Vibrational Spectroscopy最新文献

Use of a rugged mid-infrared spectrometer for in situ process analysis of liquids 使用坚固耐用的中红外光谱仪对液体进行现场过程分析

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103747

Catriona McFarlan , Andrew Parrott , Jaclyn Dunn , Jonathon Speed , Dan Wood , Alison Nordon

The widespread application of mid-infrared (MIR) spectroscopy for process monitoring is currently limited by the poor transmission of MIR light through fibre optics. In this work, the performance of a novel and robust MIR spectrometer has been evaluated for practical deployment in a pilot plant or production environment. The spectrometer utilises a Sagnac interferometer design containing no moving parts and is directly attached to an attenuated total reflectance probe, eliminating the need for fibre optics. The quantitative performance of the spectrometer for the in situ analysis of ternary solvent mixtures was assessed. The predictions obtained by partial least squares were accurate (root mean square error of prediction of < 1 % w/w) and comparable to those of a benchmark Michelson-based spectrometer with a fibre-coupled probe, which is more amenable to process development in a laboratory or pilot plant. Calibration transfer between the two spectrometers was performed using the spectral space transformation method to mimic the scenario of the scale-up of a process from the laboratory to pilot scale or from a pilot plant to production scale, where the two different MIR instruments might be deployed. The ability to perform in situ reaction monitoring with the robust Sagnac-based spectrometer was then demonstrated. Spectra acquired during an esterification reaction were resolved using multivariate curve resolution, to produce concentration profiles of each component. These results demonstrate the suitability of this rugged spectrometer for quantitative in situ monitoring of liquid processes, opening up new opportunities for process monitoring in the MIR region.

目前，中红外（MIR）光谱在过程监控中的广泛应用受到了中红外光在光纤中透射率低的限制。在这项工作中，我们对一种新型、坚固耐用的中红外光谱仪的性能进行了评估，以便在试验工厂或生产环境中进行实际部署。该光谱仪采用萨格纳克干涉仪设计，不含移动部件，直接连接到衰减全反射探头上，无需使用光纤。对该光谱仪用于三元溶剂混合物现场分析的定量性能进行了评估。通过偏最小二乘法获得的预测结果准确无误（预测的均方根误差为 1 % w/w），可与带有光纤耦合探头的基准迈克尔逊光谱仪相媲美，后者更适合实验室或中试工厂的工艺开发。两台光谱仪之间的校准转移是通过光谱空间转换方法进行的，以模拟从实验室到中试规模或从中试工厂到生产规模的工艺放大过程，在这种情况下可能会部署两台不同的 MIR 仪器。随后，演示了使用基于萨格纳克的坚固耐用的光谱仪进行现场反应监测的能力。在酯化反应过程中获得的光谱利用多元曲线分辨率进行解析，以生成各组分的浓度曲线。这些结果表明，这种坚固耐用的光谱仪适用于对液体过程进行定量原位监测，为中红外区域的过程监测带来了新的机遇。

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引用次数: 0

Evaluating the thermal stability of hazelnut oil in comparison with common edible oils in Turkey using ATR infrared spectroscopy 使用 ATR 红外光谱法评估榛子油与土耳其常见食用油的热稳定性比较

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103743

Gulgun Cakmak-Arslan , Kubra Gulsen

Hazelnut oil (HO), a high-quality nutrient rich in monounsaturated fatty acids and antioxidants, is not commonly used due to a lack of awareness of its nutritional benefits. The purpose of the current study is to evaluate the stability of HO during the heating process in comparison with Riviera olive, sunflower and corn oils, the most commonly used edible oils in Turkey, by using Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR). The oils were heated at 180 °C for 24 h, divided into 8-h periods over the course of three days and the measurements were performed on oil samples taken every 2 h. Thermogravimetric analysis-differential thermal analysis (TGA-DTA) and the measurement of the specific absorbance of conjugated dienes and trienes by using UV–visible spectroscopy were also performed to confirm the ATR-FTIR data. The spectroscopic results showed that the heating process led to an increase in the amount of primary and secondary oxidation products, a decrease in the amount of cis fatty acids and an increase in the amount of trans fatty acids in all oils. Based on the results of linear regression analysis, HO has the lowest slope value for all parameters, indicating that it is the most resistant to thermal oxidation. Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA) and TGA-DTA results confirmed that HO has a higher thermal stability than the other oils. These findings revealed that HO has the highest thermal stability among the oils compared and can be utilized as a healthy alternative for cooking. This study also showed that ATR-FTIR spectroscopy holds significant promise in oil analysis, competing with routine quality control techniques.

