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{"title":"Rapid detection of food quality indicators using ELM and near-infrared spectroscopy.","authors":"Lei Shi, Yu Yang, Dandan Zhai, Peng Li","doi":"10.1016/j.saa.2025.126766","DOIUrl":"10.1016/j.saa.2025.126766","url":null,"abstract":"<p><p>To achieve rapid, non-destructive detection of food quality indicators, this study introduces a novel method that combines near-infrared (NIR) spectroscopy with the Extreme learning machine (ELM) model. Eight spectral preprocessing methods and three wavelength selection algorithms were evaluated for predicting total ginsenoside content (TGC) and protein content (PC), along with a comparative analysis of the ELM model's performance against support vector regression and random forest. Results showed that Savitzky-Golay smoothing with standard normal variate was the best preprocessing method, K-means clustering provided the optimal wavelength selection algorithm, and the ELM model demonstrated the best performance. Specifically, the ELM based on K-means method achieved optimal results: R² of 0.9431, RMSE of 0.2933 mg/g, rRMSE of 0.0824, RPD of 4.2386, and P-time of 4 × 10^-7 s for TGC; and R² of 0.9764, RMSE of 4.1361 mg/g, rRMSE of 0.0337, RPD of 6.1295, and P-time of 2 × 10^-7 s for PC. In summary, combining NIR spectroscopy with the ELM model and clustering-based wavelength selection algorithm offers a reliable and practical solution for rapid, non-destructive, and accurate detection of food quality indicators.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126766"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144805563","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid factorization of single EEM for dissolved organic matter analysis.","authors":"Xueqin Li, Zhenjie Zhou, Xiaoping Wang","doi":"10.1016/j.saa.2025.126752","DOIUrl":"10.1016/j.saa.2025.126752","url":null,"abstract":"<p><p>Fluorescence excitation-emission matrix (EEM) spectroscopy is a crucial analytical tool for characterizing dissolved organic matter in aquatic systems. The factorization of mixed spectral components within EEMs has long been the main subject of data interpretation, prompting widespread adoption of trilinear decomposition such as parallel factor analysis (PARAFAC). However, the requirements of multi-sample dataset and manual judgment pose limitations to PARAFAC analysis, particularly hindering the real-time and in-situ applications. This study introduces a rapid decomposition approach capable of automatically decomposing single EEM input into fluorescent components. The proposed approach, termed empirical initialization non-negative matrix factorization (EI-NMF), comprises three core steps: (1) chemical rank estimation via singular value decomposition (SVD), (2) empirical initialization based on statistical analysis, and (3) non-negative matrix factorization with multiplicative updates. Simulated data and natural water samples were used to verify the feasibility of proposed approach. Validation on simulated data yielded satisfactory results: EI-NMF achieved accurate chemical rank determination and component spectral recovery (Tucker congruence coefficients >0.9) relative to the true component spectra. Decomposition results of unseen natural samples further confirmed that EI-NMF can effectively processes single EEM inputs, yielding decomposition outcomes with excellent accuracy and chemical interpretability. This computationally efficient framework enables real-time decomposition of individual EEMs (processing time <0.1 s), offering significant potential for in situ monitoring of aquatic fluorescent components.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126752"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144805564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering tactics for organelle targeting behavior and PDT efficiency by fine structural regulation.","authors":"Fei Zhang, Xueke Yan, Xiaoxiao Wu, Kunwei Ma, Jiong Li, Jiaxin Kang, Baolei Fan, Baoqing Zhao, Huifang Su, Min Li","doi":"10.1016/j.saa.2025.126777","DOIUrl":"10.1016/j.saa.2025.126777","url":null,"abstract":"<p><p>Organic photosensitizers (PSs) with organelle targeting and photodynamic therapy (PDT) performance have received extensive attention from scientific researchers. In this study, diphenylamine-xanthene compounds with aggregation-induced emission (AIE) properties were designed and synthesized. The different organelle-targeting performance of the photosensitizer was achieved by subtly regulating the functional group connected to the aldehyde group. These aggregation-induced emission luminogens (AIEgens) can not only specifically target organelles, but also effectively produce reactive oxygen species (ROS) under visible light irradiation. Mitochondria-targeting AIE compounds with cationic groups (OCH₃-AP) have better ROS generation capacity and cell phototoxicity than compound (OCH₃-AM) targeting lipid droplets (LDs). Through in vivo experiments, it was found that OCH₃-AP has a long retention ability in live tumor tissues and have potential application value in photodynamic cancer therapy.