Vibrational Spectroscopy最新文献_第7页

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

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub 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

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

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub 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

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

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub 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。

引用次数: 0

Serum Raman Spectroscopy – An exploratory study for detection of chronic obstructive pulmonary disease 血清拉曼光谱-慢性阻塞性肺疾病检测的探索性研究

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub Date: 2025-03-25 DOI: 10.1016/j.vibspec.2025.103798

Gautam Sharma , Priyanka Jadhav , Sampurno Banerjee , Debarghya Pratim Gupta , Mahesh Padukudru Anand , Koustav Ganguly , Sanjeeva Srivastava , C. Murali Krishna

Chronic obstructive pulmonary disease (COPD) is one of the leading causes of death worldwide, but our understanding of its pathophysiology is limited. COPD is a debilitating pathology distinguished by diminished pulmonary function and a rapid and persistent decline in overall well-being. Early diagnosis is critical in creating strategies for reducing risk factors and managing COPD consequences. The present study utilised Raman Spectroscopy (RS) to examine serum samples collected from three distinct male cohorts: healthy subjects, asymptomatic smokers, and patients diagnosed with COPD, with a sample size of 10 individuals per group. Given that biochemical alterations take place prior to morphological alterations, RS may be a useful technique for early diagnosis of any pathology. Spectral comparisons revealed a drop in lipid contents and an increase in protein content in the COPD group when compared to the healthy subjects (NR) and asymptomatic smokers (SN) thus showing the potential of RS to get insight into the disease state of COPD. Principal Component Analysis (PCA) and Principal Component-based Linear Discriminant Analysis (PC-LDA) revealed that the healthy group can be stratified from the COPD group with an 80 % accuracy, while the asymptomatic smokers’ group can be distinguished from the COPD group with 70 % accuracy. Multivariate Curve Resolution (MCR) analysis revealed significantly higher lipid component abundance in NR and SN groups, compared to COPD. Further investigation is warranted with well-characterized larger sample size to reduce the spectral misclassification. The results of the RS investigation have the potential to be useful in the early identification of COPD.

慢性阻塞性肺疾病（COPD）是世界范围内导致死亡的主要原因之一，但我们对其病理生理学的了解有限。慢性阻塞性肺病是一种使人衰弱的病理，其特征是肺功能减弱，整体幸福感迅速持续下降。早期诊断对于制定减少风险因素和管理COPD后果的策略至关重要。本研究利用拉曼光谱（RS）检测从三个不同的男性队列收集的血清样本：健康受试者、无症状吸烟者和诊断为慢性阻塞性肺病的患者，每组样本数量为10人。鉴于生化改变发生在形态学改变之前，RS可能是任何病理早期诊断的有用技术。光谱比较显示，与健康受试者（NR）和无症状吸烟者（SN）相比，COPD组的脂质含量下降，蛋白质含量增加，从而显示RS有可能深入了解COPD的疾病状态。主成分分析（PCA）和基于主成分的线性判别分析（PC-LDA）显示，将健康组与COPD组区分开来的准确率为80% %，将无症状吸烟者组与COPD组区分开来的准确率为70% %。多变量曲线分辨率（MCR）分析显示，与COPD相比，NR组和SN组的脂质成分丰度显著更高。进一步的研究需要更大的样本量来减少光谱的错误分类。RS调查的结果可能有助于COPD的早期识别。

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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

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub 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

Effect of aging on Raman spectroscopy analyses for flexible polyvinyl chloride 老化对柔性聚氯乙烯拉曼光谱分析的影响

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub Date: 2025-04-13 DOI: 10.1016/j.vibspec.2025.103805

