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Enhancing the accuracy of blood-glucose tests by upgrading FTIR with multiple-reflections, quantum cascade laser, two-dimensional correlation spectroscopy and machine learning 利用多重反射、量子级联激光、二维相关光谱和机器学习提升傅立叶变换红外光谱,从而提高血糖测试的准确性。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-05 DOI: 10.1016/j.saa.2024.125400
Liying Song , Zhiqiang Han , Po-Wan Shum , Woon-Ming Lau
The accuracy of screening diabetes from non-diabetes is drastically enhanced by strategically upgrading the bench-marking infrared spectroscopy technique for non-invasive tests of blood-glucose, both with state-of-the-art instrumentation-retrofits and with intelligent spectral-datamining tools. First, the signal-to-noise performance of FTIR in measuring the spectral features of a glucose solution containing bovine serum albumin is improved by 2–3 times with the common single-pass attenuated total-reflection setup replaced by a multi-passes-reflections setup. Second, replacing the ordinary infrared lamp with a quantum cascade laser further improves the signal-to-noise by 3 times. The performance of the upgraded spectrometer in screening hyperglycemia is gauged by the accuracy of such screens derived from 100 repetitive spectral-measurements per glucose concentration, for 24 glucose concentrations spanning the range of 70–300 mg/dL, a range which covers the blood-glucose contents of all non-diabetic and diabetic human-subjects. Third, intelligent datamining methods are exploited to implement decision trees for screening hyperglycemia. Their decisions are mapped into a confusion matrix and the matrix-elements are used to calculate the accuracy merits of each method. Evidently, the accuracy of the multi-passes-FTIR with the standard principal-components datamining method is 80 %. The adoptions of the quantum cascade laser and two-dimensional correlation spectroscopy datamining technique raises this to 96.3 %. Finally, a novel machine learning method, which comprises three different decision-tree tools to generate trial screening decisions and a “majority-voting” datamining tool to reach a final screening decision, yields the best accuracy of 98.8 % ever reported in the literature.
通过对用于无创血糖检测的基准红外光谱技术进行战略性升级,采用最先进的仪器改造和智能光谱数据挖掘工具,大大提高了从非糖尿病中筛查糖尿病的准确性。首先,用多通道反射装置取代普通的单通道衰减全反射装置后,傅立叶变换红外光谱在测量含有牛血清白蛋白的葡萄糖溶液光谱特征时的信噪比性能提高了 2-3 倍。其次,用量子级联激光器取代普通红外灯后,信噪比进一步提高了 3 倍。升级后的光谱仪在筛查高血糖症方面的性能是通过对每种葡萄糖浓度进行 100 次重复光谱测量得出的筛查准确度来衡量的,测量的葡萄糖浓度范围为 70-300 mg/dL,涵盖了所有非糖尿病和糖尿病人体受试者的血糖含量。第三,利用智能数据挖掘方法实施决策树,以筛查高血糖。它们的决策被映射到混淆矩阵中,矩阵元素被用来计算每种方法的准确性。显然,采用标准主成分数据挖掘方法的多通道傅立叶变换红外光谱法的准确率为 80%。采用量子级联激光和二维相关光谱数据挖掘技术后,准确率提高到 96.3%。最后,一种新颖的机器学习方法由三种不同的决策树工具组成,用于生成试验筛选决定,并由一种 "多数投票 "数据挖掘工具得出最终筛选决定。
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引用次数: 0
Photophysical characterization of xanthene dyes 呫吨染料的光物理特性。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-05 DOI: 10.1016/j.saa.2024.125345
Eduardo V. Bergmann , Ana P.B. Cavalaro , Newller M. Kimura , Vitor S. Zanuto , Nelson G.C. Astrath , Leandro S. Herculano , Luis C. Malacarne
The growing interest in using photodynamic therapy for cancer treatment and antimicrobial applications has prompted the search for different classes of dyes. In general, the protocols of these studies are different, making it difficult to compare their efficiency directly. Here, we apply a controlled protocol to analyze the photophysical properties of Erythrosin B, Eosin Y, and Rose Bengal using a set of optical techniques. The results show that Erythrosine has the best singlet oxygen generation capacity. This result, added to the well-known low toxicity of Erythrosine, makes it a good choice among the xanthenes for health applications.
