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Evaluation of Shifted-Excitation Raman Difference Spectroscopy and Comparison to Ordinary Portable Raman Spectroscopy in Identification of Seized Drugs 位移激发拉曼差分光谱的评价及与普通便携式拉曼光谱鉴别扣押药品的比较
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-08-01 DOI: 10.56530/spectroscopy.xy6377n5
Ling-yu Zhao, Guo-ping Wu, Yuan-zhao Wu
Rapid and accurate identification and detection of illicit drugs are important for combating drug crimes. As a newly developed technology, shifted-excitation Raman difference spectroscopy (SERDS) can greatly reduce the interference caused by fluorescence and improve the potential of Raman for distinguishing drug compounds in seized samples with fluorescent additives. In this work, 43 random seized drugs were scanned and analyzed by both SERDS and ordinary portable Raman spectrometers for the first time. The detected results of two Raman technologies were confirmed with gas chromatographic mass spectrometry test results, and compared in detail in the aspects of detection rate and matching accuracy. SERDS had significant advantages in eliminating fluorescence interference with a very high detection rate of 93.0%, compared with 53.3% obtained by an ordinary Raman spectrometer, although the ordinary Raman spectrometer analyzed the composition of multi-component mixed samples with higher accuracy. To some extent, the two Raman spectrometers realized functional complementarity, and a rational use of the two types of Raman spectrometers may be of benefit in the rapid detection of seized drugs.
迅速和准确地查明和侦查非法药物对于打击毒品犯罪至关重要。移位激发拉曼差分光谱(SERDS)作为一项新兴技术,可以极大地减少荧光的干扰,提高拉曼光谱在含有荧光添加剂的检获样品中鉴别药物化合物的潜力。本文首次采用SERDS和普通便携式拉曼光谱仪对43种随机检获的药物进行扫描分析。将两种拉曼技术的检测结果与气相色谱-质谱检测结果进行了验证,并在检出率和匹配精度方面进行了详细的比较。SERDS在消除荧光干扰方面具有明显优势,其检出率高达93.0%,而普通拉曼光谱仪的检出率为53.3%,尽管普通拉曼光谱仪对多组分混合样品的成分分析精度更高。两种拉曼光谱仪在一定程度上实现了功能互补,合理使用两种拉曼光谱仪可能有利于快速检测查获的药物。
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引用次数: 0
Flexible Stacked Partial Least Squares for Mid-Infrared Spectroscopy Glucose Detection 柔性叠置偏最小二乘中红外光谱葡萄糖检测
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-08-01 DOI: 10.56530/spectroscopy.ww1181l1
Sicong Zhu, H. Gu, Zhushanying Zhang, J. Sa, Dongyun Zheng, Huimin Cao, Q. Xie
In this work, we propose a data fusion regression approach for quantitative analysis of glucose using mid-infrared (IR) spectra. First, the approach computes the variable score index. Several submodels are then generated in terms of the index from the calibration set. Finally, the ensembled regression model is created by combining these submodels. In addition, five different regression approaches from the literature are comparatively assessed. Our research shows that one model proposed achieves good performance (with a correlation coefficient of 0.94). our conclusion is that the data fusion model can provide an accurate and robust prediction result for IR glucose measurements.
在这项工作中,我们提出了一种数据融合回归方法,用于葡萄糖的中红外光谱定量分析。首先,该方法计算可变分数指数。然后根据校准集的索引生成几个子模型。最后,将这些子模型组合在一起,建立了集成回归模型。此外,比较评估了文献中五种不同的回归方法。我们的研究表明,其中一个模型取得了较好的性能(相关系数为0.94)。我们的结论是,数据融合模型可以为红外葡萄糖测量提供准确和稳健的预测结果。
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引用次数: 0
The Detection of Biomarkers and Cocaine in Fingernails Using Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy 衰减全反射傅里叶变换红外光谱法检测指甲中的生物标志物和可卡因
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-08-01 DOI: 10.56530/spectroscopy.oe1567k3
Megan Wilson, J. Birkett, Iftikhar Khan, Ismail Abbas, Leung Tang, D. Al-Jumeily, S. Assi
Attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FT-IR) provides portable and rapid analysis of biomarkers and drugs within fingernails. Fingernails offer a suitable alternative to traditional biological matrices and provide advantages such as non-invasive collection and requiring small sample sizes. This work utilized ATR-FT-IR for detecting biomarkers and cocaine within fingernails. Fingernails were analyzed initially “as received” to identify biomarkers such as carbohydrates, lipids, and proteins over the range 650–4000 cm-1. Spectra were collected for fingernails before and after spiking with cocaine hydrochloride. Measurements were taken at one week and up to six weeks. Principal component analysis (PCA) revealed distinct clusters within the PC scores of cocaine-spiked versus unspiked fingernails. Findings showed that ATR-FT-IR spectroscopy could characterize fingernails based on intrinsic components and identify the presence or absence of cocaine within them.