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126777"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144812816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kaempferol and curcumin as fluorescent probes for DNA topologies: Integrated spectroscopic and computational study.","authors":"Bidisha Sengupta, Justin Lovett, Khang Nguyen, Mehdi Sahihi","doi":"10.1016/j.saa.2025.126780","DOIUrl":"10.1016/j.saa.2025.126780","url":null,"abstract":"<p><p>Kaempferol (3,4',5,7-tetrahydroxyflavone, KMP) and curcumin (diferuloylmethane, CUR) are naturally occurring polyphenolic compounds with broad therapeutic potential, including anticancer, antioxidant, and anti-inflammatory properties. Among their molecular targets, DNA plays a central role, particularly through interactions with non-canonical DNA structures such as G-quadruplexes (G₄) and i-motifs (C₄), which form in guanine- and cytosine-rich genomic regions, respectively. These structures regulate telomere maintenance, gene expression, and genomic stability, making them attractive drug targets. In this study, we investigate the binding behavior of KMP and CUR with G₄, C₄, and duplex calf thymus DNA (calf thymus (CT)-DNA) using an integrated spectroscopic and computational approach. Circular dichroism, UV-visible absorption, and fluorescence spectroscopy were used to monitor ligand-induced structural and photophysical changes. CUR exhibited pronounced solvatochromism, with emission maxima shifting according to solvent polarity and DNA topology and showed the strongest fluorescence enhancement in G₄ DNA. KMP displayed excited state intramolecular proton transfer (ESIPT), with the highest tautomeric emission observed in G₄ structures. However, G₄ also facilitated ground-state anion formation at the 3-OH group of KMP, which suppressed ESIPT by interfering with intramolecular hydrogen bonding between C(4) = O and 3-OH. ESIPT was least prominent in C₄, and moderate in duplex DNA, where anion formation was less favored. Displacement assays using ethidium bromide (EtBr) provided functional insight into the competitive binding dynamics, confirming groove and loop binding for both ligands in G₄ and C₄ DNA, while KMP also exhibited intercalative binding in duplex DNA. Molecular docking and molecular dynamics simulations corroborated these findings, revealing stable ligand-DNA complexes and specific interaction modes. This comprehensive approach highlights CUR as a polarity-sensitive reporter and KMP as a thermally and structurally responsive ESIPT fluorophore. Together, they represent promising tools for probing DNA topology and developing targeted molecular diagnostics or therapeutic strategies centered on nucleic acid structure recognition.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126780"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144812817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vibrational spectroscopy methods reveal biochemical changes associated with the glial scar formation after traumatic brain injury.","authors":"Kamil Kawon, Zuzanna Setkowicz, Zuzanna Rauk, Joanna Chwiej","doi":"10.1016/j.saa.2025.126782","DOIUrl":"10.1016/j.saa.2025.126782","url":null,"abstract":"<p><p>Traumatic brain injury (TBI) is a serious clinical and social problem. Millions of TBI cases, that require hospitalization and consequently burden social security systems, are reported each year. Analysis of the time course of changes that occur in the brain after primary injury may help indicate therapeutic goals and treatment directions that will minimize severe secondary effects of TBI. Existing animal models simulating the development of TBI in human are divided into two main groups, namely into diffuse and local models. Diffuse injury models are ideal for studying concussions and long-term effects of TBI, as they replicate global changes occurring in brain. Local injury models excel in examining focal brain damage and testing region-specific therapies, they also offer greater control and reproducibility. In our study local induction of TBI enabled better control of the extent of the damage and thus reduced the number of animals needed for the experiment. As part of the work, Fourier transform infrared microspectroscopy and complementary Raman microscopy were used to track the time course of biochemical changes that occur in the rat cerebral cortex as a result of its local mechanical damage. Comparative studies, carried out for the injury site and microscopically unaffected area of the cerebral cortex, indicated some anomalies in the accumulation and structure of organic compounds, including a reduction of the level of cholesterol/cholesterol esters (approx. 30 % in first two examined periods after TBI) and the compounds containing phosphate groups (approx. 