Vibrational Spectroscopy最新文献_第2页

Developing a fast Fourier transform infrared spectroscopy system for precise and reliable grade differentiation of Gastrodia elata

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2025.103769

Shuting Lin , Zerong Liu , Hai Qin , Liqin Jiang , Di Zhao , Qinzhu Li , Quanhong Ou

Gastrodia elata belongs to the rare medicinal herbs, in China classified as a plant under state protection (Category II). This research utilizes Fourier Transform Infrared Spectroscopy (FTIR) combined with machine learning algorithms to develop an intelligent grading detection model for Gastrodia elata, with different grades of spring and winter Gastrodia elata harvested in Zhaotong, Yunnan as the main research objects. An initial exploration of both the original spectra (OS) and the preprocessed spectra (PS), which were processed through eleven distinct pretreatment methodologies, was conducted using Principal Component Analysis (PCA) within the spectral range spanning 4000 to 400 cm^-¹. Remarkably, the FTIR of the diverse grades of Gastrodia elata exhibited a discernible clustering pattern, with the preprocessed spectral data exhibiting a superior clustering effect compared to the original spectral data. To ascertain the optimal detection model, we employed a diverse array of machine learning algorithms, including Naive Bayes (NB), Support Vector Machine (SVM), Tree (T), Logistic Regression (LR), and Multi-layer Perceptron (MLP), to establish a comprehensive grade detection model for Gastrodia elata, leveraging both the original spectral data and those subjected to effective preprocessing. Upon comparison, the MLP model emerged as the superior choice, demonstrating exceptional overall classification performance. Notably, the MLP model achieved 100 % accuracy on the test set, irrespective of the preprocessing method applied to the spectral data. Drawing upon these findings, the authors designed an intelligent detection system, namely "Intelligent Detection System for the Grade of Gastrodia elata Based on MLP Model and FTIR Technology". This research highlights the potential of machine learning classification models using FTIR technology to accurately detect and distinguish Gastrodia elata grades.

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引用次数: 0

ATR-FTIR as a green tool for rapid identity authentication of Gastrodia elata Blume under the influence of multi-biological variability

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103766

Zhiyi Ji , Honggao Liu , Jieqing Li , Yuanzhong Wang

Rapid authentication of labelling information for medicinal and edible plants interfered by multiple biological variability (species, origin, growth pattern, etc.) has always been an important challenge for market supervision and management as well as consumers purchase orientation. Gastrodia elata Blume (G.elata) is used both as a food and as an herbal medicine for the treatment of migraine, hyperglycaemia and epilepsy. The advantages of Attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy, which is a practical, fast and reliable spectroscopic technique used for solid samples, can be combined with chemometric models allows for fast confirmation of the desired label under the influence of different factors. A total of 344 G.elata samples from five geographic origins, three growth patterns and four species were discriminatively analyzed using ATR-FTIR spectra combined with the Orthogonal partial least squares discriminant analysis (OPLS-DA) model and Support Vector Machine (SVM) model. Spectra were preprocessed using S-G, FD, SD, MSC and SNV and their combinations to eliminate scattering and baseline drift, and the clustering results of PCA showed that S-G+SD preprocessing was the most effective. The models developed all had good accuracy with 97.09–100.00 % and Matthews correlation coefficient (Mcc) values of 0.80–1.00. The linear model PLSR and the nonlinear model SVR were used to predict the weight of dried individuals of G.elata for quality grade information, and the PLSR model with S-G+SD preprocessing could obtain a prediction accuracy of R²_P = 0.94 and RPD= 4.19. This study can provide a green and feasible method for the authenticity identification of G.elata labels under the influence of multiple biological variability, which is of great significance for the quality control and rapid detection of medicinal and edible plants in the market.

