Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

{"title":"A hyperspectral co-design framework guided by occlusion sensitivity for early mould detection in bamboo","authors":"Ziruan Lin ,&nbsp;Zhiyu Ma ,&nbsp;Xuan Chu ,&nbsp;Han Fu ,&nbsp;Hongyu Wei ,&nbsp;Hongli Liu","doi":"10.1016/j.saa.2026.127546","DOIUrl":"10.1016/j.saa.2026.127546","url":null,"abstract":"<div><div><em>Schizostachyum funghomii</em> McClure is a bamboo species vital to traditional craftsmanship. However, it is highly susceptible to mould, which degrades material quality and poses health risks from mycotoxins. While hyperspectral imaging (HSI) combined with deep learning (DL) offers a promising detection method, yet aligning feature selection with model design remains a challenge. This study introduces a co-design engineering framework that leverages Occlusion Sensitivity (OS) analysis to integrate model optimization and feature selection. The framework was implemented in two stages. First, OS analysis served as a diagnostic tool, revealing that baseline networks over-relied on spatial textures. This diagnosis informed the targeted architectural refinement of a ResNet model into a lightweight version (ResNet-HS). By shifting focus from spatial patterns toward core spectral features, ResNet-HS improved validation accuracy on full-spectrum data from 87.04% to 95.06%. Second, an OS-guided algorithm was developed to select characteristic wavelengths based on their direct contribution to model decisions. A concise set of seven wavelengths was identified. The final lightweight model, using only these bands, achieved a validation accuracy of 90.74%, maintaining robust performance despite a 97% reduction in spectral data. This result exceeded a CARS-SPA-based model (87.65% with 14 bands) and was comparable to a PCA Loading-based model (91.36% with 12 bands). By transforming OS into an active co-optimization engine, this research establishes an integrated framework for developing hyperspectral systems that balance accuracy, efficiency, and interpretability.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127546"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146151603","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}

{"title":"Ratiometric naphthalimide-based fluorescent probes for highly selective detection of carboxylesterase activity","authors":"Jizhen Shang ,&nbsp;Yidian Zheng ,&nbsp;Yan Zhang ,&nbsp;Jiahui He ,&nbsp;Peixi Wu ,&nbsp;Jiaxun He ,&nbsp;Han Zhao ,&nbsp;Qidong Wang ,&nbsp;Shuai Li ,&nbsp;Yuchun Qiao ,&nbsp;Hua Wang","doi":"10.1016/j.saa.2026.127548","DOIUrl":"10.1016/j.saa.2026.127548","url":null,"abstract":"<div><div>Carboxylesterase (CES) is a key Phase I metabolic enzyme, and the accurate assessment of its activity is essential for studies in drug metabolism, toxicology, and disease diagnosis. However, many existing fluorescent probes suffer from cross-reactivity with homologous enzymes such as acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). In this study, we designed carbamate as a CES-specific hydrolyzable moiety and conjugated it to the highly photostable naphthalimide fluorophore <strong>NIOH</strong> via either chlorinated or non-chlorinated self-immolative linkers, thereby developing two ratiometric fluorescent probes, <strong>NI-Cl</strong> and <strong>NI-W</strong>. Both probes exhibited negligible responses to AChE and BChE while enabling selective and sensitive ratiometric detection of CES. <strong>NI-Cl</strong> demonstrated an exceptionally low detection limit of 0.038 U/mL, and <strong>NI-W</strong> also showed strong performance with a detection limit of 0.048 U/mL. Importantly, <strong>NI-Cl</strong> successfully visualized endogenous CES activity in different live cells, providing a robust tool for elucidating the physiological and pathological roles of CES.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127548"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146168750","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}

{"title":"Corrigendum to “A new strategy for skeletal muscle wound age estimation using machine learning and ATR-FTIR spectroscopy: Eliminating early postmortem interference” [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 344 (2026) 126748]","authors":"Xuehong Qian ,&nbsp;Shisheng Zhu ,&nbsp;Qiang Chen ,&nbsp;Yingfan Li ,&nbsp;Yao Fu ,&nbsp;Bi Wei ,&nbsp;Tao Huang ,&nbsp;Jing Ma ,&nbsp;Sihao Wang ,&nbsp;Zhong Zhang ,&nbsp;Yue Zhao ,&nbsp;Shixiong Deng ,&nbsp;Kai Yu","doi":"10.1016/j.saa.2025.127278","DOIUrl":"10.1016/j.saa.2025.127278","url":null,"abstract":"","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127278"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146168702","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}

