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Merging Partial Least Squares & Raman spectroscopy to quantify oxidative stability in biodiesel 合并偏最小二乘和拉曼光谱量化生物柴油的氧化稳定性
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-19 DOI: 10.1016/j.vibspec.2025.103797
Maycom Cezar Valeriano , Antonio Morais Neto , Natalia Lima dos Santos , Antonio Carlos Ferreira Batista , Mónica Benicia Mamián-López
As biodiesel is becoming more important as an alternative and cleaner biofuel in the energy transition, methodologies for monitoring its quality are necessary to guarantee the integrity of engines. One of the most relevant parameters in the quality control routine is oxidative stability, a characteristic related to the effect of oxygen in biodiesel at room temperature during storage. Quantifying the degree of oxidation in biodiesel is essential as undesirable products, such as sediments, polymers, or short-chain fatty acids, can be formed, significantly modifying its biofuel properties. In this work, for the first time, a rapid and non-destructive methodology based on Raman spectroscopy assisted by Partial Least Squares (PLS) regression was developed to quantify the oxidative stability of soy biodiesel by calibrating its Raman spectra against the induction time, monitored through the reference method. This combined strategy allows a fast and environmentally friendly methodology to quantify the induction time. With it, Root Mean Squared Error values for calibration and prediction of 0.2759 and 0.3260 h, respectively, were reached. These values were significantly lower than those reported by other spectroscopic methodologies, showing that merging the biodiesel's highly informative Raman features with the potentiality of chemometric modeling is very promising for rapid routine analyses that can be easily adapted outside the laboratory. Besides, this provides a substantial advancement in biodiesel quality control, considering that its use as a biofuel continuously grows worldwide.
随着生物柴油在能源转型中作为一种更清洁的替代生物燃料变得越来越重要,监测其质量的方法对于保证发动机的完整性是必要的。氧化稳定性是生物柴油质量控制过程中最重要的参数之一,这一特性与氧气在室温下储存过程中的影响有关。量化生物柴油中的氧化程度是必要的,因为不希望的产物,如沉积物、聚合物或短链脂肪酸,可以形成,显著改变其生物燃料特性。在这项工作中,首次建立了一种基于拉曼光谱辅助偏最小二乘(PLS)回归的快速非破坏性方法,通过参考方法监测诱导时间校准其拉曼光谱来量化大豆生物柴油的氧化稳定性。这种组合策略允许一种快速和环保的方法来量化诱导时间。使用该方法,得到校准和预测的均方根误差值分别为0.2759和0.3260 h。这些值明显低于其他光谱方法报告的值,表明将生物柴油的高信息量拉曼特征与化学计量模型的潜力相结合,对于快速常规分析非常有希望,可以很容易地在实验室外进行调整。此外,考虑到生物柴油作为生物燃料的使用在世界范围内不断增长,这为生物柴油的质量控制提供了实质性的进步。
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引用次数: 0
Quantitative analysis of component contents in AS/PDM composite coagulant by infrared spectroscopy 红外光谱法定量分析AS/PDM复合混凝剂中组分含量
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-16 DOI: 10.1016/j.vibspec.2025.103789
Hao Wang, Yuhang Jiang, Xinjie Li, Yuejun Zhang
In order to establish a quantitative analysis method for the components in the composite coagulant aluminum sulfate/poly dimethyl diallyl ammonium chloride (AS/PDM), this study first compared different sample preparation methods for infrared spectroscopy analysis. The electric hot plate drying method was selected due to its rapid sample preparation time and low moisture content. Based on the linear relationship between the mass ratio values of organic and inorganic components and the relative peak area ratio values of their characteristic infrared spectra, the mass ratio values were divided into four segments by order of magnitude. Samples were prepared for each segment, and their infrared spectra and corresponding relative peak area ratios were obtained. Different peak area calculation methods were compared, and four standard curves were constructed, with precision and recovery rates validated. Based on the measured mass ratio relationships between the components, the inorganic component Al2O3 content was determined using the EDTA back-titration method, completing the development of the quantitative analysis method for both components. Finally, verification using samples from four different mass ratio value segments demonstrated that when a linear lower bound for integration was used to calculate peak areas, the maximum relative error within the selected mass ratio value range was less than 5 %, which was significantly better than the results obtained using a curve as the lower bound for integration. Therefore, this method provides experimental evidence for the quantitative analysis of AS/PDM components and supports the establishment of quality standards for the product.