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引用次数: 0

Real-time monitoring of multiparameter in 1,3-propanediol production process with near-infrared spectroscopy

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-01-01 DOI: 10.1016/j.vibspec.2024.103760

Zijian Liang, Chijian Zhang, Liyun Hu, Yunlong Cai, Maolang Deng

1,3-propanediol (1,3-PDO) is a significant product of fermentation, with glycerol serving as the primary substrate in most cases. Bioprocess control based on real-time information of feedstock and main products is crucial for reducing the cost of production. However, rapid quantification of 1,3-PDO and glycerol remains challenging due to their highly similar molecular structures. In this study, the feasibility of near-infrared (NIR) spectroscopy to monitor 1,3-PDO, glycerol, acetate, and butyrate concentrations in the fermentation process using strain Clostridium pasteurianum was evaluated. NIR spectra were acquired through at-line measurement involving sampling and ex-situ analysis or on-line measurement with a fiber optic probe immersed in fermentation broth, integrated with Partial Least Squares (PLS) regression to establish calibration models on a laboratory-scale and pilot-scale. The best PLS regressions of 1,3-PDO, glycerol, acetate, and butyrate with two measurement approaches provided excellent performance, with the root-mean-squared errors of prediction (RMSEP) of 1.656 g/L, 1.502 g/L, 0.746 g/L, and 0.557 g/L in at-line measurement and 1.113 g/L, 1.581 g/L, 0.415 g/L, and 0.526 g/L in on-line measurement. The cross-scale application performance of at-line measurement was evaluated by an external fermentation trial and an acceptable result was achieved. At-line measurement technique represents a superior choice for the optimization of fermentation process since the robustness across varying fermentation scales and its applicability in multiple bioreactors. Thus, a calibration model developed for one bioreactor is likely to be used in other bioreactors, which enables the reduction of modeling costs. On-line measurement technique, owing to its automated operation and frequent data acquisition, enables real-time monitoring and precise control of the fermentation process, thereby reducing cost and improving production efficiency.

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引用次数: 0

Research on vehicle-mounted measurement of NO2 based on cavity ring-down spectroscopy 基于腔衰荡光谱的车载二氧化氮测量研究

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-28 DOI: 10.1016/j.vibspec.2024.103752

Dehao Li , Dan Wang , Yunfei Gao , Jun Duan , Zhiyan Li , Hao Chen , Yuanyuan Qian

Nitrogen dioxide (NO₂) is a significant atmospheric pollutant with notable impacts on the environment and human health. The measurement of NO₂ concentration is crucial for gas phase analysis in atmospheric chemistry, assessment of regional pollution levels, and improvement of data management systems. In this paper, a highly sensitive cavity ring-down spectroscopy (CRDS) technique has been used to measure the concentration of NO₂. The CRDS system utilizes a diode laser and high reflectivity mirrors (over 99.99 %) at 405 nm, achieving a minimum detection limit of 43 ppt (1σ, 40 s) and 92 ppt (1σ, 10 s) as determined by Allan variance. In order to improve the measurement accuracy and stability, the Kalman filtering has been used to process the background ring-down time and ring-down time, and the minimum detection limit can be increased by about 2.06 times to 45 ppt (1σ, 10 s), while preserving temporal response and reducing noise. Under the condition of atmospheric NO₂ measurement, a comparative experiment was carried out in Hefei with the CEAS system. The linear fitting slope was

1.033 \pm 0.017

, and the correlation coefficient reached about 92 %. The CRDS device was integrated for vehicle-mounted measurements of NO₂ concentrations in suburban, urban, and industrial areas of Maanshan City. The experimental result has demonstrated that this system can achieve high-precision, high-sensitivity, and stable measurements of NO₂.