榛子油（HO）是一种富含单不饱和脂肪酸和抗氧化剂的优质营养物质，但由于人们对其营养价值缺乏了解，因此并不常用。本研究的目的是通过使用衰减全反射-傅立叶变换红外光谱（ATR-FTIR），将榛子油与里维埃拉橄榄油、葵花籽油和玉米油（土耳其最常用的食用油）进行比较，评估榛子油在加热过程中的稳定性。这些油在 180 °C 下加热 24 小时，每 8 小时加热一次，共加热三天，每隔 2 小时对油样进行一次测量。为了证实 ATR-FTIR 数据，还进行了热重分析-差热分析（TGA-DTA）以及利用紫外可见光谱测量共轭二烯和三烯的比吸收率。光谱结果表明，加热过程导致所有油类中初级和次级氧化产物的数量增加，顺式脂肪酸的数量减少，反式脂肪酸的数量增加。根据线性回归分析的结果，HO 在所有参数中的斜率值最低，表明其抗热氧化能力最强。主成分分析（PCA）、层次聚类分析（HCA）和 TGA-DTA 结果证实，HO 的热稳定性高于其他油类。这些研究结果表明，在所比较的油类中，HO 的热稳定性最高，可用作烹饪的健康替代品。这项研究还表明，ATR-傅立叶变换红外光谱技术在油类分析中大有可为，可与常规质量控制技术相媲美。

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引用次数: 0

New insights of emerald geographic origin determination based on the infrared spectroscopy of D2O and HDO molecules 基于 D2O 和 HDO 分子红外光谱测定祖母绿地理产地的新见解

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103746

Yu-Yu Zheng , Xiao-Yan Yu , Bo Xu , Hong-Shu Guo , Si-Yi Zhao , Jun Tang , Ying Yan , Yu-Jie Gao

Emerald geographic origin determination in laboratories typically relies on the microscopic features of inclusions, ultraviolet through visible and near-infrared (UV-Vis-NIR) spectroscopy, and trace element chemistry measured by laser ablation–inductively coupled plasma–mass spectrometry (LA-ICP-MS). Infrared (IR) spectroscopy, a non-destructive technique, has played a minor role in this process. This work conducts a systematic examination of emerald samples from twelve origins, encompassing spectroscopic, and trace element analyses. For the first time, IR absorptions related to D₂O and HDO molecules within the 2600–2850 cm^–1 range from multiple origins (333 emerald samples) were recorded, assigned, and classified. These IR absorptions, controlled by the concentrations of deuterium (D) and alkali metals (primarily sodium) within channels, reveal three distinct patterns and derived four groups that serve as strong evidence for origin determination. Emeralds from Zambia group display the most prevalent HDO-dominant IR-pattern I characterized by the pronounced absorption peak of Type II HDO at 2672 cm^–1; Panjshir (Afghanistan) and Swat (Pakistan) emeralds exhibit the transitional type IR-Pattern II with overall five peaks and obvious 2808 cm^–1 peak; D₂O-dominant IR-Pattern III is featured by marked absorption band at 2740 cm^–1, and can be further subdivided into two subtypes (IIIa and IIIb). IR-Pattern IIIb is currently only found in Nigerian emeralds, characterized by strong broad band of Type I D₂O due to enriched deuterium and obvious absorption of Type I HDO at 2685 cm^–1 due to depleted sodium. Furthermore, this research updates the classification of UV-Vis-NIR spectra, unveils the trace element features, and presents effective compositional diagrams. This contribution enriches and expands existing techniques and provides new insights for emerald origin determination.

