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Reduction with zinc — Impact on the determination of nitrite and nitrate ions using microfluidic paper-based analytical devices 锌还原--对使用微流控纸质分析装置测定亚硝酸盐和硝酸盐离子的影响
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-08-10 DOI: 10.1016/j.talo.2024.100347
Mika I. Umeda , Kaewta Danchana , Takatoshi Fujii , Eiichi Hino , Yusuke Date , Kaoru Aoki , Takashi Kaneta

We used a microfluidic paper-based analytical device (μPAD) to investigate the influence that zinc reduction exerts on the determination of nitrite and nitrate ions in natural water samples. The μPAD consists of layered channels for the reduction of nitrate to nitrite with zinc powder and the subsequent detection of nitrite with Griess reagent. The amount of zinc, number of layers, and reaction time for the reduction were optimized to obtain an intense signal for nitrate. Initially, the sensitivity to nitrate corresponded to 55% that of nitrite, which implied an incomplete reduction. We found, however, that zinc decreased the sensitivity to nitrite in both the μPAD and spectrophotometry. The sensitivity to nitrite was decreased by 48% in spectrophotometry and 68% in the μPAD following the reaction with zinc. One of the reasons for the decreased sensitivity is attributed to the production of ammonia, as we elucidated that both nitrite and nitrate produced ammonia via the reaction with zinc. The results suggest that the total concentration of nitrite and nitrate must be corrected by constructing a calibration curve for nitrite with zinc, in addition to developing curves for nitrate with zinc and for nitrite without zinc. Using these calibration curves, the absorbance at different concentration ratios of nitrite and nitrate ions could be reproduced via calculation using the calibration curves with zinc for nitrite and nitrate. Eventually, the developed μPAD was applied to the determination of nitrite and nitrate ions in natural water samples, and the results were compared with those using a conventional spectrophotometric method. The results of the μPAD are in good agreement with those of conventional spectrophotometry, which suggests that the μPAD is reliable for the measurement of nitrite and nitrate ions in natural water samples.

我们利用微流体纸基分析装置(μPAD)研究了锌还原对天然水样中亚硝酸盐和硝酸根离子测定的影响。μPAD 由分层通道组成,用于用锌粉将硝酸盐还原成亚硝酸盐,然后用格里丝试剂检测亚硝酸盐。对锌的用量、层数和还原反应时间进行了优化,以获得强烈的硝酸盐信号。最初,对硝酸盐的灵敏度为亚硝酸盐的 55%,这意味着还原不完全。但我们发现,锌降低了μPAD和分光光度法对亚硝酸盐的灵敏度。与锌反应后,分光光度法对亚硝酸盐的敏感性降低了 48%,μPAD 降低了 68%。灵敏度降低的原因之一是氨的产生,因为我们发现亚硝酸盐和硝酸盐都会通过与锌的反应产生氨。结果表明,亚硝酸盐和硝酸盐的总浓度必须通过构建一条含锌亚硝酸盐的校准曲线来校正,此外还必须绘制含锌硝酸盐和不含锌亚硝酸盐的曲线。利用这些校准曲线,通过计算亚硝酸盐和硝酸盐的含锌校准曲线,可以再现亚硝酸盐和硝酸盐离子在不同浓度比时的吸光度。最后,将开发的 μPAD 应用于天然水样中亚硝酸盐和硝酸盐离子的测定,并将结果与传统的分光光度法进行了比较。结果表明,μPAD 与传统分光光度法的结果非常吻合,这表明μPAD 可以可靠地测定天然水样中的亚硝酸盐和硝酸盐离子。
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引用次数: 0
Comparison of head space solid phase micro extraction with conventional and comprehensive gas chromatography mass spectrometry for volatile profiling of Irish whiskey 用于爱尔兰威士忌挥发性成分分析的顶空固相微萃取与常规和综合气相色谱质谱法的比较
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-07-17 DOI: 10.1016/j.talo.2024.100346
Thomas J. Kelly , David T. Mannion , Christine O'Connor , Kieran N. Kilcawley