人们对利用光动力疗法治疗癌症和抗菌的兴趣与日俱增,这促使人们寻找不同类别的染料。一般来说,这些研究的方案各不相同,因此很难直接比较它们的效率。在此,我们采用一套受控方案,利用一系列光学技术分析了红霉素 B、曙红 Y 和玫瑰红的光物理特性。结果表明,赤藓红的单线态氧生成能力最强。这一结果,加上众所周知的赤藓红的低毒性,使其成为健康应用领域呫吨中的一个不错选择。
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引用次数: 0
Lanthanide coordination polymers as luminescent laccase mimics for ratiometric sensing of dopamine 镧系元素配位聚合物作为发光漆酶模拟物,用于多巴胺的比率测量传感。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-05 DOI: 10.1016/j.saa.2024.125398
Chen Ruan, Siqi Zhou, Xinru Wu, Lina Zou, Rong Wang, Gaiping Li
Some metal ions, with inner enzyme-like catalytic activity, could be doped into lanthanide coordination polymers (Ln CPs) through coordination, which has been proved as a facile strategy to prepare the luminescent nanozymes. In this study, Cu-doped Ln CPs with laccase-mimic activity and double luminescence were rationally designed and synthesized by self-assembly of guanine monophosphate (GMP), 2-aminoterephthalic acid (ATA), Cu2+ and Tb3+ in buffer solution at room temperature. The obtained probes Tb/Cu-GMP/ATA CPs not only emitted green fluorescence of Tb3+ and blue fluorescence of ATA simultaneously under irradiation at the same wavelength, but also processed enhanced laccase-like activity for catalyzing the oxidation of phenolic substrates. Upon dopamine (DA), the probes catalyzed the oxidation of DA to polydopamine (PDA), which effectively quenched the fluorescence of Tb3+ due to the internal filtration effect. Based on this, a ratiometric fluorescent sensor for DA was constructed accordingly, and the corresponding fluorescence intensity ratio of Tb3+ to ATA (F547/F427) was linearly correlated with the DA concentration in the range of 1 to 400 μM, with a detection limit of 0.44 μM. Besides, this sensor could be used to detect DA in human serum samples with good recovery, which results were highly consistent with that of HPLC method. The constituent and luminescence tunability, as well as the extraordinarily facile synthesis, made Ln CPs a potential platform for designing and preparing the integrated multifunctional probe for special target in sensing applications.
一些具有类似内酶催化活性的金属离子可以通过配位掺杂到镧系元素配位聚合物(Ln CPs)中,这已被证明是制备发光纳米分子的一种简便策略。本研究通过单磷酸鸟嘌呤(GMP)、2-氨基对苯二甲酸(ATA)、Cu2+和Tb3+在室温缓冲溶液中的自组装,合理设计并合成了具有模仿漆酶活性和双发光特性的Cu掺杂Ln CPs。得到的探针 Tb/Cu-GMP/ATA CPs 不仅能在相同波长的照射下同时发出 Tb3+ 的绿色荧光和 ATA 的蓝色荧光,而且还能处理增强的类似漆酶的活性,催化酚类底物的氧化。在多巴胺(DA)的作用下,探针催化 DA 氧化为多巴胺(PDA),由于内部过滤效应,PDA 有效地淬灭了 Tb3+ 的荧光。在此基础上,构建了相应的 DA 比率荧光传感器,在 1 至 400 μM 范围内,Tb3+与 ATA 的荧光强度比(F547/F427)与 DA 浓度呈线性相关,检测限为 0.44 μM。此外,该传感器还可用于检测人血清样品中的DA,且回收率高,结果与高效液相色谱法高度一致。镧系氯化石蜡的成分和发光可调性以及极其简便的合成方法,使其成为设计和制备用于特殊传感应用目标的集成多功能探针的潜在平台。
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引用次数: 0
∼2 μm broadband luminescence in Tm3+/Ho3+/Er3+-doped tellurite glass ∼掺杂 Tm3+/Ho3+/Er3+ 的碲玻璃中的 2 μm 宽带发光
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-04 DOI: 10.1016/j.saa.2024.125369
Dexing Zhou, Shuhong Wang, Jun Li, Yaxun Zhou
