Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第9页

Surface-enhanced Raman scattering of neopterin in human serum 人血清中新蝶呤的表面增强拉曼散射

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-20 DOI: 10.1016/j.saa.2025.127236

Elina Mikhailets, Elena Solovyeva, Andrey Buglak, Alexandr Polyanichko, Alexey Kononov

Pterins are heterocyclic compounds which play an essential role in physiology and serve as sensitive biomarkers of pathological processes, including immune disorders, inflammation, and cancer. However, their detection in complex biological matrices remains challenging due to low physiological concentrations and strong influence of other biomolecules. In this study, we demonstrated the application of surface-enhanced Raman scattering (SERS) with aggregated gold nanoparticles for the sensitive and selective detection of pterins, particularly neopterin, in human serum. The proposed approach based on strong enhancement of characteristic Raman bands at 692 and 1713 cm⁻¹, allowed pterins differentiation from amino acids and other serum components. Quantitative analysis of neopterin was achieved using intensity ratios (I₆₉₄/I₁₆₆₃ and I₁₇₁₂/I₁₆₆₃) with the Amide I band as an internal reference, resulting in the linear calibration curves (R² > 0.99) in the range of 30–240 nM. The detection limit was estimated at 16 nM. Compared to conventional chromatographic and mass spectrometric methods, SERS offers the advantages of minimal sample preparation, rapid analysis, and the possibility of in situ diagnostics. These findings highlight the potential of SERS as a promising analytical tool for clinical diagnostics and biomedical research involving pterin biomarkers.

蝶呤是一种杂环化合物，在生理上起着重要作用，是病理过程（包括免疫紊乱、炎症和癌症）的敏感生物标志物。然而，由于低生理浓度和其他生物分子的强烈影响，它们在复杂生物基质中的检测仍然具有挑战性。在这项研究中，我们展示了表面增强拉曼散射（SERS）与聚集的金纳米颗粒的应用，用于灵敏和选择性地检测人类血清中的蝶呤，特别是新蝶呤。该方法基于692和1713 cm−1处特征拉曼波段的强增强，允许翼蛋白从氨基酸和其他血清成分中分化出来。采用强度比（I694/I1663和I1712/I1663），以Amide I波段为内参，对新蝶呤进行定量分析，建立了30 ~ 240 nM范围内的线性校准曲线（R2 > 0.99）。检出限为16 nM。与传统的色谱和质谱方法相比，SERS具有最少的样品制备，快速分析和原位诊断的可能性的优点。这些发现突出了SERS作为涉及蝶呤生物标志物的临床诊断和生物医学研究的有前途的分析工具的潜力。

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引用次数: 0

A photochromic Zn(II) coordination polymer for amine, Fe3+, and Al3+ sensing and rewritable patterns 用于胺，Fe3+和Al3+传感和可重写图案的光致变色Zn（II）配位聚合物

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-20 DOI: 10.1016/j.saa.2025.127224

Dong-Dong Yang , Yu-Jia Bai , Jian-Hua Xue , Ze-Hui Cheng , Xi-Meng Chen , Ya-Qi Wang , Yuan-Yu Yang , Bo Jin

Despite notable progress in viologen-based stimuli-responsive materials, achieving greater functional versatility remains a challenge. Herein, a novel photochromic zinc(II) coordination polymer (Zn-complex) was synthesized via solvothermal methods. It has been demonstrated that the colour of the substance changes rapidly and reversibly from yellow to green under UV irradiation. This phenomenon has been attributed to the electron transfer pathway, which has been elucidated by means of surface electrostatic potential (ESP) analysis and DFT calculations. The Zn-complex also functions as a highly discriminative sensor for five amine vapors (NH₃, ethylenediamine, diethylamine, aniline, triethylamine) via distinct colour changes, with the detection mechanism rationalised by comparing the HOMO–LUMO energy levels of the amines. In aqueous solution, it functions as a highly sensitive fluorescent “turn-off” probe for Al³⁺ and Fe³⁺, achieving detection limits of 0.13 μM and 0.30 μM, respectively. Furthermore, the complex enables rewritable inkless printing with patterns that fade within minutes upon water vapor exposure and can be reused over 10 cycles without thermal treatment or extended dark storage.This work thus presents a multifunctional platform for amine discrimination, ion sensing, and rewritable media, highlighting its strong potential for practical stimulus-responsive applications.

