Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第8页

Cyclodextrin: A spectroscopic and in-silico investigation as a size-dependent cytoplasmic protein stabilizer 环糊精：作为尺寸依赖性细胞质蛋白稳定剂的光谱和硅研究。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-15 DOI: 10.1016/j.saa.2025.126948

Laxmipriya Prusty , Devi Prasanna Behera , Harekrushna Sahoo

{"title":"Cyclodextrin: A spectroscopic and in-silico investigation as a size-dependent cytoplasmic protein stabilizer","authors":"Laxmipriya Prusty , Devi Prasanna Behera , Harekrushna Sahoo","doi":"10.1016/j.saa.2025.126948","DOIUrl":"10.1016/j.saa.2025.126948","url":null,"abstract":"<div><div>Understanding the effect of the surrounding environment of the cytoplasm on protein stability gives insight into developing successful drug-delivery vehicles and biopharmaceutical formulations. Here we investigate the interaction of a small, monomeric cytoplasmic protein, Cellular retinoic acid binding protein I (CRABPI), with natural polysaccharides, cyclodextrins (α-, β-, and γ-CD) of different sizes. The characteristic toroidal shape with a hydrophobic cavity allows interaction with the protein surface through host-guest interactions. Using different multi-dimensional approaches, spectroscopic analyses, and in silico studies gives an impactful observation on structural and conformational stability. The output highlights that γ-cyclodextrin has the highest binding affinity and stabilization effect. Enhancement of fluorescence intensity, lifetime, and secondary contents of protein with a decrease in structural fluctuations in in silico study strongly supports the outcome. β-CD shows moderate stabilizing behaviour, while α-CD engages primarily in superficial hydrogen bonding with minimal impact on protein conformation. It is significant to highlight that the large cavity size of γ-CD encapsulates the surface amino acids of CRABP I, supporting localized structural rigidification without disturbing the global fold of the protein. These results establish a clear structure–function relationship among the CDs and highlight their potential as targeted molecular stabilizers. Our results underscore the importance of γ-cyclodextrin as a promising molecular chaperone in protein delivery and stabilization strategies, thereby extending cyclodextrin applications beyond drug encapsulation towards potential roles in structural stabilization of cytoplasmic proteins (like CRABPI).</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126948"},"PeriodicalIF":4.6,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103216","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

Improving the performance of the echinococcosis diagnosis model based on serum Raman spectroscopy via the integration of convolutional neural network and support vector machine 基于卷积神经网络和支持向量机的融合改进了基于血清拉曼光谱的棘球蚴病诊断模型的性能。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-13 DOI: 10.1016/j.saa.2025.126945

Yukang Huang , Jiahui Huang , Xiangxiang Zheng , Aian Wu , Guohua Wu , Liang Xu , Guodong Lü

{"title":"Improving the performance of the echinococcosis diagnosis model based on serum Raman spectroscopy via the integration of convolutional neural network and support vector machine","authors":"Yukang Huang , Jiahui Huang , Xiangxiang Zheng , Aian Wu , Guohua Wu , Liang Xu , Guodong Lü","doi":"10.1016/j.saa.2025.126945","DOIUrl":"10.1016/j.saa.2025.126945","url":null,"abstract":"<div><div>Echinococcosis is a zoonotic parasitic disease characterized by its insidious nature and severe health impacts. Rapid and accurate screening is crucial for subsequent treatment. Previous studies have demonstrated that Raman spectroscopy combined with machine learning or deep learning can be used for rapid diagnosis of echinococcosis, but there remains room for improving diagnostic accuracy. Therefore, this study proposes combining a convolutional neural network with a support vector machine (CNN-SVM) for the analysis of serum Raman spectra, aiming to achieve high-accuracy classification of echinococcosis, liver cirrhosis, hepatocellular carcinoma, and normal control groups. After collecting the spectra of 573 serum samples, spectral features were extracted by the CNN and then classified using the SVM. The results show that the classification accuracy of CNN-SVM model is 96.5 %, which is better than the CNN (92.3 %) and SVM (89.3 %) used alone. Furthermore, in the binary classification task of detecting echinococcosis versus non-echinococcosis cases, the CNN-SVM model also achieved an accuracy of 96.5 %, surpassing the traditional dot immunogold filtration assay (88.7 %). In conclusion, the proposed CNN-SVM model demonstrates superior diagnostic performance for echinococcosis and holds significant clinical application potential.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126945"},"PeriodicalIF":4.6,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103253","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