为了建立复合混凝剂硫酸铝/聚二甲基二烯丙基氯化铵(AS/PDM)中组分的定量分析方法,本研究首先比较了不同样品制备方法进行红外光谱分析。选用电热板干燥法制备样品时间快、含水率低。根据有机和无机组分的质量比值与其特征红外光谱的相对峰面积比值之间的线性关系,将质量比值按数量级划分为4段。对每个片段制备样品,得到其红外光谱和相应的相对峰面积比。对比了不同峰面积计算方法,构建了4条标准曲线,并对其精密度和回收率进行了验证。根据测定的组分之间的质量比关系,采用EDTA反滴定法测定了无机组分Al2O3的含量,完成了两组分定量分析方法的建立。最后,对4个不同质量比值段的样品进行验证,结果表明,采用线性积分下界计算峰面积时,所选质量比值范围内的最大相对误差小于5 %,明显优于采用曲线作为积分下界的结果。因此,该方法为AS/PDM组分的定量分析提供了实验依据,为产品质量标准的制定提供了依据。
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引用次数: 0
Investigating temperature-dependent spectral changes in human saliva using SERS on Ag and Au surfaces 利用银和金表面的SERS研究人类唾液中温度依赖的光谱变化
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-11 DOI: 10.1016/j.vibspec.2025.103788
Michaela Klenotová , Pavel Matějka
Surface-enhanced Raman Scattering (SERS) Spectroscopy, combined with multivariate data analysis such as Principal Component Analysis (PCA), effectively detects subtle changes in complex biological samples. In this study, we applied SERS to identify subtle molecular changes in human saliva deposited on large nanostructured Ag and Au substrates, focusing on the influence of temperature variations ranging from 10°C to 45°C. The selected temperature intervals – 10°C (cooling technology), 23°C (laboratory temperature), 37°C (physiological temperature), 42°C (fever), and 45°C (extreme temperatures) – reflect real-world conditions that biological and medical samples may encounter during collection, storage, transport, and analysis. We aimed to determine whether saliva samples remain stable at these temperatures over four days or if significant changes occur. Furthermore, we investigated the reversibility of spectral alterations during thermal jumps, where samples were heated to 45°C and then cooled back to 10°C. To ensure reliability, we utilized a computer-controlled mapping stage and a thermostatic sample holder, allowing precise temperature control and repeated recordings at identical locations on the substrate. Attention was given to intensity changes of marker bands, including band ratios, such as the ratio of 1175 cm⁻¹ to 1005 cm⁻¹ bands (protein hydration marker), the ratio of 856 cm⁻¹ to 831 cm⁻¹ bands (hydrophobicity marker of the environment surrounding tyrosine), and the ratio of 1360 cm⁻¹ to 1340 cm⁻¹ bands (hydrophobicity marker of the environment surrounding tryptophan) at different temperatures. The protein hydration marker exhibited a progressive decrease with increasing temperature, indicating water loss from the protein environment. In contrast, the hydrophobicity markers for tyrosine and tryptophan residues showed an increasing trend, suggesting enhanced hydrophobicity and a temperature-dependent reorganization of the protein structure on the SERS-active surfaces. In addition to these markers, we monitored changes related to amino acid residue bands for each temperature during the stability tests and thermal cycling. The spectral changes were associated with water loss and the reorganization of molecules near the nanostructured plasmonic surface, indicating saliva's sensitivity to temperature conditions. Our findings emphasize the importance of maintaining proper storage conditions for saliva films on large-area substrates to preserve sample integrity and prevent the misinterpretation of temperature-induced spectral changes. This study contributes to best practices for SERS analysis of thermally sensitive materials, particularly biofluids, especially in the context of medical diagnostics.