{"title":"A novel ratiometric fluorescent sensing strategy of arginine based on lanthanide-based metal-organic framework","authors":"Kaitao Xu ,&nbsp;Wenqian Cao ,&nbsp;Hongxu Chen ,&nbsp;Xueqian Xia ,&nbsp;Wenxin Lin ,&nbsp;Yong Guo ,&nbsp;Quan Hu","doi":"10.1016/j.saa.2026.127516","DOIUrl":"10.1016/j.saa.2026.127516","url":null,"abstract":"<div><div>Arginine (Arg) has been recognized as a crucial biomarker for cystinuria, with its concentration levels markedly influencing human health. In this study, Eu-TATB were synthesized via a solvothermal method using 4,4′,4″-<em>s</em>-triazine-2,4,6-triyl-tribenzoic acid (H₃TATB) as the organic ligand and Eu ions. Eu-TATB, benefiting from its intrinsic photosensitive characteristics and the characteristic Eu³⁺ emission at 618 nm, was utilized to construct a novel ratiometric fluorescent sensor. By harnessing the photosensitization of Eu-TATB under ultraviolet light irradiation, significant oxidation of arginine was catalyzed, leading to the emergence of a new blue fluorescence peak at 430 nm. The intensity of this blue fluorescence increased proportionally with the arginine concentration, while the red emission at 618 nm gradually decreased. Utilizing the cross response of this dual-emission intensity, Eu-TATB exhibits ratiometric fluorescence sensing property for arginine, with a broad linear range of 0.1–2 mM and a low limit of detection (LOD) of 3.22 μM, and validated the practicality of the proposed sensor through the quantitative detection of arginine in human serum. Notably, the variable luminescence colors that are visible to naked eye endow the feasibility of Eu-TATB for in situ visualization analysis of arginine.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127516"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076346","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}

{"title":"Multifunctional water soluble fluorescent sensor for monitoring HSA, viscosity, and sulfite/bisulfite","authors":"Akshay Kodiyawala ,&nbsp;Yuvarani Murali ,&nbsp;Rintu Bhowmik ,&nbsp;Subrata Dutta","doi":"10.1016/j.saa.2026.127503","DOIUrl":"10.1016/j.saa.2026.127503","url":null,"abstract":"<div><div>We report the design and synthesis of SDHC-1, a water-soluble multifunctional fluorescent probe that can detect human serum albumin (HSA), sulfite/bisulfite (SO₃²⁻/HSO₃⁻), and viscosity through distinct fluorescence signals. SDHC-1 exhibits very weak fluorescence due to twisted intramolecular charge transfer (TICT). Interaction with HSA or in high-viscosity environments suppresses TICT, producing a strong far-red emission at 670 nm (λ_ex = 550 nm), while sulfite/bisulfite undergoes a Michael addition with the probe's C<img>C bond, disrupting π-conjugation and yielding blue fluorescence at 486 nm (λ_ex = 420 nm). The probe demonstrates high sensitivity with detection limits of 14.7 nM for HSA and 42.3 nM for sulfites, excellent selectivity over potential interfering analytes, and shows rapid response times (∼ 40 s for HSA, ∼ 600 s for sulfites). SDHC-1 functions efficiently across a wide pH range (5.0–10.0), in real samples (urine, water, sugar, wine, biscuits), and enables naked-eye or paper-strip-based detection. Its large Stokes shift minimizes spectral overlap, ensuring precise multi-analyte quantification.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127503"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076347","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}