在实验室中确定祖母绿的地理产地，通常依靠内含物的显微特征、紫外-可见光和近红外（UV-Vis-NIR）光谱以及通过激光烧蚀-电感耦合等离子体质谱法（LA-ICP-MS）测量的微量元素化学成分。红外（IR）光谱作为一种非破坏性技术，在这一过程中发挥了次要作用。这项工作对 12 个产地的祖母绿样本进行了系统检测，包括光谱和痕量元素分析。首次对来自多个产地（333 个翡翠样品）的 2600-2850 cm-1 范围内与 D2O 和 HDO 分子相关的红外吸收进行了记录、分配和分类。这些红外吸收受通道内氘（D）和碱金属（主要是钠）浓度的控制，显示出三种截然不同的模式，并衍生出四个组别，作为确定产地的有力证据。赞比亚组的祖母绿显示出最普遍的 HDO 主导型红外模式 I，其特征是在 2672 厘米-1 处有明显的 II 型 HDO 吸收峰；潘杰希尔（阿富汗）和斯瓦特（巴基斯坦）的祖母绿显示出过渡型红外模式 II，共有五个峰和明显的 2808 厘米-1 峰；D2O 主导型红外模式 III 的特征是在 2740 厘米-1 处有明显的吸收带，并可进一步细分为两个亚型（IIIa 和 IIIb）。目前，IR-Pattern IIIb 仅存在于尼日利亚祖母绿中，其特征是富氘导致的 I 型 D2O 强烈宽带和贫钠导致的 I 型 HDO 在 2685 cm-1 处的明显吸收。此外，这项研究还更新了紫外-可见-近红外光谱的分类，揭示了微量元素的特征，并提出了有效的成分图。这一贡献丰富和扩展了现有技术，为确定祖母绿产地提供了新的见解。

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引用次数: 0

Diagnosis of corn leaf diseases by FTIR spectroscopy combined with machine learning 傅立叶变换红外光谱与机器学习相结合诊断玉米叶片病害

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103744

Qinru Ni , Yehao Zuo , Zhaoxing Zhi , Youming Shi , Gang Liu , Quanhong Ou

Corn is among the world's most vital crops, yet its yield and quality are often compromised by leaf diseases. Timely and accurate detection of such diseases is thus crucial. In this study, Fourier-transform infrared (FTIR) spectra (4000–400 cm⁻¹) were obtained for leaves afflicted by northern corn leaf blight (NCLB) and gray leaf spot (GLS), alongside spectra from healthy corn leaves as controls. Various machine learning-based classification models were then developed to facilitate precise disease diagnosis. To reduce redundancy and extract pertinent spectral information, the variable importance projection (VIP) algorithm and random leapfrog (RF) method were employed for feature selection. The resulting spectral features were subsequently used as inputs for the classification models. Of the twelve models evaluated, the VIP-KNN model demonstrated the most exceptional performance. While the original FTIR spectrum comprised 1867 data points, the VIP-KNN model achieved classification using only 615 critical data points, delivering an accuracy of 97.46 %, sensitivity of 96.08 %, and precision of 95.96 %. This highlights how the feature selection approach mitigated overfitting and substantially enhanced the model's classification accuracy. The findings of this research underscore the potential of combining FTIR spectroscopy with machine learning for the effective diagnosis of corn leaf diseases, the accuracy of this detection method is high, and the average accuracy of the model is as high as 93.41 %.

玉米是世界上最重要的农作物之一，但其产量和质量却常常受到叶片病害的影响。因此，及时准确地检测此类病害至关重要。在这项研究中，获得了受北方玉米叶枯病（NCLB）和灰色叶斑病（GLS）影响的叶片的傅立叶变换红外（FTIR）光谱（4000-400 cm-¹），以及作为对照的健康玉米叶片的光谱。然后开发了各种基于机器学习的分类模型，以便进行精确的疾病诊断。为减少冗余并提取相关光谱信息，采用了可变重要性投影（VIP）算法和随机跃迁（RF）方法进行特征选择。由此产生的光谱特征随后被用作分类模型的输入。在评估的 12 个模型中，VIP-KNN 模型表现最为出色。原始傅立叶变换红外光谱包含 1867 个数据点，而 VIP-KNN 模型仅使用 615 个关键数据点就实现了分类，准确率达 97.46%，灵敏度达 96.08%，精确度达 95.96%。这凸显了特征选择方法如何减轻了过拟合，并大大提高了模型的分类准确性。这项研究的结果凸显了傅立叶红外光谱与机器学习相结合有效诊断玉米叶片病害的潜力，这种检测方法的准确率很高，模型的平均准确率高达 93.41 %。