Whiskey is a traditional distilled product produced on the island of Ireland that is currently experiencing a major expansion in export volume. Different styles of Irish whiskey exist, however only some very limited published information exists on the volatile congener profile of the different styles of Irish whiskey. Such information is potentially indispensable from a quality, flavour and authenticity perspective. As gas chromatography is the established analytical method of choice to identify volatile congeners, this study compared headspace-solid phase microextraction (HS-SPME) using conventional gas chromatography single quadrupole mass spectrometry, to HS-SPME and HS-SPME-Arrow using comprehensive two-dimensional gas chromatography (GC×GC) modulated using reverse flow in tandem with time-of-flight mass spectrometry (TOFMS) detection. Six representative Irish whiskey samples were evaluated consisting of new make spirit and mature whiskies representing Single Malts, Pot Stills and Blends. The number of volatile congeners identified in these samples by HS-SPME/HS-SPME Arrow GC×GC-TOFMS was approximately twice that detected by conventional HS-SPME GCMS. In total 145 unique individual volatile congeners, excluding ethanol were identified, with the majority consisting of esters, but also benzenes, alcohols, aldehydes, terpenoids, furans, ketones, alkanes, alkenes, norisoprenoids, acetals, acids, lactones and phenols. The use of HS-SPME Arrow GC×GC-TOFMS significantly enhances the number of volatile congeners that can be identified and therefore provides much more information that can convey insights into product quality, consistency, flavour and also for authentication purposes.

威士忌是爱尔兰岛上生产的一种传统蒸馏产品,目前出口量正在大幅增长。爱尔兰威士忌有不同的风格,但关于不同风格的爱尔兰威士忌的挥发性同系物概况,目前仅有一些非常有限的公开信息。从质量、风味和真实性的角度来看,这些信息可能是不可或缺的。由于气相色谱法是鉴别挥发性同系物的首选分析方法,因此本研究将使用传统气相色谱单四极杆质谱法的顶空固相微萃取 (HS-SPME) 与使用综合二维气相色谱 (GC×GC) 的 HS-SPME 和 HS-SPME-Arrow 与使用反向流串联飞行时间质谱 (TOFMS) 检测的 HS-SPME 和 HS-SPME-Arrow 进行了比较。对六种具有代表性的爱尔兰威士忌样品进行了评估,其中包括新酿酒和成熟威士忌,分别代表单一麦芽威士忌、蒸馏威士忌和混合威士忌。通过 HS-SPME/HS-SPME Arrow GC×GC-TOFMS 在这些样品中鉴定出的挥发性同系物数量约为传统 HS-SPME GCMS 检测到的同系物数量的两倍。除乙醇外,总共鉴定出 145 种独特的挥发性同系物,其中大部分是酯类,但也包括苯、醇、醛、萜类、呋喃、酮、烷、烯、去甲异戊烯、乙醛、酸、内酯和酚。HS-SPME Arrow GC×GC-TOFMS 的使用大大增加了可鉴定的挥发性同系物的数量,因此可提供更多的信息,有助于深入了解产品质量、一致性、风味以及鉴定目的。
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引用次数: 0
Rapid classification of rice according to storage duration via near-infrared spectroscopy and machine learning 通过近红外光谱和机器学习,根据储存时间对大米进行快速分类
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-07-14 DOI: 10.1016/j.talo.2024.100343
Chen Zhai , Wenxiu Wang , Man Gao , Xiaohui Feng , Shengjie Zhang , Chengjing Qian

Rice is the most important staple crop for more than half of the world's population. As rice quality can deteriorate during storage, methods that can effectively classify rice according to its storage duration are essential. However, existing methods of assessing rice storage time are time-consuming, laborious, and incompatible with modern industrial processing technologies. Therefore, we investigated the ability of near-infrared spectroscopy combined with machine learning algorithms to distinguish rice storage duration. A total of 482 rice samples were analyzed, which included 74, 100, and 308 samples produced during 2015–2016, 2017–2018, and 2020–2021, respectively. Five pre-processing methods were initially applied to the spectra to enhance the accuracy of the discrimination model. Subsequently, two-dimensional correlation spectroscopy and competitive adaptive reweighted sampling (CARS) were used to extract the characteristic spectra associated with storage time. Finally, three pattern recognition methods (K-nearest neighbor analysis, linear discriminant analysis, and least squares support vector machine (LS-SVM)) were compared for their effectiveness in constructing classification models. The results indicated that the best model for identifying the storage duration of rice was established after spectral pre-processing with the standard normal variate and first derivative, using the CARS algorithm to select feature wavelengths, and applying the LS-SVM modeling method, which together yielded correct identification rates of 99.72 % and 91.67 % for the calibration and validation sets, respectively. Thus, we propose near-infrared spectroscopy coupled with machine learning algorithms as an effective approach for classifying rice according to storage duration, which can facilitate evaluations of rice freshness in the market.