{"title":"MoistureVision: Rapid non-destructive prediction of cotton seed moisture using hyperspectral imaging and machine learning","authors":"Hao Li ,&nbsp;Qiao Liu ,&nbsp;Zhiguo Han ,&nbsp;Tao Lu ,&nbsp;Zeyu Li","doi":"10.1016/j.saa.2026.127511","DOIUrl":"10.1016/j.saa.2026.127511","url":null,"abstract":"<div><div>Rapid, non-destructive and accurate prediction of cotton seed moisture content is important for assessing seed vigour and improving storage capacity. In this study, a prediction approach for cotton seed moisture content was developed based on machine learning (ML) and hyperspectral imaging. Using the cultivar Jinken 1161 as the experimental material, spectral data in the range of 935–1720 nm were acquired. Outliers were removed using the Isolation Forest algorithm, and the samples were divided into calibration and prediction sets using the spectral–physicochemical value coordinate algorithm. The raw spectra were pre-processed using four methods, including Savitzky–Golay (SG) smoothing and standard normal variate transformation, before constructing traditional ML models [partial least square regression and multiple linear regression (MLR)] and deep learning (DL) models [convolutional neural network and long short-term memory network]. To reduce data redundancy and improve computational efficiency, feature wavelengths related to moisture content were selected using the successive projection algorithm and the least absolute shrinkage and selection operator (LASSO). Comparative analysis of different algorithmic combinations identified the optimal model, which was subsequently applied to hyperspectral images for pixel-wise prediction. This application enabled visualisation of the spatial distribution of moisture within individual cotton seeds. The results showed that, given the current sample size, ML models outperformed DL models. The SG–LASSO–MLR model achieved the best performance, with a prediction correlation coefficient (R2 p), root mean square error of prediction and residual predictive deviation of 0.9557, 0.908 and 4.77, respectively. These findings provide a feasible and effective technical solution for rapid and non-destructive detection of cotton seed moisture content. These outcomes offer valuable insights for seed quality evaluation and intelligent crop monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127511"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076496","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}

{"title":"“On–off–on” fluorescent probe based on g-C3N4 quantum dots for sequential detection of Ag+ and glutathione","authors":"Ya Zou ,&nbsp;Mei Chen ,&nbsp;Qingzhi Liu ,&nbsp;Kezhen Qi ,&nbsp;Jieli He","doi":"10.1016/j.saa.2026.127528","DOIUrl":"10.1016/j.saa.2026.127528","url":null,"abstract":"<div><div>This study reports the successful synthesis of graphitic carbon nitride quantum dots (g-C₃N₄ QDs) that demonstrate remarkable fluorescence properties and excellent dispersion through a hydrothermal method. Leveraging the specific fluorescence quenching effect of Ag⁺ on g-C₃N₄ QDs together with the strong chelating affinity of glutathione (GSH) for Ag⁺, a novel “on–off–on” fluorescence sensing platform was developed to enable sequential and highly sensitive detection of both Ag⁺ and GSH. This probe exhibited outstanding sensitivity, anti-interference ability, and selectivity with detection limits of 0.0114 μM for Ag⁺ and 0.3916 μM for GSH. Mechanistic studies revealed that the fluorescence “off” state was mainly governed by a photoinduced electron-transfer (PET) effect, with additional contributions from the internal filtering effect (IFE). Conversely, the fluorescence “on” state was restored when GSH coordinated with Ag⁺, thereby blocking the PET pathway and recovering the intrinsic fluorescence of g-C₃N₄ QDs. Furthermore, spiked-recovery experiments in real water and serum samples yielded satisfactory results, demonstrating the sensor's strong practical applicability and providing a reliable analytical approach for environmental monitoring and biomedical analysis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127528"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146108889","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}

{"title":"Rational design of a fluorescent turn-on probe synergistically responsive to viscosity and polarity for rapid detection of total polar materials in edible oil","authors":"Kehong Jiang ,&nbsp;Jiayi Shi ,&nbsp;Lingbo Qu ,&nbsp;Yuanqiang Sun","doi":"10.1016/j.saa.2026.127545","DOIUrl":"10.1016/j.saa.2026.127545","url":null,"abstract":"<div><div>Total polar materials (TPM) in edible oils consist primarily of degradation products formed through oxidation, hydrolysis, and polymerization during processing or storage. These polar components adversely affect the oil's functional performance, storage stability, and nutritional quality. Leveraging the dual positive correlation between TPM content and the microenvironmental polarity and viscosity of frying oil, a fluorescent probe was designed that exhibited a synergistic enhancement in fluorescence in response to increases in both polarity and viscosity. As the viscosity and polarity increased, the probe exhibited a distinct “off−on” fluorescence response, demonstrating a strong correlation with both factors. This probe was successfully employed to determine the TPM content in frying oils. In experiments using soybean oil (TPM range: 1.1–29.3%) and salad oil (TPM range: 0.1–27.5%), the fluorescence intensity demonstrated excellent linear correlations with TPM content, achieving correlation coefficients of 0.9967 and 0.9940, respectively. These results confirm the probe's capability for quantitative detection. Furthermore, the probe was validated with commercially available oil samples, accurately determining TPM levels even in complex unknown matrices. This demonstrates its potential as a tool for rapid preliminary screening of edible oil quality. This study provides valuable insights and lays the foundation for the development of highly sensitive and efficient dual-response fluorescent probes that target polarity and viscosity.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127545"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146138174","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}