表面增强拉曼散射(SERS)光谱,结合多元数据分析,如主成分分析(PCA),有效地检测复杂生物样品的细微变化。在本研究中,我们应用SERS识别了沉积在大型纳米结构Ag和Au底物上的人唾液中的细微分子变化,重点研究了温度变化(10°C至45°C)的影响。所选择的温度区间——10°C(冷却技术)、23°C(实验室温度)、37°C(生理温度)、42°C(发热)和45°C(极端温度)——反映了生物和医学样本在收集、储存、运输和分析过程中可能遇到的现实条件。我们的目的是确定唾液样本是否在这些温度下保持稳定超过四天,或者是否发生重大变化。此外,我们研究了热跳跃期间光谱变化的可逆性,其中样品加热到45°C,然后冷却回10°C。为了确保可靠性,我们使用了计算机控制的测绘平台和恒温样品支架,允许精确的温度控制和在基板上的相同位置重复记录。学者注意到强度的变化标志乐队,包括带比率,如1175年的比率 厘米⁻¹ 1005 厘米⁻¹ 乐队(蛋白质水合标记),856年的比率 厘米⁻¹ 831 厘米⁻¹ 乐队(疏水性环境周围的酪氨酸的标志),以及1360年的比率 厘米⁻¹ 1340 厘米⁻¹ 乐队(疏水性标记周围环境的色氨酸)在不同的温度下。随着温度的升高,蛋白质水化标志逐渐降低,表明水分从蛋白质环境中流失。相比之下,酪氨酸和色氨酸残基的疏水性标记呈增加趋势,表明sers活性表面的疏水性增强和蛋白质结构的温度依赖性重组。除了这些标记外,我们还在稳定性测试和热循环过程中监测了每个温度下氨基酸残基带的变化。光谱变化与纳米结构等离子体表面附近的水分流失和分子重组有关,表明唾液对温度条件的敏感性。我们的研究结果强调了在大面积衬底上保持唾液膜的适当储存条件的重要性,以保持样品的完整性并防止对温度引起的光谱变化的误解。本研究有助于热敏材料,特别是生物流体的SERS分析的最佳实践,特别是在医疗诊断的背景下。
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引用次数: 0
SERS analysis of saliva and its key components: The effects of various collection methods, sample dilution, excitation wavelengths, and enhancing substrates 唾液及其主要成分的 SERS 分析:各种采集方法、样品稀释、激发波长和增强基质的影响
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-07 DOI: 10.1016/j.vibspec.2025.103787
Michaela Klenotová , Pavel Matějka
Recently, human saliva has become a subject of research as an excellent material for patient-friendly diagnostics. An increasing number of diagnostic tests utilize saliva due to its easy and noninvasive collection, eliminating the patient's stress. Simultaneously, developing Surface-Enhanced Raman Scattering (SERS) spectroscopy offers new possibilities for analyzing saliva's composition. Saliva is a complex biological material; many factors influence its composition, including medication use, diseases, stress, hormone levels, diet, age, and hydration. This complexity raises the question of whether it is possible to observe and definitively attribute changes in specific substances through SERS spectra. One of the key questions we posed is how the SERS spectrum will change with an increased level of α-amylase 1 A (AMY1A), an enzyme marker of acute stress. AMY1A forms complexes with proline-rich proteins (PRP). Thus, we examined whether similar spectral changes are observed with a PRP level increase in saliva. Another focus was lysozyme C (LYZ C), a nonspecific marker of infectious diseases. We examined how increased levels of LYZ C affect SERS spectra, particularly considering its sensitivity to changes in the ionic composition of saliva and its complexation with PRP and lactoferrin (LF). Moreover, we explored whether the albumin (HSA) level, which plays a vital role in regulating osmotic pressure, influences LYZ C activity and how it is manifested in SERS. Furthermore, we investigated the effect of saliva dilution and collection methods on SERS spectra. We searched for correlations with significant components such as AMY1A, HSA, LYZ C, LF, and Poly-L-proline (PLP is an analog of PRP). We showed the role of gold (Au) and silver (Ag) substrates, comparing the spectral differences. Solving the issues is crucial for the ability of SERS techniques to detect and/or monitor biomolecules in saliva and can lead to significant advancements in noninvasive diagnostics.