25 %), as well as the conformational changes of proteins and lipids in the injury site comparing to unchanged cortex tissue. The comparison of the glial scar development in male and female rats showed only a very subtle differences between sexes. Among them it is necessary to mention the diminished unsaturation degree of lipids within the scar in case of female rats that was not found in males. The obtained results substantiated that vibrational microspectroscopy methods represent powerful, non-destructive tool of high-resolution biomolecular analysis of brain tissue. These techniques enable the identification of biochemical alterations linked to glial scarring following TBI, allow for the monitoring of the dynamics of this process, and provide insights into the sex-dependence of the recorded anomalies. This knowledge could prove instrumental in identifying potential diagnostic and prognostic biomarkers of TBI, as well as in the development of new therapeutic strategies for managing this condition.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126782"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144812819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning of excitation wavelength to achieve dual-channel detection of Cr(VI) by cellulose-based carbonized polymer dots.","authors":"Jiaqi Wang, Yuan Fu, Dong Liang, Jiangbo Pan, YiChang Jing, Changhe Liao, Di Wang, Shuangying Wei, Chengyu Wang, Jian Li","doi":"10.1016/j.saa.2025.126771","DOIUrl":"10.1016/j.saa.2025.126771","url":null,"abstract":"<p><p>Carbonized polymer dots (CPDs), a new nanofluorescent materials inheriting the advantages of CDs, have been widely studied for their excellent physicochemical stability and tunable fluorescence properties, and have extensive application in the fields of optoelectronic devices and environmental monitoring. In this study, nitrogen-doped CPDs (CMC-M-CPDs) were synthesized via hydrothermal reaction using carboxymethyl cellulose (CMC) and melamine (M), which allowed N doping to improve the luminescence of CPDs through cross-linking and reduction of the energy gap. Due to the excitation-dependent, the luminescence wavelength of CPDs can be tuned, so these CPDs exhibit two optimal emission centers in the fluorescence spectra, which originate from the carbon core and the surface, respectively. A significant quenching effect on the luminescence of CMC-M-CPDs at 457 nm and 515 nm was exhibited due to static quenching of Cr(VI). Therefore, dual-channel fluorescence detection of Cr(VI) can be achieved, allowing detection using both excitation wavelengths to be carried out concurrently and mutually verified in complex environments. This improves the accuracy of detection, with limits of detection (LOD) of 60.15 nM and 93.95 nM, respectively. The CMC-M-CPDs demonstrate excellent selectivity and anti-interference in the detection of Cr(VI), with a quenching response occurring within 1 s. This dual-channel fluorescent probe can also be applied for sensitive detection in tap water and Songhua River water. Furthermore, the fluorescence of quenched CPDs can be restored by adding ascorbic acid (AA), achieving a maximum recovery efficiency of 96.6 %.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126771"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144801339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A mitochondria-targeting near-infrared multifunctional fluorescent probe based on carbazole and its application in biological imaging.","authors":"Yun Dong, Zhiqi Zhou, Yana Tao, Weiju Zhu, Cun Li, Min Fang","doi":"10.1016/j.saa.2025.126764","DOIUrl":"10.1016/j.saa.2025.126764","url":null,"abstract":"<p><p>Polarity, viscosity and peroxynitrite (ONOO^-) are key factors in determining mitochondrial function and activity, and real-time monitoring of these parameters is important for gaining insight into the physiological mechanisms involved. In this study, we developed a new multifunctional fluorescent probe CNB-2 for monitoring mitochondrial polarity, viscosity, and ONOO^- level fluctuations. CNB-2 demonstrated robust responses to polarity and viscosity, with its fluorescence intensity exhibiting a strong linear correlation to the logarithm of polarity parameters and viscosity, increasing significantly as these parameters rise. Notably, for ONOO^- detection, CNB-2 is characterized by rapid response, high selectivity, a low detection limit (51.3 nM), and a large Stokes shift (130 nm). Moreover, CNB-2 can be used for live cell imaging of mitochondrial polarity, viscosity, and ONOO^-, as well as monitoring of changes in ONOO^- concentration in real-time during ferroptosis. Therefore, the prepared probe CNB-2 provides a reliable tool for better understanding the mitochondrial microenvironment and a new way for diagnosing ferroptosis-related diseases.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"345 ","pages":"126764"},"PeriodicalIF":4.6,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144801337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"How important is domain-specific language model pretraining and instruction finetuning for biomedical relation extraction?","authors":"Aviv Brokman, Ramakanth Kavuluru","doi":"10.1007/978-3-031-97141-9_6","DOIUrl":"https://doi.org/10.1007/978-3-031-97141-9_6","url":null,"abstract":"<p><p>Major technical advances in the general NLP domain are often subsequently applied to the high-value, data-rich biomedical domain. The past few years have seen generative language models (LMs), instruction finetuning, and few-shot learning become foci of NLP research. As such, generative LMs