大米是世界上一半以上人口最重要的主食作物。由于大米在储存过程中质量会下降,因此根据储存时间对大米进行有效分类的方法至关重要。然而,现有的大米储存时间评估方法费时、费力,而且与现代工业加工技术不兼容。因此,我们研究了近红外光谱与机器学习算法相结合来区分大米储藏时间的能力。共分析了 482 份大米样品,其中包括 2015-2016 年、2017-2018 年和 2020-2021 年分别生产的 74 份、100 份和 308 份样品。最初对光谱采用了五种预处理方法,以提高判别模型的准确性。随后,使用二维相关光谱法和竞争性自适应再加权采样法(CARS)提取与存储时间相关的特征光谱。最后,比较了三种模式识别方法(K-近邻分析、线性判别分析和最小二乘支持向量机(LS-SVM))在构建分类模型方面的有效性。结果表明,在使用标准正态变分和一阶导数进行光谱预处理、使用 CARS 算法选择特征波长并应用 LS-SVM 建模方法后,建立了识别水稻储藏期的最佳模型,在校准集和验证集上的正确识别率分别为 99.72 % 和 91.67 %。因此,我们建议将近红外光谱仪与机器学习算法相结合,作为一种根据储存时间对大米进行分类的有效方法,从而促进市场上对大米新鲜度的评估。
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引用次数: 0
Phage based biosensors: Enhancing early detection of emerging pathogens in diagnostics 基于噬菌体的生物传感器:加强诊断中对新兴病原体的早期检测
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-07-14 DOI: 10.1016/j.talo.2024.100345
Pooja Sachdeva , Gopal Nath , Utkarsh Jain

Global health is seriously threatened by an increase in antibiotic resistance among ESKAPE pathogens- E- E. faecium, S- S.aureus, K- K.pneumoniae, A-A.baumannii, P- P.aeruginosa, and E-Enterobacter. The resistance of many bacteria to traditional antibiotics is increasing, making the search for novel approaches critical. In order to minimize the effect of these diseases, early detection, diagnosis, and treatment are important. However, there are drawbacks to traditional detection techniques such molecular-based, biochemical, and microbiological assays. These include the inability to detect on-site, as well as their time-consuming, expensive, and labour-intensive nature. Viral agents that target bacteria exclusively, known as bacteriophages, have shown promise in combating over infections resistant to antibiotics. Bacteriophage-based biosensors are adaptable to many environmental conditions and offer special features such as host specificity and ability to identify active infections. They're very accurate, very specific, and have quick assay times, which makes them beneficial tools for detection. Also, phages are more easily produced than antibodies and can withstand high pH, temperature, and chemical solvents. The potential of bacteriophage-based biosensors in the fight against ESKAPE pathogens is highlighted by this review. Bacteriophage-based biosensors provide simplified detection processes in contrast to conventional approaches, which makes them invaluable in environmental and clinical situations. Numerous platforms, including electrochemical, magnetoelastic, quartz crystal microbalance, and surface plasmon resonance sensors, being investigated for their potential use to detect pathogenic bacteria in a range of sample types.

ESKAPE病原体(E-粪肠球菌、S-金黄色葡萄球菌、K-肺炎双球菌、A-鲍曼尼杆菌、P-绿脓杆菌和E-肠杆菌)对抗生素的耐药性增加严重威胁着全球健康。许多细菌对传统抗生素的耐药性正在增加,因此寻找新方法变得至关重要。为了将这些疾病的影响降至最低,早期检测、诊断和治疗非常重要。然而,传统检测技术(如分子检测、生化检测和微生物检测)存在一些缺点。这些缺点包括无法现场检测,以及耗时、昂贵和劳动密集型。专门针对细菌的病毒制剂(即噬菌体)在抗击对抗生素产生抗药性的过度感染方面大有可为。基于噬菌体的生物传感器可适应多种环境条件,并具有宿主特异性和识别活动感染的能力等特殊功能。它们非常准确、特异,检测时间短,是检测的有利工具。此外,噬菌体比抗体更容易生产,能承受高 pH 值、高温和化学溶剂。本综述强调了基于噬菌体的生物传感器在抗击 ESKAPE 病原体方面的潜力。与传统方法相比,基于噬菌体的生物传感器简化了检测过程,这使其在环境和临床应用中具有重要价值。目前正在研究包括电化学、磁弹性、石英晶体微天平和表面等离子体共振传感器在内的多种平台,以确定它们是否可用于检测各种类型样品中的致病细菌。
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引用次数: 0
Measurement uncertainty revealed: The impacts of Certified Reference Material (CRM) on cannabinoid concentrations in the cannabis testing industry 测量不确定性的揭示:认证标准物质 (CRM) 对大麻检测行业大麻素浓度的影响
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-07-10 DOI: 10.1016/j.talo.2024.100344
Stephen Goldman