A dual-modality sensor for pre-clicinal imaging of diabetes-associated copper dysregulation in vivo and in urine 一种用于体内和尿液中与糖尿病相关的铜调节失调的临床前成像的双模传感器。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-13 DOI: 10.1016/j.saa.2025.126946

Shuqin Chen , Miaowei Jiang , Hangbiao Wei , Fangkun Yang , Kai Wang , Li Li , Jinhui Shang

{"title":"A dual-modality sensor for pre-clicinal imaging of diabetes-associated copper dysregulation in vivo and in urine","authors":"Shuqin Chen , Miaowei Jiang , Hangbiao Wei , Fangkun Yang , Kai Wang , Li Li , Jinhui Shang","doi":"10.1016/j.saa.2025.126946","DOIUrl":"10.1016/j.saa.2025.126946","url":null,"abstract":"<div><div>Copper ions (Cu<sup>2+</sup>) play a critical role in physiological and pathological processes, including diabetes. However, detecting Cu<sup>2+</sup> with high sensitivity and specificity in diabetes remains challenging. In this study, we developed a hemicyanine-based copper ion probe (CUP) encapsulated in mPEG-DSPE nanoparticles (CUNP) for dual-modality fluorescence and photoacoustic (PA) imaging of Cu<sup>2+</sup>. CUNP exhibited excellent aqueous solubility, biocompatibility, and a turn-on response to Cu<sup>2+</sup>, with activate signals. In vivo studies in streptozotocin (STZ)-induced diabetic mice revealed elevated hepatic Cu<sup>2+</sup> levels, which were attenuated by metformin treatment, as confirmed by PA and fluorescence imaging. Urine analysis further revealed elevated Cu<sup>2+</sup> in diabetic patients. These findings highlight CUNP as a promising tool for non-invasive Cu<sup>2+</sup> monitoring in diabetes, with potential clinical applications in disease diagnosis and therapeutic evaluation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126946"},"PeriodicalIF":4.6,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093415","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

A novel fluorescence “on-off-on” peptidyl probe for highly selective and consecutive detection of Cu2+ and glyphosate and its multi-functional applications 一种新型荧光“开关-开关”肽基探针，用于高选择性和连续检测Cu2+和草甘膦及其多功能应用

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-13 DOI: 10.1016/j.saa.2025.126942

Mengying Jia , Yi Ren , Shiyi Xiong , Shiyang Li , Peng Wang , Chengqing Zhao

{"title":"A novel fluorescence “on-off-on” peptidyl probe for highly selective and consecutive detection of Cu2+ and glyphosate and its multi-functional applications","authors":"Mengying Jia , Yi Ren , Shiyi Xiong , Shiyang Li , Peng Wang , Chengqing Zhao","doi":"10.1016/j.saa.2025.126942","DOIUrl":"10.1016/j.saa.2025.126942","url":null,"abstract":"<div><div>Copper ions (Cu<sup>2+</sup>) and glyphosate (Glyp) pose serious threats to human health and the ecological environment, and it is of great significance to conduct efficient and sensitive detection of these substances. Herein, a simple and novel fluorescence “on-off-on” peptidyl probe <strong>NGGH</strong> with 7-Nitro-2,1,3-benzoxadiazole (NBD) conjugated tripeptide (Gly-Gly-His-NH<sub>2</sub>) was developed for relay detection of Cu<sup>2+</sup> and glyphosate in 100 % aqueous solutions, and the limit of detections (LODs) reached up to 24.4 nM and 4.8 nM for Cu<sup>2+</sup> and glyphosate, respectively. The binding stoichiometry of <strong>NGGH</strong> with Cu<sup>2+</sup> was proved to be 1:1 based on Job's plot curve, fluorescence titration, ESI-HRMS and theoretical calculations. Notably, fluorescence imaging of Cu<sup>2+</sup> and glyphosate revealed that <strong>NGGH</strong> was successfully applied on living cells and zebrafish larvae based on remarkable fluorescence behavior and low cytotoxicity. In addition, <strong>NGGH</strong> not only successfully determined Cu<sup>2+</sup> and glyphosate in two real samples, but also applied to monitor the residues of Cu<sup>2+</sup> and glyphosate in the surfaces of millet, kiwifruit and leaf. Furthermore, <strong>NGGH</strong> was fabricated into the fluorescence test strips and used for the visual detection of Cu<sup>2+</sup> and glyphosate using naked eye under the 365 nm UV lamp. Finally, we constructed the sensitive INHIBIT logic gate based on the fluorescence “on-off-on” response effect characteristic.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126942"},"PeriodicalIF":4.6,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093382","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