尽管在基于暴力的刺激反应材料方面取得了显著进展，但实现更大的功能多功能性仍然是一个挑战。本文采用溶剂热法合成了一种新型的光致变色锌（II）配位聚合物（锌配合物）。实验证明，该物质的颜色在紫外线照射下由黄色迅速可逆地变为绿色。这一现象归因于电子传递途径，并通过表面静电势（ESP）分析和DFT计算加以阐明。锌配合物还可以通过不同的颜色变化作为五种胺蒸汽（NH₃、乙二胺、二乙胺、苯胺、三乙胺）的高度判别传感器，通过比较胺的HOMO-LUMO能级来合理地检测机制。在水溶液中，作为高灵敏度的Al3+和Fe3+荧光“关闭”探针，检测限分别为0.13 μM和0.30 μM。此外，该复合材料可以实现可重写的无墨印刷，其图案在水蒸气暴露后几分钟内褪色，并且可以在10个周期内重复使用，而无需热处理或延长暗存储。因此，这项工作提出了一个多功能的胺识别、离子传感和可重写介质平台，突出了其在实际刺激响应应用中的强大潜力。

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引用次数: 0

Design and mechanistic study of a D–π–a fluorescent probe for sensitive water detection in organic media 有机介质中水敏感检测用D -π-a荧光探针的设计与机理研究

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-20 DOI: 10.1016/j.saa.2025.127231

Xiao Yao , Yisang Lu , Zhiceng Qiu , Changsheng Qiu , Jinfeng Chen , Huabin Liu , Zhuwu Jiang

For the sensitive detection of water content in organic solvents, we developed a donor-bridge-acceptor (D–π–A)-structured small-molecule fluorescent probe that operates through a photoinduced electron transfer mechanism, in which triphenylamine, thiophene and 3-nitropyridine function as the electron-donating unit, π-conjugated bridge and electron-accepting moiety, respectively. Increasing the water content from 0% to 100% in acetone and tetrahydrofuran solvents caused the fluorescence intensity of the probe to decrease with an excellent linear response, which indicates its suitability for the quantitative analysis of water content in organic solvents. In addition, the fluorescence intensity of the probe remained stable in phosphate-buffered saline solutions with pH values ranging from 6 to 9, thereby indicating its applicability in complex environments. The results of density functional theory, cyclic voltammetry and X-ray photoelectron spectroscopy analyses indicate that the luminescence mechanism involves an intramolecular photoinduced electron transfer process triggered by water molecules forming hydrogen bonds with the nitro groups in the probe, resulting in fluorescence quenching. Uncovering this reaction mechanism provides a novel approach for the rapid and visual detection of water content in organic solvents. Moreover, the probe can sensitively detect the water content in organic solvents over the full range, which is superior to other previously reported fluorescent probes for this task. Optimising the sensitivity and selectivity of the probe will expand its applicability in more complex environments.

为了灵敏地检测有机溶剂中的水含量，我们开发了一种以三苯胺、噻吩和3-硝基吡啶为给电子单元、π共轭桥和电子接受部分，通过光诱导电子转移机制工作的给桥受体（D -π-A）结构的小分子荧光探针。在丙酮和四氢呋喃溶剂中，将水含量从0%增加到100%，探针的荧光强度降低，并具有良好的线性响应，表明其适合于有机溶剂中水含量的定量分析。此外，探针的荧光强度在pH值为6 ~ 9的磷酸盐缓冲盐水溶液中保持稳定，表明其在复杂环境中的适用性。密度泛函理论、循环伏安法和x射线光电子能谱分析结果表明，水分子与探针中的硝基形成氢键，导致荧光猝灭，引发了分子内光致电子转移过程。揭示这一反应机理，为快速、直观地检测有机溶剂中水分含量提供了一种新方法。此外，该探针可以在全范围内灵敏地检测有机溶剂中的含水量，这优于其他先前报道的用于该任务的荧光探针。优化探针的灵敏度和选择性将扩大其在更复杂环境中的适用性。