Potency testing in the cannabis industry is one of the most important tests currently performed. Due to its financial importance, there exists a lot of pressure to achieve potency values that are as high as possible, while staying within the realm of what is morally correct to perform. This paper explains how potency testing is achieved and how differences due to lack of standardization may exist. The paper then explores measurement error, or uncertainty, and suggests reference material may be the largest contributor to this uncertainty in the market today.

大麻行业的药效测试是目前最重要的测试之一。由于其经济上的重要性,大麻行业面临着很大的压力,既要达到尽可能高的效力值,又要保持在道德上正确的范围内。本文解释了药效测试是如何实现的,以及由于缺乏标准化而导致的差异是如何存在的。然后,本文探讨了测量误差或不确定性,并指出参考资料可能是目前市场上造成这种不确定性的最大因素。
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引用次数: 0
Emerging techniques for the trace elemental analysis of plants and food-based extracts: A comprehensive review 用于植物和食品提取物痕量元素分析的新兴技术:综述
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-06-29 DOI: 10.1016/j.talo.2024.100341
Hemant Rawat , Shahnawaz Ahmad Bhat , Daljeet Singh Dhanjal , Rajesh Singh , Yashika Gandhi , Sujeet K. Mishra , Vijay Kumar , Santosh K. Shakya , Ch Venkata Narasimhaji , Arjun Singh , Ravindra Singh , Rabinarayan Acharya

This comprehensive review investigates the dynamic landscape of trace elemental analysis methodologies applied to plants and food-based extracts. The exploration spans from the inception of techniques to the latest procedures, contributing to heightened precision and sensitivity in elemental detection. According to the WHO, herbal plants and medicine from varied soil compositions serve as crucial therapeutic agents for 70–80 % of the world's population. Yet, their susceptibility to trace element toxicity poses a significant risk to human health. Rising population and increased food demands have led to environmental pollution, contaminating the food chain through unintended activities like industrialization, mining, and pesticide production. The elemental composition of plants and derived extracts is central to comprehending nutritional profiles, evaluating product quality, and ensuring food safety. Methodological advancements, progressing from manual procedures to sophisticated technologies such as X-ray fluorescence (XRF), neutron activation analysis (NAA), inductively coupled plasma optical emission spectroscopy (ICP OES), and inductively coupled plasma mass spectrometry (ICP-MS), are delineated. Recent strides in paper-based electrochemical sensors are highlighted for their distinctive capabilities and elucidation of associated advantages and limitations.

Moreover, the review delves into innovative sample preparation methodologies, encompassing microwave-assisted digestion and solid-phase microextraction, to amplify the efficiency of elemental extraction and subsequent analysis. Integrating data analytics and machine learning in elucidating complex elementary datasets is explored, underscoring the potential for heightened accuracy and automation in trace elemental analysis. This review compiles literature data, summarizing sample preparation methods for various herbal parts (roots, soil, stems, bark, fruits, food). Standard protocols from WHO, United States Pharmacopeia-National Formulary (USP-FR), Ayurveda, Yoga and Naturopathy, Unani, Siddha, and Homeopathy (AYUSH) are considered. Lead, Cadmium, Mercury, and Arsenic are the primary toxic elements of concern in herbal medicines. This review furnishes valuable insights tailored for researchers, analysts, and policymakers actively involved in advancing the domain of trace elemental analysis in plants and food-based extract.