Improving the broadband luminescent properties in ∼2 μm band has always been a serious challenge. This paper proposed a Tm3+, Ho3+ and Er3+ doped combination in tellurite glass, which was synthesized through melt-quenching and characterized by a series of physical and spectral tests. Firstly, tellurite glass of Tm3+–Ho3+ co-doping produced a ∼2 μm broadband luminescence ranging from 1570 to 2200 nm with FWHM (full width at half maximum) of 379 nm under 808 nm pumping. This broadband luminescence originated from 3F4 to 3H6 level transition of Tm3+ and 5I7 to 5I8 level transition of Ho3+. Furthermore, after adding an appropriate amount of Er3+, the luminescent intensity was improved by 116 %, mainly attributed to the direct or indirect energy transfers from Er3+ to Tm3+ and Ho3+ ions. Calculations of Judd-Ofelt spectroscopic parameters and gain cross-sections supported the results obtained from Tm3+/Ho3+/Er3+ doped tellurite glass in ∼2 μm band. In addition, DSC (differential scanning calorimetry) curves exhibited excellent thermal stability, XRD (X-ray diffraction) patterns and Raman spectra disclosed the non-crystalline and network structural units of the synthesized tellurite glasses. The findings in this work demonstrate that tellurite glass with Tm3+, Ho3+ and Er3+ combination is an efficient strategy which can be applied in ∼2 μm band ultra-short pulse lasers and broadband amplifiers.
提高 2 μm 波段的宽带发光性能一直是一个严峻的挑战。本文提出了一种在碲玻璃中掺杂 Tm3+、Ho3+ 和 Er3+ 的组合物,该组合物是通过熔淬合成的,并通过一系列物理和光谱测试对其进行了表征。首先,在 808 纳米泵浦条件下,Tm3+-Ho3+ 共掺杂的碲玻璃产生了 ∼2 μm 的宽带发光,范围从 1570 纳米到 2200 纳米,FWHM(半最大全宽)为 379 纳米。这种宽带发光源于 Tm3+ 的 3F4 至 3H6 电平跃迁和 Ho3+ 的 5I7 至 5I8 电平跃迁。此外,加入适量的 Er3+ 后,发光强度提高了 116%,这主要归因于 Er3+ 向 Tm3+ 和 Ho3+ 离子的直接或间接能量转移。对 Judd-Ofelt 光谱参数和增益截面的计算支持了掺杂 Tm3+/Ho3+/Er3+ 的碲玻璃在 ∼2 μm 波段获得的结果。此外,DSC(差示扫描量热法)曲线显示出优异的热稳定性,XRD(X 射线衍射)图和拉曼光谱显示出合成碲玻璃的非晶和网络结构单元。这项研究结果表明,碲玻璃与 Tm3+、Ho3+ 和 Er3+ 的组合是一种有效的策略,可应用于 2 μm 波段超短脉冲激光器和宽带放大器。
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引用次数: 0
A near infrared fluorescent probe for hypoxia based on dicyanoisophorone and its application in Hela cells imaging 基于二氰异佛尔酮的缺氧近红外荧光探针及其在 Hela 细胞成像中的应用。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-04 DOI: 10.1016/j.saa.2024.125383
Hong-Yuan Luo , Wei-Qi Lin , Shan-Shan Zhu , Shuang-Ying Yang , Ting-Xiu Ye , Fei Qin , Chuan Chen
Hypoxia will accelerate tumors metastasis and deterioration, thereby limiting the effects of chemotherapy or radiotherapy. Thus, developing efficient techniques for detecting hypoxia in tumor cells is extremely important for cancer diagnosis and therapy. In this work, we reported a dicyanoisophorone-based probe (DCI-Azo) that specifically switched on its near infrared emission with hypoxia up-regulated azo-reductase (AzoR). In order to reduce the difficulty of synthesis and simplify the post-processing process, we adopted a one-pot-synthesis method to synthesized NIR fluorophore (DCI-Am) with yield 97 %. Based on the fluorophore, DCI-Azo was designed and synthesized. The sensitivity of DCI-Azo for hypoxia in vitro was evaluated with Na2S2O4 and rat liver microsomes. It exhibited near-infrared emission (λem = 650 nm), large Stokes Shift (>160 nm), high sensitivity (LOD 0.53 μg mL−1 rat liver microsomes), high selectivity, and low cytotoxicity (cell viability > 80 % after incubation for 24 h). Moreover, the probe was successfully used for detecting hypoxia (1% O2) in Hela cells and tumor tissue in mouse model. The fluorescence intensity in Hela cells has increased ∼ 26-fold when the oxygen level is reduced to 1 % from 21 % O2. The fluorescence intensity of the tumor area enhanced ∼ 5 folds compared to the normal area nearby. All these features demonstrated that the probe DCI-Azo was a versatile tool for in vivo assay and imaging for cancer diagnosis studies.