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引用次数: 0

Discovery of calcium sulfate at different hydration states on Mars - based on perseverance SHERLOC analysis 基于坚持不懈的 SHERLOC 分析，在火星上发现不同水合状态的硫酸钙

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103745

Yian Wang , Peipei Fang , Hongpeng Wang , Yingjian Xin , Xinru Yan , Mingkang Duan , Zhiping He , Xiong Wan

Organic matter on planets is often co-deposited with evaporites, and evaporation of lakes in the Jezero region of Mars may have led to the deposition of abundant organic matter and minerals such as sulfates, making sulfates important minerals for preserving the remains of potential life on Mars, especially in different hydration states, will help to invert the variability of the Martian environment and provide guidance for the exploration of life on Mars. Raman spectroscopy can detect the molecular composition of organic matter and acid anion information of the target of interest, thus enabling in situ analysis of life information and its living environment. In order to realize the detection of life remains on Mars, The Perseverance rover is equipped with SHERLOC in situ material detection payload, which adopts a 248.6 nm deep ultraviolet (DUV) laser to simultaneously excite Raman and fluorescence signals of the target. In this paper, five scans in three modes (survey scan, HDR scan and detail scan) from two sites on Mars (Quartier and Bellegarde) were selected for preliminary analysis, and the presence of sulfate minerals at these two sites was confirmed. The detail scans at Quartier were analyzed in depth, and the presence of four calcium sulfate minerals, gypsum (CaSO₄∙2 H₂O), bassanite (CaSO₄∙0.5 H₂O), anhydrite (β-CaSO₄) and gamma-calcium sulfate (γ-CaSO₄)was inferred from the states of ν₁ (SO₄), ν₃ (SO₄) and hydrated peaks. The differences in the degree of hydration of calcium sulfate minerals suggest that there may have been active water activity on Mars. By comparing data collected by SHERLOC with spectra from spectral libraries, the composition of small-scale structures on Mars may be assessable. However, due to the complexity of the Martian geology, more accurate water activity will need to be combined with more detailed ions, temperatures, humidity, and other conditions for a more precise analysis.

行星上的有机物往往与蒸发岩共同沉积，火星杰泽罗地区湖泊的蒸发可能导致了丰富的有机物和硫酸盐等矿物质的沉积，硫酸盐成为保存火星潜在生命遗迹的重要矿物质，尤其是不同水合状态下的硫酸盐，将有助于反演火星环境的变异性，为火星生命探索提供指导。拉曼光谱可以探测相关目标的有机物分子组成和酸阴离子信息，从而实现对生命信息及其生存环境的原位分析。为了实现对火星上生命遗迹的探测，"坚毅 "号探测器配备了SHERLOC原位物质探测有效载荷，它采用248.6 nm深紫外（DUV）激光同时激发目标的拉曼和荧光信号。本文选取了火星上的两个地点（Quartier 和 Bellegarde）的三种模式（勘测扫描、HDR 扫描和细节扫描）的五次扫描进行初步分析，并确认了这两个地点存在硫酸盐矿物。对 Quartier 的详细扫描进行了深入分析，并根据 ν1 (SO4)、ν3 (SO4) 和水合峰的状态推断出存在四种硫酸钙矿物，即石膏（CaSO4∙2 H2O）、重晶石（CaSO4∙0.5 H2O）、无水石膏（β-CaSO4）和伽马硫酸钙（γ-CaSO4）。硫酸钙矿物水化程度的差异表明，火星上可能存在活跃的水活动。通过将 SHERLOC 收集到的数据与光谱库中的光谱进行比较，可以评估火星上小规模结构的组成。然而，由于火星地质的复杂性，更精确的水活动需要与更详细的离子、温度、湿度和其他条件相结合，才能进行更精确的分析。

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引用次数: 0

Exploring the impact of opioids on serum chemistry: Insights from FT-Raman spectroscopy and biochemical analysis 探索阿片类药物对血清化学的影响：傅立叶变换拉曼光谱和生化分析的启示

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-10-10 DOI: 10.1016/j.vibspec.2024.103742