这篇综合综述探讨了应用于植物和食品提取物的痕量元素分析方法的动态发展。探讨的内容涵盖了从最初的技术到最新的程序,有助于提高元素检测的精度和灵敏度。根据世界卫生组织的数据,来自不同土壤成分的草本植物和药物是世界上 70-80% 人口的重要治疗药物。然而,它们对微量元素毒性的敏感性对人类健康构成了重大风险。人口增长和食品需求增加导致环境污染,工业化、采矿和农药生产等意外活动污染了食物链。植物及其提取物的元素组成是了解营养成分、评估产品质量和确保食品安全的核心。研究方法从手工操作发展到 X 射线荧光 (XRF)、中子活化分析 (NAA)、电感耦合等离子体光发射光谱分析 (ICP OES) 和电感耦合等离子体质谱分析 (ICP-MS) 等先进技术。此外,综述还深入探讨了创新的样品制备方法,包括微波辅助消化和固相微萃取,以提高元素提取和后续分析的效率。此外,还探讨了在阐明复杂的基本数据集时整合数据分析和机器学习的问题,强调了提高痕量元素分析的准确性和自动化的潜力。本综述汇编了文献数据,总结了不同草药部位(根、土壤、茎、树皮、果实、食物)的样品制备方法。考虑了世界卫生组织、美国药典-国家处方集 (USP-FR)、阿育吠陀、瑜伽和自然疗法、尤那尼、悉达和顺势疗法 (AYUSH) 的标准方案。铅、镉、汞和砷是草药中主要的有毒元素。本综述为积极参与植物和食品提取物中微量元素分析的研究人员、分析师和决策者提供了宝贵的见解。
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引用次数: 0
Authentication of honey origin and harvesting year based on Raman spectroscopy and chemometrics 基于拉曼光谱和化学计量学的蜂蜜产地和采收年份鉴定
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-06-26 DOI: 10.1016/j.talo.2024.100342
Maria David , Dana Alina Magdas

The false declaration of honey authenticity requires the use of rapid and efficient analytical tools in order to be detected. In this study, the use of a green, rapid and emerging approach for food authentication, FT-Raman spectroscopy, proved to obtain reliable and efficient honey botanical and harvesting year differentiation models, when the spectroscopic data was processed by employing a supervised statistical method, namely Partial Least Squares Discriminant Analysis (PLS-DA). The peaks and bands present in the Raman spectra were discussed based on honey composition. In order to increase the efficiency of the models, different preprocessing methods were used and a variable reduction step was employed. The new authentication approach is capable of distinguishing among four botanical sources and two harvesting periods of honey with a correct prediction rate higher than 97 %. The Raman markers that proved to contribute the most to the discrimination were correlated with the honey composition.

蜂蜜真伪的虚假声明需要使用快速有效的分析工具才能被发现。在这项研究中,使用了一种绿色、快速和新兴的食品鉴定方法--傅立叶变换拉曼光谱法,通过使用有监督的统计方法(即偏最小二乘判别分析法(PLS-DA))处理光谱数据,证明可以获得可靠、高效的蜂蜜植物学和收获年份区分模型。根据蜂蜜成分对拉曼光谱中出现的峰和带进行了讨论。为了提高模型的效率,使用了不同的预处理方法,并采用了减少变量的步骤。新的鉴定方法能够区分蜂蜜的四种植物来源和两个收获期,预测正确率高于 97%。事实证明,对鉴别贡献最大的拉曼标记与蜂蜜成分相关。
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引用次数: 0
A comparative study of graphene-based electrodes for electrochemical detection of visceral leishmaniasis in symptomatic and asymptomatic patients 用于电化学检测有症状和无症状患者内脏利什曼病的石墨烯基电极比较研究
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-06-22 DOI: 10.1016/j.talo.2024.100339
Beatriz R. Martins , Cristhianne Molinero R. Andrade , Guilherme F. Simão , Rhéltheer de Paula Martins , Luana Barbosa Severino , Sarah Cristina Sato Vaz Tanaka , Loren Q. Pereira , Marcos Vinicius da Silva , Fernanda Bernadelli de Vito , Carlo José Freire de Oliveira , Helio Moraes de Souza , Anderson Barbosa Lima , Virmondes Rodrigues Júnior , José Roberto Siqueira Junior , Renata Pereira Alves

Background

Visceral Leishmaniasis is a neglected tropical disease with a high rate of infection and mortality in affected areas. Around 50,000 to 90,000 new cases of visceral leishmaniasis (VL) are estimated every year. Individuals asymptomatic for the disease should also be considered in epidemiological surveillance of the disease, as they can help spread the parasite. Thus, the development of low-cost diagnosis methods that allow the identification of infected and asymptomatic individuals is required, especially in developing countries where this disease is endemic.