缺氧会加速肿瘤的转移和恶化,从而限制化疗或放疗的效果。因此,开发高效的肿瘤细胞缺氧检测技术对癌症诊断和治疗极为重要。在这项工作中,我们报道了一种基于二氰异佛酮的探针(DCI-Azo),它能通过缺氧上调偶氮还原酶(AzoR)特异性地开启其近红外发射。为了降低合成难度和简化后处理过程,我们采用一锅合成法合成了近红外荧光团(DCI-Am),收率达 97%。在该荧光团的基础上,设计并合成了 DCI-偶氮。用 Na2S2O4 和大鼠肝脏微粒体评估了 DCI-Azo 对体外缺氧的敏感性。它具有近红外发射(λem = 650 nm)、大斯托克斯位移(>160 nm)、高灵敏度(LOD 0.53 μg mL-1 大鼠肝脏微粒体)、高选择性和低细胞毒性(培养 24 小时后细胞存活率> 80%)。此外,该探针还成功用于检测 Hela 细胞和小鼠模型肿瘤组织中的缺氧(1% O2)。当氧气水平从 21%O2 降至 1% 时,Hela 细胞的荧光强度增加了 26 倍。与附近的正常区域相比,肿瘤区域的荧光强度增强了 5 倍。所有这些特征都表明,探针 DCI-Azo 是一种用于体内检测和成像的多功能工具,可用于癌症诊断研究。
{"title":"A near infrared fluorescent probe for hypoxia based on dicyanoisophorone and its application in Hela cells imaging","authors":"Hong-Yuan Luo ,&nbsp;Wei-Qi Lin ,&nbsp;Shan-Shan Zhu ,&nbsp;Shuang-Ying Yang ,&nbsp;Ting-Xiu Ye ,&nbsp;Fei Qin ,&nbsp;Chuan Chen","doi":"10.1016/j.saa.2024.125383","DOIUrl":"10.1016/j.saa.2024.125383","url":null,"abstract":"<div><div>Hypoxia will accelerate tumors metastasis and deterioration, thereby limiting the effects of chemotherapy or radiotherapy. Thus, developing efficient techniques for detecting hypoxia in tumor cells is extremely important for cancer diagnosis and therapy. In this work, we reported a dicyanoisophorone-based probe (DCI-Azo) that specifically switched on its near infrared emission with hypoxia up-regulated azo-reductase (AzoR). In order to reduce the difficulty of synthesis and simplify the post-processing process, we adopted a one-pot-synthesis method to synthesized NIR fluorophore (DCI-Am) with yield 97 %. Based on the fluorophore, DCI-Azo was designed and synthesized. The sensitivity of DCI-Azo for hypoxia <em>in vitro</em> was evaluated with Na<sub>2</sub>S<sub>2</sub>O<sub>4</sub> and rat liver microsomes. It exhibited near-infrared emission (λ<sub>em</sub> = 650 nm), large Stokes Shift (&gt;160 nm), high sensitivity (LOD 0.53 μg mL<sup>−1</sup> rat liver microsomes), high selectivity, and low cytotoxicity (cell viability &gt; 80 % after incubation for 24 h). Moreover, the probe was successfully used for detecting hypoxia (1% O<sub>2</sub>) in Hela cells and tumor tissue in mouse model. The fluorescence intensity in Hela cells has increased ∼ 26-fold when the oxygen level is reduced to 1 % from 21 % O<sub>2</sub>. The fluorescence intensity of the tumor area enhanced ∼ 5 folds compared to the normal area nearby. All these features demonstrated that the probe DCI-Azo was a versatile tool for <em>in vivo</em> assay and imaging for cancer diagnosis studies.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125383"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Colorimetric and fluorometric sensing of polar E120 in juice and environmental water samples using mannitol-functionalized magnetic nanoparticles and nitrogen-doped carbon dots 利用甘露醇功能化磁性纳米粒子和掺氮碳点对果汁和环境水样中的极性 E120 进行比色和荧光检测。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-03 DOI: 10.1016/j.saa.2024.125380