最近,人类唾液作为一种对患者友好的诊断材料而成为研究的对象。越来越多的诊断测试利用唾液,因为它容易和无创收集,消除病人的压力。同时,表面增强拉曼散射(SERS)光谱的发展为分析唾液成分提供了新的可能性。唾液是一种复杂的生物材料;许多因素影响其成分,包括药物使用、疾病、压力、激素水平、饮食、年龄和水合作用。这种复杂性提出了一个问题,即是否有可能通过SERS光谱观察和明确地归因于特定物质的变化。我们提出的关键问题之一是SERS谱如何随着α-淀粉酶1 A (AMY1A)水平的增加而变化,AMY1A是急性应激的酶标志物。AMY1A与富含脯氨酸的蛋白(PRP)形成复合物。因此,我们研究了唾液中PRP水平升高是否观察到类似的光谱变化。另一个焦点是溶菌酶C (LYZ C),一种传染性疾病的非特异性标志物。我们研究了LYZ C水平的增加如何影响SERS光谱,特别是考虑到它对唾液离子组成变化的敏感性以及它与PRP和乳铁蛋白(LF)的络合。此外,我们还探讨了在调节渗透压中起重要作用的白蛋白(HSA)水平是否影响LYZ C活性及其在SERS中的表现。此外,我们还研究了唾液稀释度和收集方法对SERS谱的影响。我们搜索了与AMY1A、HSA、LYZ C、LF和poly - l -脯氨酸(PLP是PRP的类似物)等重要成分的相关性。我们展示了金(Au)和银(Ag)衬底的作用,比较了光谱差异。解决这些问题对于SERS技术检测和/或监测唾液中的生物分子的能力至关重要,并且可以导致无创诊断的重大进步。
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引用次数: 0
Authentication analysis of animal fats adulteration in nail polish simulation using Raman spectroscopy coupled with chemometrics 利用拉曼光谱结合化学计量学对指甲油中动物脂肪掺假进行鉴定分析
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-06 DOI: 10.1016/j.vibspec.2025.103785
Nurrulhidayah Ahmad Fadzillah , Amal Elgharbawy , Mohammad Aizat Jamaluddin , Nur Azira Tukiran , Anjar Windarsih , Abdul Rohman , Siti Jamilah Mohd Sukri , Nurul Widad Fitri Muhammad , Anis Hamizah Hamid
Cosmetics are being used daily by many people, and their consumption is on the rise every year. These products are adulterated with cheaper alternatives to increase their profit. As more cosmetics are available in the market, the authenticity of halal cosmetics has raised much concern among Muslim consumers throughout the world. Therefore, authentication analysis of cosmetic products is urgently needed. This study was conducted to detect beef tallow (BT), chicken fat (CF), lard (LD), and mutton fat (MF) in nail polish using Raman spectrometry combined with chemometrics. Partial least square-discriminant analysis (PLS-DA) and hierarchical cluster analysis (HCA) were successfully used to differentiate animal fats into four subclasses. In addition, partial least square (PLS) and orthogonal PLS (OPLS) regression were adequate to detect and predict the levels of BT, CF, LD, and MF in nail polish with R2> 0.990 both in calibration and validation models. The best prediction model for BT was from OPLS at the wavenumber range of 100–3200 cm−1 with R2> 0.990 and RMSEC as well as RMSEP lower than 2.0 %. Meanwhile PLS model demonstrated the best model to predict CF, LD, and MF was the PLS with R2> 0.990 and RMSEC as well as RMSEP around 1–2.40 %. This study revealed the potential application of Raman spectroscopy in combination with chemometrics as an effective and efficient technique for authenticating nail polish base formulation adulterated with animal fats.