Results

In this work, we developed an immunosensor for recognizing anti-Leishmania antibodies in asymptomatic individuals and avoiding cross-reaction with Chagas disease (CD). For that, we used carbon-based screen-printed electrodes, modified with graphene oxide and gold. Reproducibility was assessed by calculating the relative standard deviation (RSD < 5 %) from cyclic voltammograms of [Fe(CN)6]3-/4− using three different electrodes, screen-printed carbon electrodes (DPR-110) and graphene modified screen-printed electrodes (DPR-110 GPH) were purchased from DropSens (Oviedo, Asturias, Spain).

Significance

As an electrochemical methodology, we use cyclic voltammetry. After the tests were carried out, we considered that carbon electrodes adsorbed with reduced graphene oxide and modified with gold nanoparticles were the best platforms for detecting anti-Leishmania antibodies. In the study carried out, the limit of quantification (LOQ) for anti-Leishmania antibodies was established at 16.75 mg/mL, while the limit of detection (LOD) was 5.58 mg/mL. These limits indicate the minimum antibody concentration values that can be quantified and detected accurately and reliably in the analyzed sera.

背景内脏利什曼病是一种被忽视的热带疾病,在疫区的感染率和死亡率都很高。据估计,内脏利什曼病(VL)每年新增病例约 50,000 至 90,000 例。在对该疾病进行流行病学监测时,还应考虑无症状的人,因为他们可能帮助传播寄生虫。因此,特别是在这种疾病流行的发展中国家,需要开发能够识别感染者和无症状者的低成本诊断方法。结果在这项工作中,我们开发了一种免疫传感器,用于识别无症状者体内的抗利什曼病抗体,并避免与恰加斯病(CD)发生交叉反应。为此,我们使用了用氧化石墨烯和金修饰的碳基丝网印刷电极。重复性是通过计算使用三种不同电极绘制的[Fe(CN)6]3-/4-循环伏安图的相对标准偏差(RSD < 5 %)来评估的,这三种电极是丝网印刷碳电极(DPR-110)和石墨烯修饰丝网印刷电极(DPR-110 GPH),均购自 DropSens 公司(西班牙,阿斯图里亚斯,奥维耶多)。经过测试,我们认为吸附了还原氧化石墨烯并修饰了金纳米颗粒的碳电极是检测抗利什曼病抗体的最佳平台。在所进行的研究中,抗利什曼病抗体的定量限(LOQ)被确定为 16.75 mg/mL,而检测限(LOD)为 5.58 mg/mL。这些限值表明在分析的血清中可以准确可靠地定量和检测的最小抗体浓度值。
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引用次数: 0
Sensitive and selective colorimetric sensor detection of Sn (II): An aqueous, paper, and gel-based method by green biomimetic silver nanoparticles 灵敏和选择性比色传感器检测锡 (II):基于绿色仿生银纳米颗粒的水基、纸基和凝胶基方法
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-06-21 DOI: 10.1016/j.talo.2024.100340
Mariha Zulfa Risana , Sigit Priatmoko , Indri Yati , Zetryana Puteri Tachrim , Agustina Sus Andreani

Tin contamination in waters due to mining and natural activities in high concentrations can threaten human health. This research presents the development of a sensitive and selective colorimetric sensor in aqueous, paper, and gel-based to detect Sn2+. The development of such sensors is promising, with attractive advantages such as intense color, fast naked-eye response, and simple continuous fabrication. The addition of Sn2+ ions will change the color of the medium because curcumin (Cur) interacts with Sn2+, causing a decrease in free Cur, silver nanoparticles (AgNPs) becoming less stable, and a change in particle size. Colorimetric changes in Sn2+ were achieved by visual inspection within 10 min for aqueous-based and 20 min for paper and gel-based. The good linear relationship (R2 = 0.9999) between Sn2+ and Δ absorption with a detection limit of up to 66.99 µg/L. This method is relatively scalable in determining Sn2+ and shows good recovery between 80 and 105 %. This colorimetric sensor gives good sensitivity to Sn2+ metal ions which is expected to become the basic technology for developing in-situ sensors to monitor Sn2+ levels in tin industrial waste.