衰减全反射傅里叶变换红外光谱(ATR-FT-IR)提供了便携式和快速分析指甲内的生物标志物和药物。指甲提供了传统生物基质的合适替代品,并具有非侵入性收集和需要小样本量等优点。这项工作利用ATR-FT-IR检测指甲内的生物标志物和可卡因。在650-4000 cm-1范围内对指甲进行初步分析,以识别碳水化合物、脂质和蛋白质等生物标志物。用盐酸可卡因注射前后指甲的光谱采集。在一周和六周内进行测量。主成分分析(PCA)揭示了可卡因加钉与未加钉指甲的PC分数中明显的集群。研究结果表明,ATR-FT-IR光谱可以根据指甲的内在成分来表征指甲,并确定指甲中是否含有可卡因。
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引用次数: 0
Key Points to Remember When Using Internal Standards for Sample Analysis by ICP-OES ICP-OES样品分析使用内部标准时应注意的要点
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-08-01 DOI: 10.56530/spectroscopy.gb4767c3
D. Bradshaw
Using internal standards is a common technique to correct for variations in sample matrices and the affect this has on analyte intensities. There are several basic criteria to be considered when using internal standards: selection of appropriate internal standards, the concentration added to the solutions analyzed, setting up in the correct view (axial vs. radial), how to introduce the internal standard to the solutions to be analyzed, and evaluating the resulting data. Each of these topics are considered and suggestions presented.
使用内部标准是纠正样品基质变化及其对分析物强度的影响的常用技术。在使用内标时,有几个基本标准需要考虑:选择合适的内标,添加到分析溶液中的浓度,在正确的视图中设置(轴向或径向),如何将内标引入要分析的溶液,以及评估结果数据。每个主题都被考虑并提出建议。
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引用次数: 0
Technological Analysis of Glazed Tiles Unearthed from Bao’ensi in Nanjing 南京宝恩寺釉面砖的工艺分析
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-07-01 DOI: 10.56530/spectroscopy.jc4473j7
D. Zhao, Bo Wu, Bo Li, Baohua Zhou, Jianfeng Cui, Weijuan Zhao, Qinlong Chen
To understand the firing technology and the level of production of glazed tiles in the Ming Dynasty, an ultraviolet-visible-near-infrared (UV-vis-NIR) spectrophotometer and an energy-dispersive X-ray fluorescence (XRF) spectrometer were used to systematically analyze the glaze color and chemical composition of glazed tiles unearthed from the southern area of the Bao’ensi site. The results revealed that little difference exists in the main wavelengths of the same glazed tile samples, but that the colored elements of glaze with different colors are different. Iron (Fe) is the main element that affects the color of yellow glaze; copper (Cu) is the main element that affects the color of green glaze; and the main colorants that affect the color of black glaze are Fe, Cu, and manganese (Mn). The yellow and black glaze unearthed from the southern area of the Bao’ensi site were relatively mature in terms of raw material composition and technological formula, whereas the raw material and technological formula of green glaze were not stable enough. To meet temple construction needs, workers were skilled in firing glazed tiles with different glaze color requirements, indicating that the glaze color of the glazed tiles was relatively mature at that time.