pretrained on biomedical corpora have proliferated and biomedical instruction finetuning has been attempted as well, all with the hope that domain specificity improves performance on downstream tasks. Given the nontrivial effort in training such models, we investigate what, if any, benefits they have in the key biomedical NLP task of relation extraction. Specifically, we address two questions: (1) Do LMs trained on biomedical corpora outperform those trained on general domain corpora? (2) Do models instruction finetuned on biomedical datasets outperform those finetuned on assorted datasets or those simply pretrained? We tackle these questions using existing LMs, testing across four datasets. In a surprising result, general-domain models typically outperformed biomedical-domain models. However, biomedical instruction finetuning improved performance to a similar degree as general instruction finetuning, despite having orders of magnitude fewer instructions. Our findings suggest it may be more fruitful to focus research effort on larger-scale biomedical instruction finetuning of general LMs over building domain-specific biomedical LMs.</p>","PeriodicalId":92107,"journal":{"name":"Natural language processing and information systems : ... International Conference on Applications of Natural Language to Information Systems, NLDB ... revised papers. International Conference on Applications of Natural Language to Info...","volume":"15836 ","pages":"80-94"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12367199/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144981967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-View and Multi-Scale Alignment for Contrastive Language-Image Pre-training in Mammography.","authors":"Yuexi Du, John A Onofrey, Nicha C Dvornek","doi":"10.1007/978-3-031-96625-5_17","DOIUrl":"10.1007/978-3-031-96625-5_17","url":null,"abstract":"<p><p>Contrastive Language-Image Pre-training (CLIP) demonstrates strong potential in medical image analysis but requires substantial data and computational resources. Due to these restrictions, existing CLIP applications in medical imaging focus mainly on modalities like chest X-rays that have abundant image-report data available, leaving many other important modalities under-explored. Here, we propose one of the first adaptations of the full CLIP model to mammography, which presents significant challenges due to labeled data scarcity, high-resolution images with small regions of interest, and class-wise imbalance. We first develop a specialized supervision framework for mammography that leverages its multi-view nature. Furthermore, we design a symmetric local alignment module to better focus on detailed features in high-resolution images. Lastly, we incorporate a parameter-efficient fine-tuning approach for large language models pre-trained with medical knowledge to address data limitations. Our multi-view and multi-scale alignment (MaMA) method outperforms state-of-the-art baselines for three different tasks on two large real-world mammography datasets, EMBED and RSNA-Mammo, with only 52% model size compared with the largest baseline.</p>","PeriodicalId":73379,"journal":{"name":"Information processing in medical imaging : proceedings of the ... conference","volume":"15830 ","pages":"247-262"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12456755/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145139326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Contrast-Invariant Self-supervised Segmentation for Quantitative Placental MRI.","authors":"Xinliu Zhong, Ruiying Liu, Emily S Nichols, Xuzhe Zhang, Andrew F Laine, Emma G Duerden, Yun Wang","doi":"10.1007/978-3-032-05997-0_13","DOIUrl":"10.1007/978-3-032-05997-0_13","url":null,"abstract":"<p><p>Accurate segmentation is critical for quantitative analysis of the placenta, yet remains challenging in T2*-weighted MRI due to echo-dependent contrast variation and limited manual annotations across echoes. We propose a contrast-augmented segmentation framework that exploits the inherent diversity of multi-echo T2*-weighted MRI to learn robust, contrast-invariant representations. Our method integrates: (i) masked autoencoding (MAE) for self-supervised pretraining on unlabeled multi-echo slices; (ii) masked pseudo-labeling (MPL) for semi-supervised domain adaptation across echo times; and (iii) global-local collaboration to align patch-level features with global anatomical context. We further introduce a semantic matching loss to encourage representation consistency across echoes of the same subject. Experiments on a clinical multi-echo placental MRI dataset demonstrate that our approach generalizes effectively across echo times and outperforms supervised baselines. To our knowledge, this is the first systematic framework tailored to multi-echo placental segmentation in T2*-weighted MRI.</p>","PeriodicalId":521087,"journal":{"name":"Perinatal, preterm and paediatric image analysis (2025)","volume":"16118 ","pages":"141-152"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12498333/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145246275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}