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引用次数: 0

Pathlength effects on NIR Transflectance performance for polar and apolar liquid food analysis 路径长度对极性和极性液体食品分析近红外透射性能的影响

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-19 DOI: 10.1016/j.saa.2025.127225

Huseyin Ayvaz , Ismail Hakki Boyaci , Mustafa Ogutcu

Near-infrared (NIR) transflectance spectroscopy is widely used across various applications, including food analysis, yet the effect of accessory pathlength on spectral quality and subsequent chemometric performance has not been systematically assessed. This study evaluates how pathlengths (1, 2, 4, and 6 mm) influence spectral characteristics and partial least squares regression (PLSR) accuracy in two contrasting liquid food systems: an apolar matrix—tree-picked olive oil (TPOO) adulterated with ground-picked olive oil (GPOO)—and a polar matrix—vodka spiked with methanol. Spectra were acquired using both a benchtop FT-NIR spectrometer (10,000–4000 cm⁻¹) and a handheld NIR device (7407–3921 cm⁻¹). In the apolar oil system, longer pathlengths (4–6 mm) enhanced CH overtone bands, with the 6 mm pathlength delivering the highest prediction accuracy among those evaluated (1–6 mm) for %GPOO (SEP = 0.56 %, r = 1.000, RPD = 52.6). In the polar methanol–vodka system, strong OH absorption caused early saturation, making the 1 mm pathlength optimal within the tested pathlength range of 1–6 mm; removing the 5300–5000 cm⁻¹ region improved model accuracy (SEP = 0.036 %, r = 0.999, RPD = 47.2). While handheld NIR measurements followed the same pathlength trends, their predictive performance was lower due to narrower spectral range, lower resolution, and reduced signal-to-noise ratio. These findings offer practical guidance within the tested interval: in lipid-rich, apolar matrices, intermediate-to-long pathlengths (4–6 mm) maximize informative signal capture, whereas in water-rich, polar matrices, short pathlengths (1 mm) prevent spectral saturation and preserve detail, ensuring robust chemometric models.

近红外（NIR）透射光谱技术广泛应用于各种应用，包括食品分析，但辅助路径长度对光谱质量和随后的化学计量性能的影响尚未得到系统的评估。本研究评估了路径长度（1、2、4和6毫米）如何影响两种对比液体食品系统的光谱特征和偏最小二乘回归（PLSR）准确性：极性矩阵-树采摘橄榄油（TPOO）掺杂磨采摘橄榄油（GPOO）和极性矩阵-伏特加加入甲醇。光谱采集使用台式FT-NIR光谱仪（10000 - 4000 cm−1）和手持式近红外设备（7407-3921 cm−1）。在极性油系统中，较长的路径长度（4-6 mm）增强了CH泛音带，其中6 mm路径长度对%GPOO的预测精度最高（SEP = 0.56%, r = 1.000, RPD = 52.6）。在极性甲醇-伏特加体系中，强OH吸收导致较早饱和，在1 ~ 6 mm的测试路径长度范围内，1 mm路径长度为最佳；去除5300 ~ 5000 cm−1区域提高了模型精度（SEP = 0.036%, r = 0.999, RPD = 47.2）。虽然手持式近红外测量遵循相同的路径长度趋势，但由于较窄的光谱范围、较低的分辨率和较低的信噪比，其预测性能较低。这些发现在测试区间内提供了实用的指导：在富含脂质的极性矩阵中，中长路径长度（4-6毫米）可最大限度地获取信息信号，而在富含水的极性矩阵中，短路径长度（1毫米）可防止光谱饱和并保留细节，确保稳健的化学计量模型。

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引用次数: 0

Photophysical behavior of sulfur-oxidized sulfone and trifluoromethyl-BODIPY: Insight into the relationship between crystal structure and tumor cell imaging 硫氧化砜和三氟甲基bodipy的光物理行为：晶体结构与肿瘤细胞成像关系的研究

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-19 DOI: 10.1016/j.saa.2025.127227

Zhenning Wang, Pei Su, Mengtong Zhang, Tiantian Chai, Yiran Wang, Linman Tang, Qiuchi Yao, Houchen Qian, Guofan Jin