Zeynep Ceylan , Devrim Sarıbal , Hasan Mırsal , Joanna Depciuch , Joseph Cebulski , Zozan Guleken

Opioids are drugs whose use has increased dramatically over the last two decades. Opioids are a family of drugs that includes the illegal drug heroin, synthetic opioids such as fentanyl, and painkillers that are legally available on prescription. Unfortunately, too long use of these drugs can lead to addiction, which might cause disturbed physiological and mental effects. Regular opioid usage might cause common mental disorders such as depression, anxiety, and panic disorder. However, there is still no rapid detection method to describe the chemical changes caused by the Opioid use disorder. For this reason, this study used conventional FT-Raman spectroscopic techniques with multivariate analysis to detect chemical changes in serum following opiate administration. In the FT-Raman spectrum collected from opioid-addicted patients, significant shifts of peaks at 892 cm⁻¹, 966 cm⁻¹, 1286 cm⁻¹, 1459 cm⁻¹ and 2940 cm⁻¹ were visible in comparison with the spectrum of serum collected from the control group. Furthermore, changes in the ratio of amides and lipids were observed in the non-control group, suggesting that opioids could cause structural changes in the compounds. Synchronous spectra show auto peaks at 2914 cm⁻¹, 3415 cm⁻¹ while asynchronous negative cross area between 1005 cm⁻¹ and 1800 cm⁻¹ and around 3000 cm⁻¹ indicate higher presence of polysaccharides and amides in comparison with other compounds in serum collected from non-control group. Finally, the PCA model, utilizing three components that explain 94.89 % of the data variation within the 300–3700 cm⁻¹ range, demonstrates excellent performance. The ensemble classification method achieves accuracies of 97.96 % and 95.00 % on the training and test datasets, respectively. Furthermore, the method achieves AUC-ROC scores of 1.00 and 0.99 for the training and test sets, effectively distinguishing between control and opioid-addicted individuals.

阿片类药物的使用在过去二十年中急剧增加。阿片类药物是一个药物家族，包括非法药物海洛因、合成阿片类药物（如芬太尼）和合法处方止痛药。不幸的是，长期使用这些药物会导致成瘾，并可能对生理和心理造成不良影响。经常使用阿片类药物可能会导致常见的精神障碍，如抑郁症、焦虑症和恐慌症。然而，目前仍没有快速检测方法来描述阿片类药物使用障碍所引起的化学变化。因此，本研究采用传统的傅立叶变换拉曼光谱技术和多元分析方法来检测服用阿片类药物后血清中的化学变化。在阿片类药物成瘾患者的傅立叶变换拉曼光谱中，与对照组血清光谱相比，892 厘米-1、966 厘米-1、1286 厘米-1、1459 厘米-1 和 2940 厘米-1 处的峰值发生了明显的移动。此外，在非对照组中观察到酰胺和脂质的比例发生了变化，这表明阿片类药物可能导致化合物的结构发生变化。同步光谱在 2914 厘米-1 和 3415 厘米-1 处显示自动峰，而 1005 厘米-1 和 1800 厘米-1 之间以及 3000 厘米-1 附近的非同步负交叉区表明，与其他化合物相比，非对照组血清中存在更多的多糖和酰胺。最后，PCA 模型利用三个成分解释了 300-3700 cm-¹ 范围内 94.89 % 的数据变化，表现出色。在训练数据集和测试数据集上，集合分类法的准确率分别达到 97.96 % 和 95.00 %。此外，该方法在训练集和测试集上的 AUC-ROC 分数分别为 1.00 和 0.99，能有效区分对照组和阿片类药物成瘾组。

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引用次数: 0

Application of Attenuated Total Reflectance Fourier-Transform Infrared Spectroscopy in Human Sera: Validate the method for contributing effective strategy for the storage and preservation 衰减全反射傅立叶变换红外光谱法在人类血清中的应用：验证方法，为储存和保存提供有效策略

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-10-04 DOI: 10.1016/j.vibspec.2024.103741

Juthamas Jaimanee , Patutong Chatchawal , Molin Wongwattanakul , Supranee Phantanawiboon , Chanvit Leelayuwat , Amonrat Jumnainsong