为了了解明代琉璃瓦的烧制技术和生产水平,采用紫外-可见-近红外(UV-vis-NIR)分光光度计和能量色散x射线荧光(XRF)光谱仪对宝恩寺南部地区出土琉璃瓦的釉色和化学成分进行了系统分析。结果表明,同一釉面砖样品的主波长差异不大,但不同颜色釉面的有色元素不同。铁(Fe)是影响黄釉颜色的主要元素;铜(Cu)是影响青釉色泽的主要元素;影响黑釉颜色的主要着色剂有铁、铜和锰。宝恩寺南部地区出土的黄釉和黑釉在原料组成和工艺配方方面相对成熟,而青釉的原料和工艺配方不够稳定。为了满足寺庙建设的需要,工人熟练地烧制出不同釉色要求的琉璃瓦,说明当时琉璃瓦的釉色已经比较成熟。
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引用次数: 0
Differentiating Glycans by Surface-Enhanced Raman Spectroscopy 用表面增强拉曼光谱鉴别聚糖
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-07-01 DOI: 10.56530/spectroscopy.mt7469p9
J. Chasse
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引用次数: 0
Preparation and Spectral Properties of MgAl2O4: Tb3+ Phosphor MgAl2O4: Tb3+荧光粉的制备及其光谱性质
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-07-01 DOI: 10.56530/spectroscopy.xr3287v2
Shi Zhongxiang, Shi Jun, Wang Jing, Lu Yang, Liu Yongfu
A series of Tb3+ doped cubic MgAl2O4 green phosphors were synthesized via hydrothermal method followed by a post-annealing process. The variation regularity of phase structure, morphology, particle size and concentration quenching mechanism were investigated. The results showed that the crystal structure of matrix materials was not affected when Tb3+ ions were introduced. In addition, the micrometer-sized rods and excellent dispersion of the particles were obtained by adding urea. Under excitation at 377 nm, the phosphors exhibited the characteristic of Tb3+ emissions with the peaks located at 488 nm (5D4 → 7F6), 544 nm (5D4 → 7F5) and 588 nm (5D4 → 7F4), respectively. Moreover, based on optical analysis, it can be inferred that electric dipole-dipole (d-d) interaction plays an important role in concentration quenching process of Tb3+ ions. The green light emitting phosphor MgAl2O4: Tb3+ can be realized by adjusting the concentrations of Tb3+, and the optimum concentration of Tb3+ ions in MgAl2O4 was found to be 0.02. Finally, the average fluorescence decay lifetime and the CIE chromaticity coordinates of Mg0.98Al2O4: 0.02Tb3+ phosphor were calculated to be 1.2005 ms and (0.3197 0.4109), respectively. The above results suggest that the developed phosphor could have potential to be used as a single-phase green emission phosphor for near-ultraviolet light-emitting diode (NUV-LED) applications.
采用水热法和后退火工艺合成了一系列Tb3+掺杂的立方MgAl2O4绿色荧光粉。研究了其相结构、形貌、粒度的变化规律及浓度猝灭机理。结果表明,Tb3+离子的加入对基体材料的晶体结构没有影响。此外,通过添加尿素,获得了微米级棒和良好的颗粒分散性。在377 nm激发下,荧光粉表现出Tb3+的发射特征,峰值分别位于488 nm (5D4→7F6)、544 nm (5D4→7F5)和588 nm (5D4→7F4)。此外,基于光学分析,可以推断电偶极子-偶极子(d-d)相互作用在Tb3+离子浓度猝灭过程中起重要作用。通过调节Tb3+的浓度可以实现MgAl2O4: Tb3+的绿色发光荧光粉,MgAl2O4中Tb3+离子的最佳浓度为0.02。最后计算出Mg0.98Al2O4: 0.02Tb3+荧光粉的平均荧光衰减寿命和CIE色度坐标分别为1.2005 ms和0.3197 0.4109。上述结果表明,所研制的荧光粉有潜力作为近紫外发光二极管(NUV-LED)应用的单相绿色发光荧光粉。
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引用次数: 1
Infrared Spectroscopy of Polymers XIII: Polyurethanes 聚合物的红外光谱学十三:聚氨酯
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-07-01 DOI: 10.56530/spectroscopy.fn3378a3
B. Smith
We continue our survey of the spectra of nitrogen containing polymers with a look at polyurethanes. Polyurethanes are widely made into foam rubber, elastic, and wood coatings, amongst other things. The spectra of polyurethanes are similar to polyamides since both polymer types contain C=O and N-H bonds. Therefore, we will begin with a review of the spectra of polyamides.
