERDS achieved comparable accuracy and showed reduced fluorescence interference and operational simplicity under our acquisition conditions. These findings demonstrate that SERDS-based machine learning provides a robust and practical platform for rapid AE diagnosis, with strong potential for deployment in resource-limited, high-prevalence settings.
肺泡包虫病(AE)是一种危及生命的寄生虫病,早期准确诊断对改善临床结果至关重要。在这里,我们提出了一种快速、无创的声发射筛查策略,该策略将移位激发拉曼差分光谱(SERDS)与机器学习相结合。SERDS采用双波长激发和差分信号预处理,有效抑制荧光背景,显著提高血清拉曼光谱的信噪比。将AE患者和正常人的血清样本处理成3个光谱数据集,采用主成分分析-线性判别分析(PCA-LDA)和支持向量机(SVM)算法进行分类。两种方法在差分光谱和重构光谱上均具有较高的诊断性能,支持向量机(SVM)达到的AUC分别为0.978和0.972。值得注意的是,SVM在基线校正光谱上保持了稳健的精度(AUC = 0.967),优于PCA-LDA (AUC = 0.855, p <; 0.05)。与传统拉曼光谱(RS)和表面增强拉曼光谱(SERS)相比,在我们的采集条件下,SERDS具有相当的准确性,并且具有较少的荧光干扰和操作简单性。这些发现表明,基于serds的机器学习为AE的快速诊断提供了一个强大而实用的平台,在资源有限、高患病率的环境中具有很大的应用潜力。
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引用次数: 0
Study on liquid core optical fiber enhanced Raman scattering and micro detecting liquid-phase joint synovial fluid 液芯光纤增强拉曼散射及液相关节滑液微检测研究
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-10 DOI: 10.1016/j.vibspec.2025.103879
Jinjin Wu , Jiachun Dong , Shuang Xiong , Linwei Shang , Huijie Wang , Jianhua Yin
The low concentration and weak Raman activity of synovial fluid (SF) make it difficult to be detected in the liquid-phase by conventional Raman spectroscopy. Therefore, liquid-core optical fiber enhanced Raman scattering (LCOF-ERS, LERS) was introduced to detect liquid-phase SF since its obvious scattering enhancement. This study reveals that when the LCOF material (refraction index, RI) and length are determined to collect LERS spectra of ethanol solution, the LERS performance increases with decreasing both the objective lens magnification and the LCOF inner diameter (ID). It reaches optimum at 4 × objective and 200μm ID, which was set for LERS measurement of SF. It’s found that the SNR of the LERS (4 ×/200-ID) spectra of the liquid-phase SF is 15.3 times of the conventional Raman spectra, simultaneously avoiding the spectral distortion and molecular configuration change caused by the phase change of SF. Moreover, the enhancement factor of LERS increases from 6.5 to 25.6 by diluting 10 times with water, confirming that LERS is highly feasible and worth expecting for the practical detection of micro-SF with low-RI. The significant enhancements for LERS in intensity and Signal to Noise Ratio (SNR) are very helpful to facilitate the micro clinical detection, disease diagnosis and scientific research of SF and other bodily fluids in liquid.
滑液的低浓度和弱拉曼活性使得常规拉曼光谱难以在液相中检测到滑液。因此,由于液芯光纤增强拉曼散射(LCOF-ERS, LERS)具有明显的散射增强作用,因此引入了液芯光纤增强拉曼散射(LCOF-ERS)来检测液相SF。本研究表明,当确定LCOF材料(折射率,RI)和长度时,随着物镜倍率和LCOF内径(ID)的减小,LERS的性能增加。在4 × 物镜和200μm的孔径下达到最佳,该孔径为光谱线测量孔径。发现液相SF的LERS(4 ×/200-ID)光谱的信噪比是常规拉曼光谱的15.3倍,同时避免了SF相变引起的光谱畸变和分子构型改变。此外,经10倍水稀释后,LERS的增强因子从6.5增加到25.6,证实了LERS在低ri微sf的实际检测中是高度可行的,值得期待。LERS在强度和信噪比(SNR)方面的显著增强,对SF等体液在液体中的微观临床检测、疾病诊断和科学研究非常有帮助。
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引用次数: 0
Multivariable prediction of concentration and temperature pressure from absorption spectra using B-LSTM-transformer model 基于b - lstm变压器模型的吸收光谱多变量浓度和温度压力预测
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-11-29 DOI: 10.1016/j.vibspec.2025.103876
Hongda Chen
Direct absorption spectroscopy is extensively utilized in combustion diagnostics, offering valuable assistance in industrial production and aerospace applications. However, current approaches for processing substantial volumes of overlapped spectra encounter challenges related to slow processing speeds and inadequate precision. This research introduces a time series prediction model that integrates a Transformer self-attention mechanism with Long Short-Term Memory networks for spectroscopy and thermodynamic diagnostics, as well as spectral prediction in absorption spectroscopy. The proposed model proficiently adeptly captures spectral characteristics, including concentration, temperature, and pressure, from intricate unknown spectra. The model was verified in TDLAS. The prediction standard deviation for simulated spectra is less than 0.1, while the relative error for actual spectra is less than 1 %. Future advancements may involve the integration of spectral denoising and analysis techniques, along with few-shot learning methods, validation and optimization of the use of broadband spectrometers, to further optimize combustion gas detection solutions in industrial and aerospace domains.