The serum is one of the biological specimens that have been extensively studied as biomarkers and is recognized as an effective tool for screening and diagnosing a variety of diseases. Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR) is a practical technique utilized in investigating characteristic spectra in infectious diseases cancer, and metabolic status. However, the pre-analytical procedure as storage condition is a crucial phase that directly impacts the accuracy of the result. In this study, we intend to investigate the effects of serum stabilization under both identical and distinct storage conditions on the FTIR spectral patterns, intensity variations, and macromolecule composition. The ten serum samples were stored in 3 different conditions including 4 °C, −20°C, and −80°C for six different time intervals (7, 14, 21, 28, 56, and 84 days). The spectra were obtained by ATR-FTIR spectroscopy. The serum stabilization was studied in two investigations: one focusing on the stability of serum under identical conditions over six different time intervals, and the other examining the stability of serum stored under three distinct conditions. Principal Component Analysis (PCA) and Area Under the Peak (AUP) were used to investigate clusters in different sets of data across five spectral ranges. The macromolecule composition was identified in conjunction with the intensity measurements. The results showed that the same conditions remained stable across six different time intervals, as indicated by the consistent PCA results. In contrast, the stabilization of serum under different temperature condition showed different major intensities across the five selected positive bands, including 1781 cm⁻¹, 1740 cm⁻¹ 1727 cm⁻¹ corresponding to lipid region (1800–1700 cm⁻¹), and Amide region (1700 −1500 cm⁻¹) at 1646 cm⁻¹, and 1632 cm⁻¹, when the serum was stored over 28 days. This might involve lipid peroxidation-induced changes in the secondary structure of proteins. Our findings indicated that serum should be stored at −80°C to ensure stabilization and achieve the highest intensity. Additionally, preserving serum under consistent conditions was crucial to minimize variability and prevent external factors from affecting the results.

血清是作为生物标记物被广泛研究的生物标本之一，是筛查和诊断各种疾病的有效工具。衰减全反射-傅立叶变换红外光谱法（ATR-FTIR）是一种实用技术，可用于研究传染病、癌症和新陈代谢状况的特征光谱。然而，分析前的存储条件是直接影响结果准确性的关键阶段。在本研究中，我们打算研究在相同和不同储存条件下稳定血清对傅立叶变换红外光谱模式、强度变化和大分子组成的影响。十份血清样品分别在 4°C、-20°C 和 -80°C 三种不同条件下储存了六种不同的时间间隔（7 天、14 天、21 天、28 天、56 天和 84 天）。光谱由 ATR-FTIR 光谱仪获得。对血清稳定性的研究分为两项：一项侧重于在相同条件下六个不同时间间隔内血清的稳定性，另一项则考察了在三种不同条件下储存血清的稳定性。研究人员使用主成分分析法（PCA）和峰下面积法（AUP）研究了五种光谱范围内不同数据集群。结合强度测量结果确定了大分子的组成。结果表明，在六个不同的时间间隔内，相同的条件保持稳定，这一点从一致的 PCA 结果可以看出。相反，在不同温度条件下，血清的稳定性在五个选定的阳性条带上显示出不同的主要强度，包括 1781 cm-1、1740 cm-1 1727 cm-1（对应于脂质区（1800-1700 cm-1）），以及 1646 cm-1 和 1632 cm-1 的酰胺区（1700 -1500 cm-1）。这可能与脂质过氧化引起的蛋白质二级结构变化有关。我们的研究结果表明，血清应保存在 -80°C 温度下，以确保其稳定性并达到最高强度。此外，在一致的条件下保存血清对减少变异性和防止外部因素影响结果至关重要。

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引用次数: 0

Forensic significance of decay-related spectral changes in ante-mortem and post-mortem injuries using ATR-FTIR spectroscopy 利用 ATR-FTIR 分光仪分析死前和死后损伤中与衰变相关的光谱变化的法医学意义

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-09-16 DOI: 10.1016/j.vibspec.2024.103740

Damascene Nteziryayo , Zhenhua Wang , Ran An , Hongyan Qian , Gao Baoyao , Min Liang , Zijun Liu , Xingyao Chen , Xinshe Liu , Tao Li