许多人每天都在使用化妆品,而且化妆品的消费量每年都在上升。这些产品掺入了更便宜的替代品以增加利润。随着市场上越来越多的化妆品,清真化妆品的真实性引起了全世界穆斯林消费者的极大关注。因此,迫切需要对化妆品进行认证分析。本研究采用拉曼光谱法结合化学计量学检测指甲油中的牛油(BT)、鸡脂(CF)、猪油(LD)和羊肉脂肪(MF)。偏最小二乘判别分析(PLS-DA)和层次聚类分析(HCA)成功地将动物脂肪分为四个亚类。此外,偏最小二乘(PLS)和正交PLS (ops)回归足以检测和预测指甲油中BT、CF、LD和MF的水平,校准和验证模型的R2>; 0.990。在100 ~ 3200 cm−1波数范围内,ops预测BT的最佳模型为R2>; 0.990,RMSEC和RMSEP均小于2.0 %。PLS模型预测CF、LD和MF的最佳模型为R2>; 0.990,RMSEC和RMSEP均在1-2.40 %左右。本研究揭示了拉曼光谱与化学计量学相结合作为一种有效和高效的鉴定掺假动物脂肪指甲油底料配方的潜在应用前景。
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引用次数: 0
Detection of Early Subtle Bruising in Strawberries Using VNIR Hyperspectral Imaging and Deep Learning 利用近红外高光谱成像和深度学习技术检测草莓早期细微瘀伤
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-04 DOI: 10.1016/j.vibspec.2025.103786
Runze Feng , Xin Han , Yubin Lan , Xinyue Gou , Jingzhi Zhang , Huizheng Wang , Shuo Zhao , Fanxia Kong
Detecting early surface bruising in strawberries during postharvest storage is crucial for maintaining product quality and reducing waste. In this paper, we combined visible-near infrared hyperspectral imaging (VNIR-HSI) technology with deep learning methods to efficiently detect early surface bruising in strawberries. Specifically, we created a hyperspectral image dataset of strawberries, captured in the 454–998 nm wavelength range at five intervals: 1, 12, 24, 36, and 48 hours after applying four levels of bruising: none, slight, moderate, and severe. To address the challenges of a limited sample size and redundant hyperspectral data, we employed data augmentation and two feature wavelength extraction techniques: Uninformative Variable Elimination (UVE) and Competitive Adaptive Reweighted Sampling (CARS). We then developed several classification models, including SVM, CNN, CNN-LSTM, and CNN-BiLSTM. Experimental results showed that the CNN-BiLSTM model, which used feature wavelengths selected by CARS, achieved a 97.8 % classification accuracy for detecting slight bruising 12 hours post-treatment, with an average bruised area of 24.09 ± 6.38 mm². This performance surpassed the SVM, CNN, and CNN-LSTM models by 14.7, 10.5, and 4.5 percentage points, respectively. This study effectively classified early bruising in strawberries and visualized bruised areas, demonstrating significant improvements in detection and classification of early bruising, particularly for smaller areas.
在草莓采后储藏过程中,及早发现草莓表面的瘀伤对保持产品质量和减少浪费至关重要。在本文中,我们将可见-近红外高光谱成像(VNIR-HSI)技术与深度学习方法相结合,以有效地检测草莓的早期表面瘀伤。具体来说,我们创建了草莓的高光谱图像数据集,在454-998 nm波长范围内以五个间隔:1、12、24、36和48 小时在应用四个级别的瘀伤后捕获:无、轻微、中度和严重。为了解决有限的样本量和冗余的高光谱数据的挑战,我们采用了数据增强和两种特征波长提取技术:无信息变量消除(UVE)和竞争自适应重加权采样(CARS)。然后,我们开发了几种分类模型,包括SVM、CNN、CNN- lstm和CNN- bilstm。实验结果表明,使用CARS选择的特征波长的CNN-BiLSTM模型在处理12 小时后检测轻微擦伤的分类准确率达到97.8 %,平均擦伤面积为24.09 ± 6.38 mm²。该性能分别超过SVM、CNN和CNN- lstm模型14.7、10.5和4.5个百分点。这项研究有效地对草莓的早期瘀伤进行了分类,并对瘀伤区域进行了可视化,显示了早期瘀伤的检测和分类的显着改进,特别是对于较小的区域。
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引用次数: 0
Advances in single-molecule surface-enhanced Raman spectroscopy (SERS) for biosensing 用于生物传感的单分子表面增强拉曼光谱(SERS)的研究进展
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-03 DOI: 10.1016/j.vibspec.2025.103784
Huaizhou Jin , Yanlong Cai , Chenhui Song , Shangzhong Jin , Qiang Lin
Single-molecule (SM) detection and manipulation have revolutionized the field of biosensing, enabling unprecedented insights into the heterogeneity, dynamics, and interactions of biomolecules. This review focuses on the latest advances in single molecule Surface Enhanced Raman Spectroscopy (SM-SERS) techniques and approaches to confirm SM events, and examines four major approaches: bi-analyte SERS (BiASERS), plasmonic trapping, nanopore/slits, and chemical binding. We will discuss the development of these techniques as well as fabrication and application plasmonic nanostructures, and will explore the integration of these methods. Furthermore, we will discuss the challenges and future perspectives in the SM-SERS and the confirmation of SM events, focusing on improving sensitivity, reproducibility, and the ability to probe sub-angstrom molecular dynamics in order to provide a comprehensive overview.