Fluorine-substituted BODIPY probes have demonstrated outstanding performance in various biological imaging applications. In this study, a sulfone-mediated BODIPY fluorescent probe (BODIPY-CF₃/SO₂) for cell imaging was successfully synthesized. Single crystal diffraction experiments indicated that the probe molecule crystallized in the monoclinic P2₁/n space group, showing directional stacking and forming a rigid large conjugated system. Using the unmodified thioether probe (BODIPY-CF₃/S) as a control, the regulatory effect of the sulfone group on its photophysical properties and cell imaging performance was systematically investigated. The introduction of the sulfone group resulted in an alternating D-A-D-A conjugated structure overall, and also altered the electron cloud distribution and HOMO/LUMO orbital energy levels, thereby regulating the photoelectric properties of the probe and enhancing its stability. Spectroscopic experiments demonstrated that the sulfone probe possesses wide absorption and near-infrared emission capabilities, with a significantly larger Stokes shift than the thioether probe and is less affected by the microenvironment pH value. Cell imaging results proved that it can penetrate the HCT-116 cell membrane without a carrier and accumulate around the cell nucleus, exhibiting a more stable co-localization effect. Meanwhile, the cell activity test demonstrated that the probe had inhibitory effects on both HCT-116 cells and HeLa cells. Moreover, the molecular docking results indicated that the probe had a good interaction with the cell apoptosis regulatory factor Bcl-2, making it a potential target for tumor diagnosis and treatment.

氟取代的BODIPY探针在各种生物成像应用中表现出优异的性能。本研究成功合成了一种用于细胞成像的砜介导的BODIPY荧光探针（BODIPY- cf3 /SO2）。单晶衍射实验表明，探针分子在单斜P2 1 /n空间群中结晶，呈现定向堆叠，形成刚性大共轭体系。以未修饰的硫醚探针（BODIPY-CF3/S）为对照，系统研究了砜基团对其光物理性质和细胞成像性能的调控作用。砜基的引入使探针整体形成了D-A-D-A交替共轭结构，改变了电子云分布和HOMO/LUMO轨道能级，从而调节了探针的光电性能，增强了其稳定性。光谱实验表明，砜探针具有较宽的吸收和近红外发射能力，Stokes位移明显大于硫醚探针，受微环境pH值的影响较小。细胞成像结果证明，它可以不经载体穿透HCT-116细胞膜，并在细胞核周围积聚，表现出更稳定的共定位效应。同时，细胞活性实验表明，该探针对HCT-116细胞和HeLa细胞均有抑制作用。此外，分子对接结果表明，该探针与细胞凋亡调节因子Bcl-2具有良好的相互作用，是肿瘤诊断和治疗的潜在靶点。

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引用次数: 0

Camphoric acid and 2,5-bis(pyrid-4-yl)pyridine laden Cd(II)-coordination polymer as reversible turn-off-on sensor for glutamate 樟脑酸和2,5-二（吡啶-4-基）吡啶负载Cd（II）配位聚合物作为谷氨酸的可逆开关传感器。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-19 DOI: 10.1016/j.saa.2025.127219

Juan-Juan Zhao , Zheng Wang , Amita Singh , Om Prakash , Ahamad Imran , Ravindra Kumar Gupta , Jun-Cheng Jin , Abhinav Kumar

Coordination polymers (CPs) represent versatile platforms for the design of luminescent sensors owing to their structural tunability and photophysical properties. In this work, a cadmium(II)-based CP with the formula [Cd(BPYP)(CPA)·0.5DMF·H₂O] (1) is synthesized via a solvothermal route and comprehensively characterized. The rigid bicyclic-camphoric acid imparts structural robustness, while 2,5-bis(pyrid-4-yl)pyridine promotes extended π-conjugation and directional connectivity, leading to high framework stability and pronounced photoluminescent behavior. The material functions as a selective fluorescent probe for glutamate (glu), exhibiting a LOD of 7.44 × 10⁻⁴ M and strong tolerance against interference from other biomolecules. The quenching response arises from a synergistic interplay of static quenching, resonance energy transfer, and photo-induced electron transfer, governed by favorable orbital overlap between glutamate and the excited framework. Remarkably, luminescence is restored in the glu@1 system upon addition of salicylic acid, attributable to competitive displacement of bound glutamate.