Samer S. Aburub , Nurul Y. Rahim , Ashraf M. Mahmoud , Farhatun N. Maluin
In this study, mannitol-functionalized magnetic nanoparticles (MMNPs) as a unique nanosorbent and N-doped fluorescent carbon dots (N-CDs) as a cost-effective nanosensor were created and utilized, for the first time, for dispersive micro-solid-phase extraction (Dµ-SPE) to determine carmine (E120) dye in water samples and juices. The modification of the magnetic nanoparticles with mannitol was designed to enhance the responsive potential for adsorption of the polar E120 dye from complex sample matrices through electrostatic interaction. The as-fabricated N-CDs fluorescent probe exhibited a high fluorescence quantum yield (Φs) of 43.1 %, allowing for accurate fluorometric detection of E120 dye. The as-synthesized MMNPs nanosorbent and fluorescent N-CDs nanoprobe were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), transmission electron microscopy (TEM), energy dispersive X-ray (EDX), thermogravimetric analysis (TGA), and vibrating-sample magnetometer (VSM). Density functional theory (DFT) studied the E120 dye structure using Gaussian 09 to explore the interactions between E 120 dye molecules and MMNPs/N-CDs. The impact of the critical adsorption and detection experimental factors was investigated and adjusted. A minimal amount of MMNPs nanosorbent (150 mg) is sufficient for E120 extraction in an acceptable time of 15 min. Furthermore, with a high determination coefficient, the adsorption characteristics fit with the models of Langmuir isotherm and first-order kinetics. The maximum adsorption capacity (qm) of the as-fabricated MMNPs was 87.7 mg.g−1. After adsorption, E120 dye was fluorometrically analyzed using nitrogen-doped carbon dots as a fluorescent nanosensor via the inner filter effect (IFE) mechanism. Under the optimized conditions, the proposed fluorometric procedures showed a linear increase in the fluorescence ratio with increasing the E120 concentration in the range of 1.0 – 160.0 μg.mL−1 with detection (LOD) and quantitation (LOQ) limits of 0.27 and 0.83 μg.mL−1, respectively. The relative standard deviation (%RSD) did not exceed 2.34 %. The proposed methodology was successfully applied to determine E120 dye in juice and environmental water samples with % recovery ranged from 89.2-106.1 % and 92.9–107.2 %, respectively offering a reliable and environmentally friendly alternative to traditional detection methods with potential applications across various industries.