二氧化氮（NO2）是一种重要的大气污染物，对环境和人类健康有显著影响。NO2浓度的测量对于大气化学中的气相分析、区域污染水平评估以及数据管理系统的改进具有重要意义。本文采用高灵敏度的腔衰荡光谱（CRDS）技术测量了NO2的浓度。CRDS系统利用二极管激光器和高反射率反射镜（超过99.99 %）在405 nm处，通过Allan方差确定的最小检测限为43 ppt （1σ, 40 s）和92 ppt （1σ, 10 s）。为了提高测量精度和稳定性，采用卡尔曼滤波对背景灭环时间和灭环时间进行处理，在保持时间响应和降低噪声的同时，将最小检测限提高了约2.06倍，达到45 ppt （1σ, 10 s）。在大气NO2测量条件下，与CEAS系统在合肥进行了对比实验。线性拟合斜率为1.033±0.017，相关系数约为92%。将CRDS装置集成到马鞍山市郊区、市区和工业区的车载NO2浓度测量中。实验结果表明，该系统能够实现高精度、高灵敏度、稳定的二氧化氮测量。

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引用次数: 0

Harnessing the past: Vibration analysis of organic additives in ancient plasters for sustainable building solutions 利用过去：古代石膏中有机添加剂的振动分析，用于可持续建筑解决方案

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-28 DOI: 10.1016/j.vibspec.2024.103751

Bhushan Dhige , Manager Rajdeo Singh

This study investigates plant-based organic additives and grains used in ancient earthen plasters from the caves of Karla, Bhaja, Pitalkhora, Ellora, and Aurangabad in Maharashtra, India, highlighting their relevance for sustainable modern construction. Stereo microscopy, FTIR spectrophotometry, and phytochemical analysis identified rice husk, millet, wheat, Chenopodium album, Paspalum, barnyard millet, foxtail millet, and Fumaria seeds as key organic components. Starch grain analysis confirmed the presence of wheat, millet, and mung bean starches, while polarized light microscopy revealed distinctive birefringence patterns, such as the Maltese cross. FTIR analysis of solvent extractions identified natural compounds, including starches, gums, proteins, oils, waxes, and tree resins. These organic additives, especially rice husk, prevalent in Karla, Bhaja, and Pitalkhora samples, and the balanced composition of hemp fibers, seeds, and gums in Ellora samples, contributed significantly to the strength and durability of the plasters. The use of beeswax and tree resins as natural binders further underscores the ingenuity of these ancient techniques. This research not only highlights the botanical diversity in ancient construction but also draws critical connections to modern sustainable practices. The carbon-negative potential of these materials, combined with their renewability and resilience, aligns closely with contemporary green building strategies, offering inspiration for eco-friendly construction rooted in traditional Indian architecture.

本研究调查了印度马哈拉施特拉邦Karla、Bhaja、Pitalkhora、Ellora和Aurangabad洞穴中使用的古代泥塑中植物性有机添加剂和谷物，强调了它们与可持续现代建筑的相关性。立体显微镜、FTIR分光光度法和植物化学分析鉴定出稻壳、小米、小麦、Chenopodium album、Paspalum、稗子、foxtail millet和Fumaria种子是主要的有机成分。淀粉粒分析证实了小麦、小米和绿豆淀粉的存在，而偏振光显微镜显示出独特的双折射模式，如马耳他十字。溶剂萃取物的FTIR分析鉴定出天然化合物，包括淀粉、树胶、蛋白质、油、蜡和树树脂。这些有机添加剂，特别是稻壳，普遍存在于Karla， Bhaja和Pitalkhora样品中，以及Ellora样品中大麻纤维，种子和树胶的平衡组成，对石膏的强度和耐久性有显著贡献。蜂蜡和树树脂作为天然粘合剂的使用进一步强调了这些古老技术的独创性。这项研究不仅突出了古代建筑中的植物多样性，而且还将其与现代可持续实践联系起来。这些材料的碳负潜力，加上它们的可再生和弹性，与当代绿色建筑策略紧密结合，为植根于传统印度建筑的生态友好型建筑提供了灵感。

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引用次数: 0

The infrared spectra of primary amides, Part 2. Deuteration of benzamide and hydrogen bonding effects of ortho alkoxybenzamides 伯胺的红外光谱，第二部分。苯甲酰胺的氘化及邻烷氧基苯甲酰胺的氢键效应