Every year, more than 5 million deaths are attributed to injuries worldwide. However, accurately identifying and distinguishing the types of injuries in decomposed corpses is a significant challenge in forensic identification. Determining the cause of death in cases involving decomposed cadavers is particularly difficult, because traditional methods often lack conclusive evidence. To address this gap, this study aimed to explore the potential of attenuated total reflection/Fourier-transform infrared (ATR-FTIR) spectroscopy in analyzing the molecular composition changes in tissue samples from putrefied corpses. To simulate different environmental conditions, 54 experimental mice were randomly divided into three groups: ante-mortem injury (AI), post-mortem injury (PI), and non-injury (NI) groups, and their bodies were monitored at different time points. Subsequently, we conducted comprehensive analyses of these tissue samples using ATR-FTIR. The results indicate that under winter conditions, PC1 explained 78.3 % of the variance, whereas PC2 explained 15.4 %. Similarly, under summer conditions, PC1 explained 75.3 % of the variance, whereas PC2 explained 16.1 %. The results under both conditions, the AUC values of the ROC curve exceeded 0.9, indicating the reliability and accuracy of this method in discriminating ante-mortem injuries from post-mortem injuries on decomposed bodies, highlighting its significance in forensic investigations. This demonstrates the capability of ATR-FTIR technology to identify distinct molecular changes linked to ante-mortem and post-mortem injuries in decomposed corpses. The findings of this study underscores the forensic significance of understanding the molecular composition changes in decomposed cadavers. Therefore, ATR-FTIR is a valuable tool for differentiating ante-mortem and post-mortem injuries while also considering environmental factors.

全世界每年有 500 多万人死于外伤。然而，准确识别和区分腐烂尸体的损伤类型是法医鉴定中的一项重大挑战。在涉及腐烂尸体的案件中，确定死因尤其困难，因为传统方法往往缺乏确凿证据。为弥补这一不足，本研究旨在探索衰减全反射/傅立叶变换红外光谱（ATR-FTIR）在分析腐败尸体组织样本分子组成变化方面的潜力。为了模拟不同的环境条件，我们将 54 只实验小鼠随机分为三组：死前损伤组（AI）、死后损伤组（PI）和非损伤组（NI），并在不同的时间点对它们的尸体进行监测。随后，我们利用 ATR-FTIR 对这些组织样本进行了全面分析。结果表明，在冬季条件下，PC1 解释了 78.3 % 的方差，而 PC2 解释了 15.4 % 的方差。同样，在夏季条件下，PC1 解释了 75.3 % 的方差，而 PC2 解释了 16.1 % 的方差。在这两种条件下，ROC 曲线的 AUC 值均超过 0.9，表明该方法在鉴别腐尸的生前损伤和死后损伤方面非常可靠和准确，在法医调查中具有重要意义。这表明 ATR-FTIR 技术有能力识别与腐烂尸体生前和死后损伤有关的不同分子变化。这项研究的结果强调了了解腐烂尸体分子成分变化的法医学意义。因此，ATR-傅立叶变换红外技术是区分死前和死后损伤的重要工具，同时也考虑了环境因素。

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引用次数: 0

Efficient identification and distinction of musgravite and taaffeite with the utilization of ATR-FTIR spectroscopy and Raman spectroscopy 利用 ATR-FTIR 光谱和拉曼光谱有效识别和区分麝香石和霞糠石

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-09-06 DOI: 10.1016/j.vibspec.2024.103733

Pimthong Thongnopkun

Taaffeite (BeMg₃Al₈O₁₆) and musgravite (Be(Mg,Fe,Zn)₂Al₆O₁₂) are two of the rarest gem kinds worldwide, and their scarcity greatly enhances their extraordinary worth. Due to their nearly matched physical properties, discriminating between the two gems using basic gemological equipment will be exceedingly difficult, considering that they both belong to the same mineral family. Distinguishing between these two categories is crucial due to the substantial variation in their rarity levels, which greatly impacts on their market pricing. Nevertheless, there is a lack of published data in the scientific literature about the spectroscopic characterization of musgravite and taaffeite.