本研究首次将甘露醇功能化的磁性纳米颗粒(MMNPs)作为一种独特的纳米吸附剂,将掺杂N的荧光碳点(N-CDs)作为一种经济高效的纳米传感器,用于分散微固相萃取(Dµ-SPE),以测定水样和果汁中的胭脂红(E120)染料。用甘露醇对磁性纳米粒子进行改性的目的是通过静电相互作用,提高从复杂样品基质中吸附极性 E120 染料的响应潜力。制备的 N-CDs 荧光探针的荧光量子产率(Φs)高达 43.1%,可对 E120 染料进行精确的荧光检测。扫描电子显微镜(SEM)、X 射线衍射(XRD)、傅立叶变换红外光谱(FT-IR)、透射电子显微镜(TEM)、能量色散 X 射线(EDX)、热重分析(TGA)和振动样品磁力计(VSM)对合成的 MMNPs 纳米吸附剂和 N-CDs 纳米荧光探针进行了表征。密度泛函理论(DFT)利用高斯 09 研究了 E120 染料结构,探讨了 E120 染料分子与 MMNPs/N-CDs 之间的相互作用。研究并调整了临界吸附和检测实验因素的影响。最小量的 MMNPs 纳米吸附剂(150 毫克)足以在 15 分钟的可接受时间内萃取 E120。此外,MMNPs 纳米吸附剂具有较高的确定系数,其吸附特性符合 Langmuir 等温线和一阶动力学模型。制备的 MMNPs 的最大吸附容量(qm)为 87.7 mg.g-1。吸附后,利用掺氮碳点作为荧光纳米传感器,通过内滤效应(IFE)机制对 E120 染料进行荧光分析。在优化条件下,随着 E120 浓度的增加,荧光比值在 1.0 - 160.0 μg.mL-1 范围内呈线性增长,检出限(LOD)和定量限(LOQ)分别为 0.27 μg.mL-1 和 0.83 μg.mL-1。相对标准偏差(%RSD)不超过 2.34%。该方法成功应用于果汁和环境水样中E120染料的检测,回收率分别为89.2-106.1%和92.9-107.2%,为传统检测方法提供了一种可靠、环保的替代方法,有望应用于各行各业。
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引用次数: 0
Determination of aflatoxin B1 in wheat using Raman spectroscopy combined with chemometrics 利用拉曼光谱结合化学计量学测定小麦中的黄曲霉毒素 B1。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-03 DOI: 10.1016/j.saa.2024.125384
Congli Mei , Ziyu Wang , Hui Jiang
Aflatoxin B1 (AFB1) is carcinogenic and highly susceptible to production in wheat. In this study, the quantitative detection of contaminant AFB1 in wheat was investigated by Raman spectroscopy combined with chemometric method realization. Firstly, Savitzky–Golay smoothing (SG) and baseline calibration methods were used to perform the necessary preprocessing of the collected raw Raman spectra. Then, three variable optimization methods, i.e., competitive adaptive reweighted sampling (CARS), iteratively variable subset optimization (IVSO), and bootstrap soft shrinkage (BOSS), were applied to the preprocessed wheat Raman spectra. Finally, partial least squares regression (PLSR) models were developed to determine AFB1 in wheat samples. The results showed that all three variable optimization algorithms significantly improved the predictive performance of the models. The BOSS-PLSR model has strong generalization performance and robustness. Its prediction coefficient of determination (RP2) was 0.9927, the root mean square error of prediction (RMSEP) was 2.4260 μg/kg, and the relative prediction deviation (RPD) was 11.5250, respectively. In conclusion, the combination of Raman spectroscopy and chemometrics can realize the rapid quantitative detection of AFB1 in wheat.
黄曲霉毒素 B1(AFB1)是一种致癌物质,极易在小麦中产生。本研究采用拉曼光谱结合化学计量学方法实现了对小麦中污染物 AFB1 的定量检测。首先,采用萨维茨基-戈莱平滑法(SG)和基线校准法对采集到的原始拉曼光谱进行必要的预处理。然后,对预处理后的小麦拉曼光谱应用三种变量优化方法,即竞争性自适应加权采样(CARS)、迭代变量子集优化(IVSO)和引导软收缩(BOSS)。最后,建立了偏最小二乘回归(PLSR)模型来测定小麦样品中的 AFB1。结果表明,这三种变量优化算法都显著提高了模型的预测性能。BOSS-PLSR 模型具有很强的泛化性能和稳健性。其预测决定系数(RP2)为 0.9927,预测均方根误差(RMSEP)为 2.4260 μg/kg,相对预测偏差(RPD)为 11.5250。综上所述,拉曼光谱与化学计量学相结合可实现小麦中 AFB1 的快速定量检测。
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引用次数: 0
Probing the interactions of genistein with HMGB1 through multi-spectroscopic and in-silico approaches 通过多光谱和内科学方法探究染料木素与 HMGB1 的相互作用。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-03 DOI: 10.1016/j.saa.2024.125385
Yi Kuang , Pingping Shen , Junyi Ye , Richa Raj , Haixia Ge , Boyang Yu , Jian Zhang
Functional regulation of proteins by ligand–protein interactions plays a crucial role in understanding biological processes and identifying potential drugs. High mobility group box 1 (HMGB1) plays a pivotal role in sterile inflammation as a key immunomodulatory protein. Genistein, a well-known isoflavone compound, has been shown to have neuroprotective effects. In this study, we investigated the genistein-HMGB1 interactions using experimental and computational approaches. Our results revealed that genistein binds to HMGB1 with a KD value of 6.06 × 10−5 M. The addition of genistein significantly quenched the fluorescence of HMGB1. Thermodynamic analyses demonstrated that hydrogen bonds and hydrophobic forces are the primary forces during the binding process. Furthermore, the interaction between genistein and HMGB1 led to changes in the microenvironment of protein chromogenic amino acids and subtle alterations in the protein secondary structure. Molecular modeling results indicate that Pro95, Pro98, and Lys154 are the major amino acid residues for genistein binding to HMGB1. Meanwhile, at the cellular level, an inhibitory effect of genistein on HMGB1-induced NO release from microglia was observed, demonstrating an inhibition rate of 42.1 %. Our studies demonstrated that genistein could be applied in treating neurological diseases through its interaction with HMGB1.