{"title":"Non-invasive detection of gastric cancer biomarker 4-HBA via a ZIF/CDs-based fluorescent sensor","authors":"Rui Jie ,&nbsp;Xiaochen Zhu ,&nbsp;Haiyan Qi ,&nbsp;Tao Jing ,&nbsp;Jun Li ,&nbsp;Yunpeng Zhao ,&nbsp;Jinzhi Yu ,&nbsp;Chenyu Qi","doi":"10.1016/j.saa.2026.127530","DOIUrl":"10.1016/j.saa.2026.127530","url":null,"abstract":"<div><div>Urine analysis has become an increasingly valuable tool in modern medical diagnostics due to its non-invasive nature. In this study, we report the development of a novel fluorescent sensor based on ZIF-8 and CDs embedded in a molecularly imprinted polymer matrix (ZIF/CDs@MIPs) for the selective and sensitive detection of 4-hydroxybenzoic acid (4-HBA), a potential gastric cancer biomarker. The integration of ZIF-8 enhanced the sensor's surface area, structural stability, and fluorescence performance. Optimization experiments revealed that a ZIF-8 concentration of 400 mg/L yielded the highest quenching efficiency. The sensor exhibited excellent fluorescence stability under varying pH, ionic strength, and UV exposure. A detailed analysis of the quenching mechanism indicated that dynamic quenching and electron transfer were involved in 4-HBA detection. The sensor showed strong selectivity for 4-HBA over common interferents, with a low detection limit of 0.68 μmol/L and a good linear response in the 0–100 μmol/L range. Application in real urine samples demonstrated high recovery rates (97.71–106.16%) and low relative standard deviations (0.80–2.95%), confirming its reliability and accuracy. These findings highlight the potential of ZIF/CDs@MIPs as a practical and non-invasive fluorescence sensing platform for biomarker monitoring in clinical diagnostics, especially for early gastric cancer detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127530"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146133922","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}

{"title":"Development of a triple-response system for surface plasmon-coupled emission (SPCE) based on metal-organic frameworks (MOFs) and its applications","authors":"Wei-Yu Jia,&nbsp;Yun Nie,&nbsp;Yue-Rong Wang,&nbsp;Yu-Wen Wang,&nbsp;Kai-Xin Xie","doi":"10.1016/j.saa.2026.128040","DOIUrl":"10.1016/j.saa.2026.128040","url":null,"abstract":"<div><div>Surface plasmon-coupled emission (SPCE) is a promising fluorescence analysis technique that uses a unique near-field coupling interaction to enhance fluorescence emission. As a type of metal-organic frameworks (MOFs), zeolitic imidazolate framework-8 (ZIF-8) was employed as a carrier to encapsulate fluorophore (Rhodamine B, RhB@ZIF-8) and successfully introduced into the SPCE platform to establish a system that integrates the superior optical performance of SPCE with the structural advantages of ZIF-8. The feasibility of the system was verified through pH and ATP stimulus responses, and such dual stimulus-response designs are highly innovative for SPCE. The shifts of the SPCE angle and signal intensity were attributed to the collapse of RhB@ZIF-8 induced by external stimuli. This system exhibited a pH detection range of 4.0–7.4 with desirable sensing performance and good reproducibility. A satisfactory linear correlation between angular displacement and ATP concentration was established as y = 1.52 x + 0.14 in the concentration range of 0.5–6.0 mM, with a detection limit of 0.039 mM. Most notably, the triple response of response time, angle displacement and signal modulation is achieved, which overcomes the limitation that the conventional SPCE depends on the change of fluorescence signal and provides a more flexible and efficient option for sensing.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"360 ","pages":"Article 128040"},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147853163","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}