单分子(SM)检测和操作已经彻底改变了生物传感领域,使人们对生物分子的异质性、动力学和相互作用有了前所未有的了解。本文综述了单分子表面增强拉曼光谱(SM-SERS)技术和方法的最新进展,并研究了四种主要方法:双分析物表面增强拉曼光谱(BiASERS)、等离子体捕获、纳米孔/狭缝和化学结合。我们将讨论这些技术的发展以及等离子体纳米结构的制造和应用,并将探索这些方法的集成。此外,我们将讨论SM- sers和SM事件确认的挑战和未来前景,重点是提高灵敏度,再现性和探测亚埃分子动力学的能力,以便提供一个全面的概述。
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引用次数: 0
Uncovering the vibrational modes of zwitterion glycine in aqueous solution 揭示两性离子甘氨酸在水溶液中的振动模式
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-03-01 DOI: 10.1016/j.vibspec.2025.103783
Mark Christie , Mozhdeh Mohammadpour , Jan Sefcik , Karen Faulds , Karen Johnston
Vibrational spectroscopy is widely employed to probe and characterise chemical, biological and biomedical samples. Glycine solutions are relevant in a variety of biological and chemical systems, yet the reported experimental vibrational wavenumbers of the glycine zwitterion, which is the dominant species in aqueous solution, are inconsistent and incomplete. This study presents a procedure that obtained a complete set of vibrational frequencies for the glycine zwitterion in aqueous solution, apart from the two lowest wavenumber modes which are available from a previous THz study. Vibrational spectra were measured using IR and Raman spectroscopy, to obtain both IR and Raman-active modes for a range of different glycine solution concentrations using four different instruments. Insight from a literature survey of density functional theory calculations in implicit and explicit water was used to guide the deconvolution of the experimental spectra into vibrational modes, giving 22 out of 24 vibrational wavenumbers with a standard error of less than 3 cm−1. This thorough analysis of the glycine vibrational spectra has enabled missing and erroneous wavenumbers in literature to be identified, and the systematic procedure for determining vibrational modes will pave the way for deeper quantitative analysis of glycine systems, and serve as a benchmark for computational method development.
振动光谱学广泛用于探测和表征化学、生物和生物医学样品。甘氨酸溶液与多种生物和化学系统有关,但作为水溶液中的优势种,甘氨酸两性离子的实验振动波数不一致且不完整。本研究提出了一个程序,获得了水溶液中甘氨酸两性离子的一整套振动频率,除了两个最低波数模式,这两个模式是从以前的太赫兹研究中获得的。利用红外光谱和拉曼光谱测量振动光谱,获得不同甘氨酸溶液浓度范围内使用四种不同仪器的红外和拉曼活性模式。利用对隐式和显式水的密度泛函理论计算的文献调查的见解,将实验光谱的反褶积引导到振动模式,给出24个振动波数中的22个,标准误差小于3 cm−1。对甘氨酸振动谱的深入分析使文献中缺失和错误的波数得以识别,并且确定振动模式的系统程序将为甘氨酸系统的更深入定量分析铺平道路,并作为计算方法开发的基准。
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引用次数: 0
An modified RamanNet model integrated with serum Raman spectroscopy for breast cancer screening 结合血清拉曼光谱的改进拉曼网模型用于乳腺癌筛查
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-02-06 DOI: 10.1016/j.vibspec.2025.103782
Ningning Sun , Fei Xie , Longfei Yin , Houpu Yang , Guohua Wu , Shu Wang
Based on the characteristics of spectral data, Nabil Ibtehaz et al. (2023) proposed a generalized neural network architecture for Raman spectroscopy analysis, called RamanNet. This paper applies it to breast cancer screening and proposes an modified RamanNet method to optimize the classification performance of breast cancer and healthy individuals. The modified model accelerates convergence and reduces overfitting by incorporating L2 regularization, removing TripletLoss, and adjusting the learning rate. Results demonstrate that the modified RamanNet achieved a higher accuracy (96.0 ± 1.7 %) and sensitivity (96.8 ± 3.0 %) in distinguishing between breast cancer patients and healthy controls, outperforming both the 1D-CNN (accuracy: 91.8 ± 2.9 %; sensitivity: 89.3 ± 5.1 %) and the original RamanNet (accuracy: 92.5 ± 3.2 %; sensitivity: 94.6 ± 5.6 %). Furthermore, the model demonstrated enhancements in training time, convergence speed and stability, which provides a new technological approach for non-invasive and rapid breast cancer screening with great potential for clinical application.