配体-蛋白质相互作用对蛋白质的功能调控在了解生物过程和确定潜在药物方面起着至关重要的作用。高迁移率基团框 1(HMGB1)作为一种关键的免疫调节蛋白,在无菌性炎症中发挥着举足轻重的作用。染料木素是一种著名的异黄酮化合物,已被证明具有神经保护作用。在这项研究中,我们利用实验和计算方法研究了染料木素与 HMGB1 的相互作用。结果显示,染料木素与 HMGB1 的结合 KD 值为 6.06 × 10-5 M。热力学分析表明,氢键和疏水作用力是结合过程中的主要作用力。此外,染料木素与 HMGB1 之间的相互作用导致了蛋白质发色氨基酸微环境的变化和蛋白质二级结构的微妙改变。分子建模结果表明,Pro95、Pro98 和 Lys154 是染料木素与 HMGB1 结合的主要氨基酸残基。同时,在细胞水平上,观察到染料木素对 HMGB1 诱导的小胶质细胞 NO 释放有抑制作用,抑制率为 42.1%。我们的研究表明,通过与 HMGB1 的相互作用,染料木素可用于治疗神经系统疾病。
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引用次数: 0
A selective resonance Rayleigh scattering method for determination of iodine by graphene oxide surface molecularly imprinted polyacrylamide probe 利用氧化石墨烯表面分子印迹聚丙烯酰胺探针测定碘的选择性共振瑞利散射法。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-03 DOI: 10.1016/j.saa.2024.125389
Xiaoying Huang , Yumei Li , Qianmiao Chen , Aihui Liang , Zhiliang Jiang
A new graphene oxide nanosurface molecularly imprinted polymer (GO@MIP) probe was synthesized by microwave irradiation, using graphene oxide (GO) as the carrier, iodine as the template molecule, acrylamide as the functional monomer, ethylene glycol dimethacrylate (EGDMA) as the crosslinking agent, azodiisobutyronitrile (AIBN) as the initiator, and acetonitrile as the pore forming agent. The nanoprobe recognizes the iodine, and exhibits significant resonance Rayleigh scattering energy transfer (RRS-ET) effect between iodine as the acceptor and the nanoprobe as donor. When iodine concentration was in the linear range of 0.02–0.5 mmol/L, the decreased RRS intensity was linear to the concentration. And it was used for the determination of iodine in water samples and iodate ions in salt samples.