Ali I. Al-Mosawi, Shaymaa Abbas Abdulsada

For polymers, including flexible polyvinyl chloride, aging processes play a crucial role in determining their long-term performance and function in various applications, especially those exposed to harsh environmental conditions. Aging effects are analyzed using several tools, including Raman spectroscopy, which is an effective tool for detecting molecular and structural changes in the polymer structure, providing a detailed analytical picture of the degradation behavior as a result of aging. The present study investigates the effect of aging on the structural properties of flexible PVC, taking into account the effect of sample thickness on the results of Raman spectroscopy. The results of 2 and 4 mm thick flexible PVC samples produced by extrusion, immediately after production and after one year of production, after being stored at room temperature without being exposed to harsh external conditions were analyzed to study natural aging. The characteristic Raman peaks associated with plasticizer leaching, chain splitting, and oxidation, as well as the SEM images, were analyzed and the obtained results correlated with the sample thickness. Thicker samples showed a lower rate of detectable chemical changes in the polymer structure, attributed to slower oxygen diffusion and lower chlorine release rate compared to thinner samples exposed to the same environmental conditions. Therefore, it is essential to consider the sample thickness factor in Raman spectroscopy analyses, as it greatly affects the sensitivity and interpretation of the results.

对于聚合物，包括柔性聚氯乙烯，老化过程在决定其长期性能和功能的各种应用中起着至关重要的作用，特别是那些暴露在恶劣环境条件下的应用。使用几种工具分析老化效应，包括拉曼光谱，这是检测聚合物结构中分子和结构变化的有效工具，提供了老化导致的降解行为的详细分析图。研究了老化对柔性聚氯乙烯结构性能的影响，并考虑了样品厚度对拉曼光谱结果的影响。对挤出生产的2和4 mm厚柔性PVC样品，在生产后立即和生产一年后，在室温下保存而不暴露于恶劣的外部条件后的结果进行分析，研究自然老化。分析了增塑剂浸出、链裂和氧化相关的特征拉曼峰以及SEM图像，并得出了与样品厚度相关的结果。与暴露在相同环境条件下的较薄样品相比，较厚的样品在聚合物结构中显示出较低的可检测化学变化速率，这归因于较慢的氧气扩散和较低的氯释放速率。因此，在拉曼光谱分析中必须考虑样品厚度因素，因为它极大地影响结果的灵敏度和解释。

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引用次数: 0

An automatic baseline correction method based on reweighted penalised least squares method for non-sensitive areas 一种基于加权惩罚最小二乘法的非敏感区域基线自动校正方法

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub Date: 2025-04-15 DOI: 10.1016/j.vibspec.2025.103806

Feng Zhang, Yang Yang, Dingyue Lian, Lin Li, Suping Zhao, Chaobo Chen

Baseline drift is a key problem in spectral analysis. The resolution of the baseline drift problem sets the stage for future spectral analyses. The baseline correction algorithm previously proposed by scholars may result in inaccurate correction in the presence of spectral overlap peak areas and noise interference, and they all have one or more parameters that need to be optimized by the user. Therefore, an Automatic baseline correction algorithm based on reweighted penalised least squares method for non-sensitive areas(NasPLS) was proposed. First, according to the High solution Transmission Molecular Absorption Database (HITRAN) and actual measurements of hydrocarbon gases, several non-sensitive areas appeared between 400 and 4000 wavenumbers. Then, based on the root mean square error(RMSE) values of the original baseline and the fitted baseline in the non-sensitive areas, the minimum RMSE is found to adapt to updating the smoothing parameters and select the optimal

λ

. Finally, the proposed NasPLS method was validated using simulated data and actual measured spectra of methane and ethane, the NasPLS achieves precise baseline correction in the presence of noise interference in simulated data. The results of experimental measurements show that the proposed method can accurately perform baseline corrections in complex situations.