配位聚合物（CPs）由于其结构的可调性和光物理性质而成为设计发光传感器的通用平台。本文通过溶剂热法合成了一种镉（II）基CP，其分子式为[Cd(BPYP)（CPA）·0.5DMF·H2O](1)，并对其进行了综合表征。刚性的双环-樟脑酸具有结构稳健性，而2,5-双（吡啶-4-基）吡啶具有扩展π共轭和定向连通性，具有较高的框架稳定性和明显的光致发光行为。该材料作为谷氨酸（glu）的选择性荧光探针，LOD为7.44 × 10-4 M，对其他生物分子的干扰具有较强的耐受性。猝灭反应是由静态猝灭、共振能量转移和光诱导电子转移的协同相互作用引起的，由谷氨酸和受激框架之间有利的轨道重叠控制。值得注意的是，在加入水杨酸后，由于结合谷氨酸的竞争性位移，glu@1系统中恢复了发光。

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引用次数: 0

SERS detection of glyphosate via competitive Cu(II) displacement from a DNA-stabilized chromophore complex 通过从dna稳定的发色基团络合物中竞争性Cu（II）置换的SERS检测草甘膦

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-19 DOI: 10.1016/j.saa.2025.127230

Antonio Forente , Maria S. Relvas , Sara Abalde-Cela , Xavier Mateos , Nicolas Pazos-Perez , Luca Guerrini

Glyphosate (GLYP) is the most extensively used herbicide worldwide and a widespread contaminant in both environmental and food matrices. Its potential adverse health effects and broad distribution underscore the need for sensitive and accessible detection methods beyond conventional approaches. In this work, we present a surface-enhanced Raman spectroscopy (SERS)-based sensing platform for GLYP detection, relying on the displacement of Cu(II) ions from a molecular complex composed of Alizarin Red S (ARS) intercalated into short double-stranded DNA (dsDNA). Disruption of the ARS–Cu(II) complex by GLYP induces concentration-dependent changes in the SERS spectral signature of the chromophore. A linear calibration curve was obtained in the range of 1–200 μM GLYP, with a detection limit of ∼80 nM. The method also exhibited excellent reproducibility across operators and laboratories. Finally, the sensor was validated in a rice water extract matrix used as a representative food-derived medium, showing high recovery and minimal matrix interference under controlled conditions. These findings highlight the potential of this SERS platform as a rapid and sensitive analytical approach for glyphosate detection.

草甘膦（GLYP）是世界上使用最广泛的除草剂，也是环境和食品基质中广泛存在的污染物。其潜在的不利健康影响和广泛分布突出表明，需要在传统方法之外建立敏感和容易获得的检测方法。在这项工作中，我们提出了一种基于表面增强拉曼光谱（SERS）的GLYP检测传感平台，该平台依赖于嵌入短双链DNA （dsDNA）的由Alizarin Red S （ARS）组成的分子复合物中的Cu（II）离子的位移。GLYP对ARS-Cu （II）复合物的破坏诱导了发色团SERS光谱特征的浓度依赖性变化。在1 ~ 200 μM GLYP范围内得到线性校准曲线，检出限为~ 80 nM。该方法在操作人员和实验室之间也具有出色的再现性。最后，该传感器在大米水提取物基质中进行了验证，作为代表性的食品衍生介质，在受控条件下显示出高回收率和最小的基质干扰。这些发现突出了SERS平台作为一种快速、灵敏的草甘膦检测分析方法的潜力。

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引用次数: 0

Milk powder adulteration identification and quantification based on shared encoder features using Raman spectroscopy 基于共享编码器特征的拉曼光谱奶粉掺假鉴别与定量

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-18 DOI: 10.1016/j.saa.2025.127226

Xiangchu Li , Maoyuan Pang , Yihua He , Yuhang Wang , Jianan Xu , Qiang Tan , Jinyi Li , Weiye Yu , Xinxin Liu , Yu Ding , Yubao Sun