以氧化石墨烯(GO)为载体,碘为模板分子,丙烯酰胺为功能单体,乙二醇二甲基丙烯酸酯(EGDMA)为交联剂,偶氮二异丁腈(AIBN)为引发剂,乙腈为成孔剂,通过微波辐照合成了一种新型氧化石墨烯纳米表面分子印迹聚合物(GO@MIP)探针。纳米探针能识别碘,并在作为受体的碘和作为供体的纳米探针之间表现出显著的共振瑞利散射能量转移(RRS-ET)效应。当碘浓度在 0.02-0.5 mmol/L 的线性范围内时,RRS 强度的降低与浓度呈线性关系。该方法可用于测定水样中的碘和盐样中的碘酸根离子。
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引用次数: 0
Ratiometric fluorescent capillary sensor for real-time dual-monitoring of pH and O2 fluctuation 用于实时双重监测 pH 和氧气波动的比率荧光毛细管传感器。
IF 4.3 2区 化学 Q1 SPECTROSCOPY Pub Date : 2024-11-03 DOI: 10.1016/j.saa.2024.125388
Zhe Li , Xiaohui Wang , Xiuli Fu , Jinhua Liu , Yuanan Liu , Hongxin Zhang
The pH and O2 are the two important parameters to evaluate environmental conditions, healthcare, and industrial processes. Herein, we developed a ratiometric fluorescent capillary-based dual-functional sensor for simultaneous monitoring of pH and O2 fluctuations. The fluorescent sensor consists of a pH sensing unit and an O2 sensing unit on both ends of the capillary inner wall. The ratiometric fluorescent pH sensing unit includes pH-sensitive probe HPTS and the reference dye Ce6, while the O2 sensing unit is composed of O2-sensitive probe RuDP and the reference dye C6. Under single-wavelength excitation at 430 nm, the ratiometric fluorescent dual-functional sensor exhibits highly sensitive, selective and reproducible responses to both pH and O2. As for practical aqueous samples, the results about pH and O2 levels obtained by our sensor are considerable consistent with commercial devices. Meanwhile, the dynamic changes of pH and O2 levels during glucose catalysis by glucose oxidase can be detected in real-time and accurately. The dual-functional ratiometric fluorescent capillary transducer provides a significant potential platform for environmental monitoring and medical diagnosis.
pH 和氧气是评估环境条件、医疗保健和工业过程的两个重要参数。在此,我们开发了一种基于毛细管的比率计荧光双功能传感器,用于同时监测 pH 和氧气的波动。该荧光传感器由位于毛细管内壁两端的 pH 传感单元和 O2 传感单元组成。比率荧光 pH 传感单元包括 pH 敏感探针 HPTS 和参比染料 Ce6,而 O2 传感单元则由 O2 敏感探针 RuDP 和参比染料 C6 组成。在 430 纳米波长的单波长激发下,该比率计荧光双功能传感器对 pH 和 O2 都表现出高灵敏度、高选择性和高重现性的响应。在实际水样中,我们的传感器获得的 pH 值和氧气含量结果与商用设备相当一致。同时,在葡萄糖氧化酶催化葡萄糖的过程中,pH 值和氧气含量的动态变化也能被实时准确地检测到。这种双功能比率荧光毛细管传感器为环境监测和医疗诊断提供了一个极具潜力的平台。
{"title":"Ratiometric fluorescent capillary sensor for real-time dual-monitoring of pH and O2 fluctuation","authors":"Zhe Li ,&nbsp;Xiaohui Wang ,&nbsp;Xiuli Fu ,&nbsp;Jinhua Liu ,&nbsp;Yuanan Liu ,&nbsp;Hongxin Zhang","doi":"10.1016/j.saa.2024.125388","DOIUrl":"10.1016/j.saa.2024.125388","url":null,"abstract":"<div><div>The pH and O<sub>2</sub> are the two important parameters to evaluate environmental conditions, healthcare, and industrial processes. Herein, we developed a ratiometric fluorescent capillary-based dual-functional sensor for simultaneous monitoring of pH and O<sub>2</sub> fluctuations. The fluorescent sensor consists of a pH sensing unit and an O<sub>2</sub> sensing unit on both ends of the capillary inner wall. The ratiometric fluorescent pH sensing unit includes pH-sensitive probe HPTS and the reference dye Ce6, while the O<sub>2</sub> sensing unit is composed of O<sub>2</sub>-sensitive probe RuDP and the reference dye C6. Under single-wavelength excitation at 430 nm, the ratiometric fluorescent dual-functional sensor exhibits highly sensitive, selective and reproducible responses to both pH and O<sub>2</sub>. As for practical aqueous samples, the results about pH and O<sub>2</sub> levels obtained by our sensor are considerable consistent with commercial devices. Meanwhile, the dynamic changes of pH and O<sub>2</sub> levels during glucose catalysis by glucose oxidase can be detected in real-time and accurately. The dual-functional ratiometric fluorescent capillary transducer provides a significant potential platform for environmental monitoring and medical diagnosis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125388"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142607857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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