In this article, ATR-FTIR spectroscopy successfully distinguished Tanzanian musgravite from taaffeite for the first time. In addition, Raman spectroscopy and EPMA are employed for the identification of musgravite and taaffeite specimens. The EPMA results confirm that the Tanzanian gems under investigation have similar elemental compositions to those of the same kinds of stones discovered from other sources. The peaks observed in the ATR and Raman spectra serve as indicators for distinguishing between musgravite and taaffeite gemstones, with the goal of simplifying the identification process. The ATR and Raman spectra of musgravite and taaffeite are comprehensively analyzed and found to be achievable. The main Raman bands used to identify Tanzanian musgravite are situated at 412 and 713 cm⁻¹, whereas for taaffeite, the significant bands were detected at 416 and 761 cm⁻¹. The distinct ATR bands observed at 773 cm⁻¹, corresponding to the vibration of Al–O, can be efficiently utilized as indications to differentiate Tanzanian musgravite from taaffeite. The results prove that ATR-FTIR spectroscopy, like Raman spectroscopy, is a very effective non-invasive method for rapidly distinguishing these precious gemstones.

太妃石（BeMg3Al8O16）和麝香石（Be(Mg,Fe,Zn)2Al6O12）是世界上最稀有的两种宝石，它们的稀有性大大提升了它们的非凡价值。由于它们的物理特性几乎完全相同，考虑到它们同属一个矿物家族，使用基本的宝石学设备对这两种宝石进行鉴别是极其困难的。区分这两类宝石至关重要，因为它们的稀有程度有很大差异，这极大地影响了它们的市场定价。在本文中，ATR-傅立叶变换红外光谱首次成功地将坦桑尼亚的麝香石和塔夫石区分开来。此外，还采用拉曼光谱和 EPMA 对麝香石和太妃石标本进行了鉴定。EPMA 结果证实，所调查的坦桑尼亚宝石与其他来源发现的同类宝石具有相似的元素组成。在 ATR 和拉曼光谱中观察到的峰值可作为区分麝香石和太妃石宝石的指标，目的是简化鉴定过程。对麝香石和太妃石的 ATR 和拉曼光谱进行了全面分析，发现是可以实现的。用于鉴别坦桑尼亚麝香石的主要拉曼光谱带位于 412 和 713 cm-1，而taaffeite 的重要光谱带则位于 416 和 761 cm-1。在 773 cm-1 处观察到的明显的 ATR 波段与 Al-O 的振动相对应，可以有效地用作区分坦桑尼亚麝香石和塔菲特的指标。结果证明，ATR-傅立叶变换红外光谱与拉曼光谱一样，是快速区分这些珍贵宝石的一种非常有效的非侵入式方法。

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引用次数: 0

Dual-channel Raman spectrometer device based on multi-field-of-view spectrometer for on-line detection 基于多视场光谱仪的双通道拉曼光谱仪装置，用于在线检测

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-09-01 DOI: 10.1016/j.vibspec.2024.103732

Guo Xia , Qingfa Pan , Qin Pan , Yanduo Li , Defeng Yu , Jianfei Zhu

High-throughput on-line Raman detection has become commonplace in pharmaceutical and PAT. This has increased the demand for efficient, parallel spectral detection. In this work, a method of adjusting the optical structure parameters through multi-field theory is proposed to realize the detector accepting two spectral information from the light source at the same time. By combining two Raman probes and two customized Y-fibers, Raman spectra of two samples at the same laser power can be acquired simultaneously online. Compared with the multi-channel Raman spectroscopy detection system based on microscope device and multiple Raman spectroscopy coupling system, the measurement time and cost are greatly reduced. Thus, dual-channel Raman spectroscopy detection devices provide a cost and time-saving method for modern high-throughput on-line Raman detection.

高通量在线拉曼检测已成为制药和 PAT 领域的普遍现象。这就增加了对高效、并行光谱检测的需求。在这项工作中，提出了一种通过多场理论调整光学结构参数的方法，以实现探测器同时接受来自光源的两种光谱信息。通过将两个拉曼探针和两根定制的 Y 型光纤组合在一起，可以同时在线获取相同激光功率下两个样品的拉曼光谱。与基于显微镜设备和多拉曼光谱耦合系统的多通道拉曼光谱检测系统相比，测量时间和成本大大降低。因此，双通道拉曼光谱检测装置为现代高通量在线拉曼检测提供了一种节省成本和时间的方法。

引用次数: 0