Nabil Ibtehaz等人(2023)根据光谱数据的特点,提出了一种用于拉曼光谱分析的广义神经网络架构,称为RamanNet。本文将其应用于乳腺癌筛查,提出了一种改进的RamanNet方法来优化乳腺癌与健康个体的分类性能。改进后的模型通过引入L2正则化、去除TripletLoss和调整学习率来加速收敛并减少过拟合。结果表明,改性RamanNet达到更高的精度(96.0 ±1.7  %)和敏感(96.8 ±3.0  %)在区分乳腺癌患者和健康对照组,表现优于1 d-cnn(精度:91.8 ±2.9  %;灵敏度:89.3 ± 5.1 %)和原始RamanNet(精度:92.5 ± 3.2 %;灵敏度:94.6 ±5.6  %)。此外,该模型在训练时间、收敛速度和稳定性方面均有所提高,为无创快速乳腺癌筛查提供了一种新的技术途径,具有很大的临床应用潜力。
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引用次数: 0
Development of a data fusion strategy combining FT-NIR and Vis/NIR-HSI for non-destructive prediction of critical quality attributes in traditional Chinese medicine particles 结合FT-NIR和Vis/NIR-HSI的数据融合策略用于中药颗粒关键质量属性的无损预测
IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2025-02-01 DOI: 10.1016/j.vibspec.2025.103780
Ziqian Wang , Xinhao Wan , Xiaorong Luo , Ming Yang , Xuecheng Wang , Zhijian Zhong , Qing Tao , Zhenfeng Wu
This study explores the complementary capabilities of Fourier Transform Near Infrared Spectroscopy (FT-NIR) and Visible/Near Infrared Hyperspectral Imaging (Vis/NIR-HSI) in developing a data fusion strategy to predict the critical quality attributes (CQAs) of Traditional Chinese Medicine Particles (TCMP). The research emphasizes integrating these techniques into an advanced process analytical technology (PAT) platform. By leveraging the unique strengths of FT-NIR for molecular characterization and Vis/NIR-HSI for spatial quality assessment, the study evaluates multiple data fusion strategies to enhance prediction accuracy. Twenty batches of TCMP were produced using fluidized bed granulation, and their properties were characterized using FT-NIR and Vis/NIR-HSI. Comparative analysis revealed that FT-NIR outperformed Vis/NIR-HSI in standalone predictions of moisture content and particle size. Advanced fusion schemes were then developed to combine the complementary information from both spectral ranges, resulting in partial least squares (PLS) models. Among the three fusion levels evaluated, the high-level fusion strategy achieved the most accurate predictions for flowability, particle size, and moisture content. This study demonstrates that high-level fusion of FT-NIR and Vis/NIR-HSI data can significantly improve the efficiency and accuracy of CQAs prediction for TCMP. Moreover, the proposed approach facilitates rapid and non-destructive quality analysis of granular medicines, enables real-time online monitoring, and offers practical insights into advancing automated drug safety process control.
本研究探讨了傅里叶变换近红外光谱(FT-NIR)和可见光/近红外高光谱成像(Vis/NIR-HSI)在开发数据融合策略以预测中药颗粒(TCMP)的关键质量属性(CQAs)方面的互补能力。该研究强调将这些技术集成到先进的过程分析技术(PAT)平台中。通过利用FT-NIR在分子表征和Vis/NIR-HSI在空间质量评估方面的独特优势,研究评估了多种数据融合策略,以提高预测精度。采用流化床造粒法制备了20批中药制剂,并利用FT-NIR和Vis/NIR-HSI对其性能进行了表征。对比分析表明,FT-NIR在独立预测水分含量和粒径方面优于Vis/NIR-HSI。然后开发了先进的融合方案来结合来自两个光谱范围的互补信息,从而产生偏最小二乘(PLS)模型。在评估的三个融合水平中,高水平融合策略对流动性、粒径和水分含量的预测最为准确。本研究表明,FT-NIR和Vis/NIR-HSI数据的高水平融合可以显著提高中药cqa预测的效率和准确性。此外,所提出的方法有助于颗粒药物的快速和无损质量分析,实现实时在线监测,并为推进自动化药物安全过程控制提供实用见解。
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Vibrational Spectroscopy
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