基线漂移是频谱分析中的一个关键问题。基线漂移问题的解决为未来的光谱分析奠定了基础。学者之前提出的基线校正算法在存在频谱重叠峰区和噪声干扰的情况下，可能会导致校正不准确，并且都有一个或多个参数需要用户进行优化。为此，提出了一种基于非敏感区域重加权惩罚最小二乘法（NasPLS）的自动基线校正算法。首先，根据高溶液透射分子吸收数据库（HITRAN）和烃类气体的实际测量，在400到4000波数之间出现了几个非敏感区域。然后，根据原始基线和非敏感区域拟合基线的均方根误差（RMSE）值，找到适合更新平滑参数的最小均方根误差，选择最优λ；最后，利用模拟数据和实际测量的甲烷和乙烷光谱对该方法进行了验证，在模拟数据中存在噪声干扰的情况下，该方法实现了精确的基线校正。实验测量结果表明，该方法可以在复杂情况下准确地进行基线校正。

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引用次数: 0

Pharmaceutical evaluation of magnesium oxide fine granule formulation for conversion to magnesium hydroxide owing to humidification by near-infrared spectroscopy 近红外光谱法评价加湿转化为氢氧化镁的氧化镁细粒制剂的药学价值

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub Date: 2025-03-28 DOI: 10.1016/j.vibspec.2025.103801

Yoshihisa Yamamoto , Mayo Mitani , Toshiro Fukami , Tatsuo Koide

In this study, we evaluated the changes in near-infrared (NIR) spectra of heavy MgO (100 % MgO; H_MgO) fine granules formulations when stored under humidified conditions. The H_MgO formulations are often mixed with other powdered formulations in clinical practice. In all H_MgO formulations, the peaks at approximately 7350 cm⁻¹ and 7150 cm⁻¹ increased, whereas the peak at approximately 7300 cm⁻¹ decreased depending on the storage period under humidified conditions. Furthermore, slight enhancement of the peaks around 7250 cm⁻¹ and 7200 cm⁻¹ was also observed. These peak changes are attributed to the three-dimensional structure of magnesium hydroxide (Mg(OH)₂) produced by humidification. Subsequently, we evaluated the changes in the NIR spectrum of H_MgO after mixing with 10 % water. The time required for the peak change to appear was shorter than that for storage under humidified conditions. Furthermore, the peaks around 7350 cm⁻¹ , 7250 cm⁻¹ , and 7150 cm⁻¹ were clearly enhanced, and the peak around 7300 cm⁻¹ disappeared immediately after the addition of water. These results suggest that although Mg(OH)₂ is produced when H_MgO is mixed with water, the rate and mechanism of production differ from those observed under humidified storage. The presence of Mg(OH)₂ generated by humidified storage or by mixing with water may affect the stability and water solubility of concomitant pharmaceutical formulations that are sensitive to an alkaline environment. The findings of this study provide useful insights from both fundamental and medical perspectives, and they suggest that NIR spectroscopy, which allows rapid and non-destructive measurements, is effective for these evaluations.

在这项研究中，我们评估了重MgO(100 % MgO；H_MgO)细颗粒配方在加湿条件下储存。在临床实践中，H_MgO制剂常与其他粉末状制剂混合使用。在所有的H_MgO配方中，大约7350 cm⁻¹ 和7150 cm⁻¹ 的峰值增加了，而大约7300 cm⁻¹ 的峰值随着在潮湿条件下的储存时间的延长而减少。此外，还观察到7250 cm⁻¹ 和7200 cm⁻¹ 附近的峰值略有增强。这些峰值变化归因于湿化产生的氢氧化镁（Mg(OH) 2）的三维结构。随后，我们评估了H_MgO与10 %水混合后的近红外光谱变化。出现峰变所需的时间比在加湿条件下储存所需的时间短。此外，7350 cm⁻¹ 、7250 cm⁻¹ 和7150 cm⁻¹ 附近的高峰明显增强，7300 cm⁻¹ 附近的高峰在加水后立即消失。这些结果表明，虽然H_MgO与水混合会产生Mg(OH) 2，但产生的速度和机制与湿化储存不同。加湿储存或与水混合产生的Mg(OH) 2的存在可能会影响对碱性环境敏感的伴随药物配方的稳定性和水溶性。这项研究的结果从基础和医学的角度提供了有用的见解，它们表明，近红外光谱，允许快速和非破坏性的测量，是有效的这些评估。