Detecting adulterants in milk powder is challenging at low concentrations and in multi-adulterant mixtures. Therefore, precise detection is essential for milk-powder safety and quality control. This study proposed a Raman-based approach that combined data-driven soft independent modeling of class analogy (DD-SIMCA) with a multilayer perceptron (MLP). First, DD-SIMCA performed nontargeted screening to distinguish authentic from adulterated samples at low concentrations and in multi-adulterant mixtures, without prior knowledge of adulterant types. Next, a MLP with a shared encoder was applied to samples flagged as adulterated by DD-SIMCA. The encoder extracted features required for adulterant-class classification and concentration prediction, enabling accurate classification and precise quantification. Experiments showed that DD-SIMCA achieved 100 % accuracy for adulteration detection. The MLP achieved 99 % accuracy in adulterant-class classification. For concentration prediction, it achieved an R²_P of 0.99 with RMSE_P below 0.6, outperforming conventional methods such as SVM, RF, and PLSR. These results demonstrated that the proposed approach addressed low-concentration conditions and multi-adulterant mixtures. It provided a practical pathway for rapid detection and on-site deployment in milk-powder adulteration screening.

在低浓度和多掺假混合物的奶粉中检测掺假是具有挑战性的。因此，精确的检测对奶粉的安全和质量控制至关重要。本研究提出了一种基于拉曼的方法，将数据驱动的类类比软独立建模（DD-SIMCA）与多层感知器（MLP）相结合。首先，DD-SIMCA进行了非靶向筛选，以区分低浓度和多掺假混合物中的真实样品和掺假样品，而无需事先了解掺假类型。接下来，将带有共享编码器的MLP应用于被DD-SIMCA标记为掺假的样品。编码器提取掺假类分类和浓度预测所需的特征，实现准确的分类和精确的定量。实验表明，DD-SIMCA对掺假的检测准确率达到100%。MLP对掺假品类的分类准确率达到99%。对于浓度预测，R2P为0.99，RMSEP低于0.6，优于SVM、RF和PLSR等传统方法。这些结果表明，该方法适用于低浓度条件和多掺杂混合物。为奶粉掺假筛查的快速检测和现场部署提供了切实可行的途径。

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引用次数: 0

Investigation of biochemical alterations in the brain of db/db diabetic mice using integrated FTIR and Raman spectroscopy combined with machine learning 利用FTIR和拉曼光谱结合机器学习研究db/db糖尿病小鼠脑生化变化。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-18 DOI: 10.1016/j.saa.2025.127229

Xinjie Li , Lei Wan , Jinfeng Ding , Jiawen Shi , Xuxiang Zhou , Zhengyi Fang , Suhua Zhang , Chengtao Li , Ping Huang , Hancheng Lin

This study systematically analyzed the molecular metabolic alterations in the brain tissue of type 2 diabetic mice at different disease stages by integrating Fourier transform infrared (FTIR) and Raman spectroscopy with machine learning approaches. The results demonstrated glycogen/polysaccharide accumulation, stage-specific remodeling of amide bands, early instability of β-sheet structures, progressive collagen deposition, and lipid metabolic disturbances, with a transient compensatory phase observed prior to 12 weeks. FTIR was particularly sensitive to polar groups and total lipid content, whereas Raman spectroscopy provided insights into protein conformations and lipid unsaturation. Together, the two modalities revealed the molecular remodeling features of diabetic brain tissue. Partial least squares-discriminant analysis (PLS-DA) based on fused spectra achieved high classification accuracy across disease stages (overall accuracy: 88.9%), and variable importance projection (VIP) analysis identified 1180–1203 cm⁻¹ (FTIR) and 1300 and 2853 cm⁻¹ (Raman) as critical discriminatory bands. Furthermore, a GA-PLS regression model, retaining only 7% of the spectral variables, effectively predicted the severity of diabetic brain injury (R² = 0.885, RMSE = 0.407), revealing a linear metabolic trajectory across disease progression. Collectively, this spectroscopic-computational strategy enables sensitive detection of stage-dependent metabolic alterations in diabetic encephalopathy and provides a novel framework for identifying characteristic optical biomarkers and elucidating potential molecular mechanisms, while also offering new insights for precise cause-of-death determination in forensic medicine.