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-22 DOI: 10.1016/j.vibspec.2024.103748

T.L. Threlfall , P.N. Threlfall-Holmes , R. Grinter

The wavenumber values in the carbonyl and NH₂ stretching regions of a further 21 amides, all ortho substituted benzamides or heterocyclic carboxamides, are presented. The previous limits on the spectral ranges are thereby widened marginally, but in predictable ways. The NH stretching vibrations of ortho alkoxybenzamides are related to benzamide itself by a curve dependent on intramolecular hydrogen bonding, quantified by further elaboration of the Linnett equations to account for non-equivalence of the two NH bonds. Deuteration experiments enabled uncoupling of the NH bonds and assignment of bond strengths. Although it is widely believed that there is no coupling between XH and XD stretching frequencies, we show that the true NH frequency is raised by 2 cm⁻¹ as a result of deuterium coupling in NHD groups. The calculation of ND₂ wavenumbers from those of the fundamental and first overtone of the NH₂ values was carried out by 4 procedures. Better concordance with the antisymmetric vibration than the symmetric vibration was observed. The calculated shortening of the NH bonds on deuteration is 0.0035±0.0009 Å.

给出了另外21种酰胺（均为邻位取代苯酰胺或杂环羧酰胺）的羰基和NH2伸展区的波数值。因此，先前的光谱范围限制被略微扩大，但以可预测的方式。邻位烷氧苯酰胺的NH伸缩振动与苯酰胺本身通过依赖于分子内氢键的曲线相关联，通过进一步阐述Linnett方程来量化两个NH键的不等效性。氘化实验实现了氢键的解耦和键强度的分配。尽管人们普遍认为XH和XD拉伸频率之间没有耦合，但我们表明，由于NHD基团中的氘耦合，NH的真实频率提高了2 cm−1。从NH2值的基音和一泛音的波数计算ND2波数，分为4个步骤。与对称振动相比，与反对称振动的一致性更好。计算出氘化作用下NH键的缩短量为0.0035±0.0009 Å。

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引用次数: 0

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

Trace level detection of the azo base of organic dye by surface-enhanced Raman spectroscopy 表面增强拉曼光谱法检测有机染料偶氮碱的痕量水平

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103750

Geraldine Jara , Rodrigo Sánchez-González , Camila F. Olguín , Carolina P. Candia , Jorge Pavez , Carlos P. Silva , Elizabeth Imbarack

Water pollution with synthetic pigments is becoming an emerging problem due to the potential damage to aquatic sources and its consequences for flora, fauna, and human health. Currently, techniques to detect the presence of these pollutant pigments in water reach concentrations of µg/L and require pretreatment to detect them. In this work, we present a quick and easy methodology to determine the presence of the basic unit used in textile pigments, 4-(pyridin-4-yldiazenyl)phenyl-amine (4-PDPA), in a synthetic seawater matrix and a real one from the coast of the city of Valparaíso, Chile, using Surface Enhanced Raman Spectroscopy (SERS). Colloidal gold was used as the active surface, spectra corresponding to the pigment profile were recorded without pretreatment of the matrix used, and the pigment was detected at concentrations 0.00198 µg/L up to two orders of magnitude lower than current methods (0.0198 µg/L).

由于合成色素对水生资源的潜在损害及其对动植物和人类健康的影响，水污染正在成为一个新出现的问题。目前，检测水中这些污染物色素的技术达到µg/L的浓度，并且需要预处理才能检测到它们。在这项工作中，我们提出了一种快速简便的方法来确定纺织颜料中使用的基本单元4-（吡啶-4-基二氮基）苯基胺（4- pdpa）在合成海水基质和来自智利Valparaíso城市海岸的真实海水基质中的存在，使用表面增强拉曼光谱（SERS）。采用胶体金作为活性表面，在不进行基质预处理的情况下记录了与颜料谱相对应的光谱，在0.00198 µg/L的浓度下检测到的颜料比目前的方法（0.0198 µg/L）低两个数量级。

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