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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

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub 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

Ensure the authenticity of antibiotic vials: An independent testing protocol using attenuated total reflection infrared spectroscopy and Raman spectroscopy 确保抗生素小瓶的真实性：使用衰减全反射红外光谱和拉曼光谱的独立检测方案

IF 2.7 3区化学 Q2 CHEMISTRY, ANALYTICAL

Vibrational Spectroscopy

Pub Date : 2025-05-01 Epub Date: 2025-04-07 DOI: 10.1016/j.vibspec.2025.103803

Ahmed M. Ibrahim, Lamiaa A. Hassan

The burgeoning global pharmaceutical market has witnessed a concurrent surge in counterfeit drug proliferation, particularly in developing countries. Counterfeit antibiotics pose a significant threat to public health, potentially leading to treatment failures, antibiotic resistance, and even fatalities. This study presents an innovative independent testing protocol employing Raman spectroscopy and attenuated total reflection infrared spectroscopy (ATR-IR) for the rapid and accurate detection of counterfeit antibiotic vials. These rapid, eco-friendly, and non-destructive techniques enable the acquisition of critical information about the analyzed samples. However, while ATR-IR preserves the chemical composition and structural integrity of the sample, physical contact with the ATR crystal may prevent complete sample recovery. The combination of ATR-IR and Raman spectroscopy leverages their distinct analytical principles ATR-IR detecting polar asymmetric vibrations (dipole moment variations) and Raman identifying symmetric vibrations (polarizability changes) to provide a robust and reliable solution for detecting counterfeit antibiotics. Both Raman spectroscopy and ATR-IR demonstrated exceptional precision and specificity of 100 %, underscoring the model remarkable reliability in counterfeit classification (all counterfeit samples were successfully rejected). Fluorescence backgrounds in Raman spectroscopy were mitigated by employing a 1064 nm laser wavelength, enhancing its applicability for complex matrices. Our Independent Testing Protocol presents a promising solution to the complex issue of counterfeit antibiotic vial detection. By synergizing the strengths of Raman spectroscopy and ATR-IR, we achieve a comprehensive and reliable assessment of antibiotic vials, thereby contributing to patient safety and public health protection.

蓬勃发展的全球医药市场同时见证了假药扩散的激增，特别是在发展中国家。假冒抗生素对公众健康构成重大威胁，可能导致治疗失败、抗生素耐药性，甚至死亡。本研究提出了一种创新的独立检测方案，采用拉曼光谱和衰减全反射红外光谱（ATR-IR）快速准确地检测假冒抗生素小瓶。这些快速、环保和非破坏性的技术可以获得有关分析样品的关键信息。然而，虽然ATR- ir保留了样品的化学成分和结构完整性，但与ATR晶体的物理接触可能会阻止样品的完全回收。ATR-IR和拉曼光谱的结合利用其独特的分析原理，ATR-IR检测极性不对称振动（偶极矩变化）和拉曼识别对称振动（极化性变化），为检测假冒抗生素提供强大可靠的解决方案。拉曼光谱和ATR-IR都显示出100 %的卓越精度和特异性，强调了该模型在假冒产品分类方面的卓越可靠性（所有假冒样品都被成功拒绝）。采用1064 nm波长的激光减轻了拉曼光谱中的荧光背景，增强了其对复杂矩阵的适用性。我们的独立检测协议提出了一个有希望的解决方案，以假冒抗生素瓶检测的复杂问题。通过将拉曼光谱和ATR-IR的优势协同起来，我们实现了抗生素小瓶的全面可靠评估，从而为患者安全和公众健康保护做出了贡献。

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引用次数: 0