本研究通过傅立叶变换红外（FTIR）和拉曼光谱结合机器学习方法，系统分析了2型糖尿病小鼠在不同疾病阶段脑组织的分子代谢变化。结果显示糖原/多糖积累，酰胺带的阶段特异性重塑，β-片结构的早期不稳定，进行性胶原沉积和脂质代谢紊乱，并在12周之前观察到短暂的代偿期。FTIR对极性基团和总脂质含量特别敏感，而拉曼光谱提供了对蛋白质构象和脂质不饱和的见解。两种方法共同揭示了糖尿病脑组织的分子重塑特征。基于融合光谱的偏最小二乘判别分析（PLS-DA）在疾病分期中获得了较高的分类准确率（总体准确率为88.9%），可变重要性投影（VIP）分析确定了1180-1203 cm-1 （FTIR）和1300 - 2853 cm-1（拉曼）为关键区分波段。此外，GA-PLS回归模型仅保留7%的谱变量，有效地预测了糖尿病脑损伤的严重程度（R2 = 0.885, RMSE = 0.407），揭示了疾病进展中的线性代谢轨迹。总的来说，这种光谱计算策略能够灵敏地检测糖尿病脑病的阶段依赖性代谢改变，并为识别特征光学生物标志物和阐明潜在的分子机制提供了新的框架，同时也为法医学中精确的死因确定提供了新的见解。

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引用次数: 0

A dual-functional peptidyl probe for fluorescent and colorimetric detection of copper(II) ions and chlortetracycline hydrochloride 双功能肽基探针用于铜离子和盐酸氯四环素的荧光和比色检测。

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Pub Date : 2025-11-17 DOI: 10.1016/j.saa.2025.127217

Shiyang Li, Chunmei Pu, Xinlin Cao, Mengying Jia, Peng Wang

It is of great significance to effectively detect copper ions (Cu²⁺) and chlortetracycline hydrochloride (CTC) pollutants in the ecological environment and biological systems. In this study, we reported a dual-functional fluorescent and colorimetric peptidyl probe FPGH based on 5-carboxy fluorescein (5-FAM) fluorophore conjugating with tripeptide receptor (Pro-Gly-His-NH₂), which demonstrating excellent selectivity and high sensitivity for Cu²⁺ detection based on fluorescence “turn-off” and colorimetric response. Importantly, the limit of detection (LOD) for Cu²⁺ was determined to be 32.6 nM. Subsequently, the ensemble (FPGH-Cu²⁺) exhibited selective “turn-on” fluorescence and colorimetric response towards CTC, with the LOD was found to be 44.0 nM. Additionally, the fluorescence imaging experiments demonstrated that FPGH could continuously identify Cu²⁺ and CTC in biological systems. Furthermore, FPGH was not only successfully applied for Cu²⁺ and CTC in real water samples with satisfactory results, but was also transformed into the portable test strips for visual analysis under two different light sources. In addition, the sensing application of FPGH with Cu²⁺ and CTC was determined by an INHIBIT logic gate. Most importantly, we established the portable smartphone color recognition App platform and achieved semi-quantitative detection based on the changes in G value under different concentrations.

有效检测生态环境和生物系统中的铜离子（Cu2+）和盐酸氯四环素（CTC）污染物具有重要意义。在本研究中，我们报道了一种基于5-羧基荧光素（5-FAM）荧光基团与三肽受体（Pro-Gly-His-NH2）偶联的双功能荧光和比色肽基探针FPGH，该探针基于荧光“关闭”和比色响应，对Cu2+检测具有出色的选择性和高灵敏度。重要的是，Cu2+的检出限（LOD）确定为32.6 nM。随后，该体系（FPGH-Cu2+）对CTC表现出选择性的“开启”荧光和比色响应，LOD为44.0 nM。此外，荧光成像实验表明，FPGH可以连续识别生物系统中的Cu2+和CTC。此外，FPGH不仅成功地应用于实际水样中的Cu2+和CTC，并取得了满意的结果，而且还转化为便携式试纸，在两种不同光源下进行视觉分析。此外，抑制逻辑门还决定了Cu2+和CTC的fpga传感应用。最重要的是，我们建立了便携式智能手机颜色识别App平台，实现了基于不同浓度下G值变化的半定量检测。

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