我们继续调查含氮聚合物的光谱,看看聚氨酯。聚氨酯广泛用于泡沫橡胶、弹性材料和木器涂料等。聚氨酯的光谱与聚酰胺相似,因为这两种聚合物类型都含有C=O和N-H键。因此,我们将首先回顾聚酰胺的光谱。
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引用次数: 1
Contamination Control During Sample Preparation for Trace Element Analysis of Electronic Cigarette Aerosol with Inductively Coupled Plasma-Mass Spectrometry, Part 2 电感耦合等离子体质谱法分析电子烟气溶胶微量元素样品制备过程中的污染控制,第2部分
4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-07-01 DOI: 10.56530/spectroscopy.kh5380l2
R. Steven Pappas, Naudia Gray
Part 1 of this tutorial addressed how environmental contamination may be minimized by using proper personal analytical practices, sample preparation environmental suggestions, avoidance of glass and low purity quartz contact with samples and standards during sample collection and preparation, and appropriate choices of high purity solvents during sample collection and preparation. Part 2 continues the discussion in terms of minimizing sample contamination issues by using high purity polymer materials for sample collection and preparation, as well as discuss the differences between instrument and method limits of detection (LODs). Accepted and appropriate procedures for calculating method LODs are related to variability in instrument response and unavoidable environmental contamination during even the cleanest sample preparation. Adherence to such practices will help analysts avoid false positives and report results with a high level of confidence.
本教程的第1部分介绍了如何通过使用适当的个人分析实践,样品制备环境建议,在样品收集和制备过程中避免玻璃和低纯度石英与样品和标准品接触,以及在样品收集和制备过程中适当选择高纯度溶剂来最大限度地减少环境污染。第2部分继续讨论通过使用高纯度聚合物材料进行样品收集和制备来最大限度地减少样品污染问题,并讨论仪器和方法检测限(lod)之间的差异。计算方法lod的可接受和适当的程序与仪器响应的可变性和即使在最干净的样品制备过程中不可避免的环境污染有关。坚持这样的做法将有助于分析师避免误报,并以高水平的信心报告结果。
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引用次数: 0
Identifying Freshness of Shrimp Following Refrigeration Using Near-Infrared Hyperspectral Imaging 利用近红外高光谱成像技术鉴定冷藏后虾的新鲜度
IF 0.5 4区 化学 Q4 SPECTROSCOPY Pub Date : 2023-06-01 DOI: 10.56530/spectroscopy.kz7587y6
Ron Ye, Chunhong Liu, Daoliang Li, Yingyi Chen, Yuchen Guo, Qingling Duan
Shrimp tends to deteriorate during the refrigeration process. To monitor the freshness of shrimp during refrigeration, near-infrared (NIR) hyperspectral imaging was utilized to non-destructively identify the freshness of shrimp. In the process, three preprocessing methods (multivariate scatter correction [MSC], standard normal variate [SNV], and direct orthogonal signal correction [DOSC]) were employed to preprocess the full-wavelength spectral data, and three characteristic wavelength extraction algorithms (competitive adaptive reweighted sampling [CARS], and random forest [RF] simulated annealing [SA]) were used to extract the best-pre-processed data. Because extreme learning machine (ELM) and kernel extreme learning machine (KELM) are easily affected by parameters, ELM (based on teaching-learning-based optimization [TLBO]) and KELM (based on teaching-learning-based optimization [TLBO]) were proposed. In this study, four discriminant models (ELM, TLBO– ELM, KELM, and TLBO–KELM) were used for the full wavelength modeling analysis and the characteristic wavelength modeling analysis. In this work, the results of the final selected models are presented.
虾在冷藏过程中容易变质。为了监测虾在冷藏过程中的新鲜度,利用近红外(NIR)高光谱成像技术对虾的新鲜度进行无损鉴定。在此过程中,采用三种预处理方法(多变量散点校正[MSC]、标准正态变量[SNV]和直接正交信号校正[DOSC])对全波长光谱数据进行预处理,并采用三种特征波长提取算法(竞争自适应重加权采样[CARS]和随机森林[RF]模拟退火[SA])提取最佳预处理数据。由于极限学习机(ELM)和核极限学习机(KELM)容易受到参数的影响,提出了ELM(基于基于教学的优化[TLBO])和KELM(基于基于教学的优化[TLBO])。本研究采用ELM、TLBO - ELM、KELM和TLBO - KELM四个判别模型进行全波长建模分析和特征波长建模分析。在这项工作中,给出了最终选择的模型的结果。
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引用次数: 0
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Spectroscopy
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