直接吸收光谱法广泛应用于燃烧诊断,为工业生产和航空航天应用提供了宝贵的帮助。然而,目前处理大量重叠光谱的方法遇到了处理速度慢和精度不足的挑战。本文介绍了一种时间序列预测模型,该模型集成了变压器自关注机制和长短期记忆网络,用于光谱学和热力学诊断,以及吸收光谱学中的光谱预测。该模型能够从复杂的未知光谱中熟练地捕获光谱特征,包括浓度、温度和压力。在TDLAS中对模型进行了验证。模拟光谱的预测标准差小于0.1,实际光谱的相对误差小于1 %。未来的进展可能涉及光谱去噪和分析技术的集成,以及少量学习方法,验证和优化宽带光谱仪的使用,以进一步优化工业和航空航天领域的燃烧气体检测解决方案。
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引用次数: 0
Can we use visible-near infrared and mid infrared spectroscopy as a tool for wetland soil identification? 我们能否利用可见-近红外和中红外光谱作为湿地土壤识别的工具?
IF 3.1 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-11-29 DOI: 10.1016/j.vibspec.2025.103875
Caleb R. Whatley , Nuwan K. Wijewardane , Chamika A. Silva , Mary Love Tagert , Raju Bheemanahalli , Prem Parajuli
The wetland delineation process is primarily based on the visual recognition of anaerobic soil indicators by trained individuals, and is a complex and subjective task that is prone to error. Therefore, an objective alternative is needed to identify wetland soil; however, no such method currently exists that is rapid and easy to deploy. Accordingly, the objective was to evaluate soil spectroscopic classification approach as a rapid, deployable alternative by testing its feasibility to differentiate wetland from non-wetland soils. This study used visible-near infrared and mid-infrared (MIR) ranges for this task. A total of 440 wetland and non-wetland soils were sampled across Mississippi followed by obtaining visible/near-infrared and MIR spectra under both fresh and dried conditions. Support Vector Classification (SVC) and Random Forest (RF) methods were then used to classify spectra based on wetland/non-wetland status with a 75 %/25 % calibration and validation split. This split was repeated for 50 iterations to obtain randomized calibration and validation sets for model calibration and achieve average model performance. The average classification accuracy across all models was ∼91 %, with the highest accuracy of 99.6 % achieved on MIR spectra. The accuracy, precision, and recall scores showed similar performances between SVC and RF ranging their values from ∼80 % - 100 %. This study showed the reliability and ease of wetland determinations using spectroscopy as an objective and rapid wetland recognition method, while reducing the need for an expert for determination.
湿地圈定过程主要基于训练有素的人员对厌氧土壤指标的视觉识别,这是一项复杂而主观的任务,容易出错。因此,需要一种客观的替代方法来识别湿地土壤;然而,目前还不存在这种快速且易于部署的方法。因此,我们的目标是通过测试土壤光谱分类方法区分湿地和非湿地土壤的可行性,来评估土壤光谱分类方法作为一种快速、可部署的替代方法。这项研究使用了可见-近红外和中红外(MIR)范围来完成这项任务。在美国密西西比州共采集了440个湿地和非湿地土壤样本,获得了新鲜和干燥条件下的可见光/近红外光谱和MIR光谱。然后使用支持向量分类(SVC)和随机森林(RF)方法对基于湿地/非湿地状态的光谱进行分类,校准和验证分割率为75% %/25 %。此分割重复50次迭代,以获得用于模型校准的随机校准和验证集,并获得平均模型性能。所有模型的平均分类准确率为~ 91 %,MIR光谱的最高准确率为99.6 %。准确度、精密度和召回率得分在SVC和RF之间表现出相似的性能,其值范围为~ 80 % - 100 %。本研究表明,光谱法作为一种客观、快速的湿地识别方法,具有可靠性和易用性,同时减少了对专家的测定需求。
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Vibrational Spectroscopy
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