由于采矿和自然活动造成的高浓度锡污染会威胁人类健康。本研究介绍了一种灵敏且具有选择性的水基、纸基和凝胶基比色传感器,用于检测 Sn2+。这类传感器具有色彩鲜艳、肉眼反应迅速、连续制造简单等诱人优势,开发前景广阔。Sn2+ 离子的加入会改变介质的颜色,因为姜黄素(Cur)会与 Sn2+ 发生作用,导致游离的姜黄素减少、银纳米粒子(AgNPs)变得不稳定以及粒度发生变化。通过目测,水基和纸基分别在 10 分钟和 20 分钟内实现了 Sn2+ 的色度变化。Sn2+ 与 Δ 吸收之间具有良好的线性关系(R2 = 0.9999),检测限高达 66.99 µg/L。该方法在测定 Sn2+ 方面具有较强的可扩展性,回收率在 80% 到 105% 之间。这种比色传感器对 Sn2+ 金属离子具有良好的灵敏度,有望成为开发原位传感器监测锡工业废物中 Sn2+ 含量的基本技术。
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引用次数: 0
Analysis of major cannabinoids using Raman microscopy, density functional theory, chemometrics and a novel artificial intelligence approach 利用拉曼显微镜、密度泛函理论、化学计量学和新型人工智能方法分析主要大麻素
IF 4.1 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2024-06-20 DOI: 10.1016/j.talo.2024.100337
Jose Grijalva , Ting-Yu Huang , Jorn Yu , Patrick Buzzini , Darren Williams , J. Tyler Davidson , Geraldine Monjardez

With a rise in the prominence of cannabis usage, due to its widespread availability and varying legal status, there has been an increased emphasis on the differentiation of cannabinoids present within cannabis using various analytical techniques. The present study aimed to exploit the capability of Raman microscopy to collect high-quality spectra of seven cannabinoid analytical standards, followed by their classification using linear discriminant analysis (LDA) and a novel transfer learning approach. Additionally, the experimental Raman spectra of delta-9-tetrahydrocannabinol (Δ9-THC), cannabidiol (CBD), and cannabichromene (CBC) were compared to simulated spectra from density functional theory calculations (DFT) to connect the spectral features to the underlying vibrational motions. A microscopical approach enabled the determination of the optimal sampling areas to collect Raman spectra for the nonacidic and acidic cannabinoids. An initial visualization of the data using principal component analysis (PCA) confirmed the spectral differences observable by visual comparisons of the spectra of the cannabinoid standards. The application of LDA implemented with a 5-fold cross-validation with 10 repeats, resulted in a classification accuracy of 99.83 %. For the transfer learning approach, the artificial intelligence (AI) model training was conducted in less than 10 min in a graphical processing unit (GPU) environment. All seven cannabinoids were successfully classified into respective classes based on scalograms transformed from Raman spectra, with 100 % classification accuracy. The average prediction probability for correct classification was 99.31 %. The classification outcome provided by the AI model included both prediction labels and probability, which provided a comprehensive evaluation of the samples.

由于大麻的广泛供应和不同的法律地位,大麻的使用日益突出,因此人们越来越重视利用各种分析技术对大麻中的大麻素进行区分。本研究旨在利用拉曼显微镜的能力收集七种大麻素分析标准的高质量光谱,然后利用线性判别分析(LDA)和新型迁移学习方法对其进行分类。此外,还将δ-9-四氢大麻酚(Δ9-THC)、大麻二酚(CBD)和大麻色烯(CBC)的实验拉曼光谱与密度泛函理论计算(DFT)的模拟光谱进行了比较,以便将光谱特征与基本振动运动联系起来。采用显微镜方法确定了收集非酸性和酸性大麻素拉曼光谱的最佳取样区域。使用主成分分析(PCA)对数据进行初步可视化,证实了通过目测比较大麻素标准物质的光谱可以观察到的光谱差异。应用 LDA 进行 10 次重复的 5 倍交叉验证后,分类准确率达到 99.83%。在迁移学习方法中,人工智能(AI)模型的训练是在图形处理器(GPU)环境下进行的,用时不到 10 分钟。根据从拉曼光谱转换而来的扫描图,所有七种大麻素都成功地被归入了各自的类别,分类准确率达到 100%。正确分类的平均预测概率为 99.31%。人工智能模型提供的分类结果包括预测标签和概率,对样本进行了全面评估。
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