Eu(III)-incorporated HOFs as a ratiometric and visualized probe for sensitive detection of anthrax biomarker Eu(III)- hof作为炭疽生物标志物敏感检测的比例和可视化探针。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-13 DOI: 10.1016/j.saa.2025.126944

Lingxue Li , Yu Yang , Jiaojiao Yang , Kuangli Yu , Yating Wan , Lin Zhang , Yabing He , Dian Zhao

{"title":"Eu(III)-incorporated HOFs as a ratiometric and visualized probe for sensitive detection of anthrax biomarker","authors":"Lingxue Li , Yu Yang , Jiaojiao Yang , Kuangli Yu , Yating Wan , Lin Zhang , Yabing He , Dian Zhao","doi":"10.1016/j.saa.2025.126944","DOIUrl":"10.1016/j.saa.2025.126944","url":null,"abstract":"<div><div>Due to the high virulence and lethal effects of <em>Bacillus anthracis</em> spores, the efficient and visualized detection for the primary spore biomarker, 2,6-pyridine dicarboxylic acid (DPA), is of particular importance. In this work, <em>C</em><sub>3</sub>-symmetric tris(4-carboxyphenyl)amine (TCA), was selected to construct a water-stable hydrogen-bonded organic framework (HOF-16) with partly-bare carboxyl groups. By the coordination of Eu<sup>3+</sup> with the O atoms on carboxyl groups, the as-obtained hybrid material Eu<sup>3+</sup>@HOF-16 shows a single blue-emissive band derived from TCA. When exposed to DPA, the red characteristic emission of Eu<sup>3+</sup> was significantly increased based on the coordication interaction and energy transfer between DPA and Eu<sup>3+</sup>. Meanwhile, the competitive absorption between DPA and TCA resulted in the decreased luminescence of TCA. Eu<sup>3+</sup>@HOF-16 was therefore developed as a turn-on and ratiometric fluorescence probe for DPA. The results showed that Eu<sup>3+</sup>@HOF-16 has a good linear response to DPA in the concentration range of 0–90 μM in aqueous solution, with excellent water stability, high sensitivity (limit of detection = 104 nM) and good selectivity. To conclude, the proposed strategy enables efficient and reliable DPA monitoring, exhibiting remarkable performance in pathogenic agent screening while addressing critical needs in water security and human health management.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126944"},"PeriodicalIF":4.6,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103244","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

Multimodal deep learning method based on multiple spectra for lung cancer early diagnosis 基于多谱的多模态深度学习方法用于肺癌早期诊断

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-12 DOI: 10.1016/j.saa.2025.126932

Haolin Zhang, Yafeng Qi, Han Xu, Ruichan Lv

{"title":"Multimodal deep learning method based on multiple spectra for lung cancer early diagnosis","authors":"Haolin Zhang, Yafeng Qi, Han Xu, Ruichan Lv","doi":"10.1016/j.saa.2025.126932","DOIUrl":"10.1016/j.saa.2025.126932","url":null,"abstract":"<div><div>Lung cancer remains one of the most lethal malignancies worldwide, and the early and accurate diagnostic is critical. Traditional diagnostic techniques such as imaging and histopathology often suffer from limitations including high cost, radiation exposure, and reliance on expert experience. In this study, a multimodal deep learning method based on multiple spectra is proposed for lung cancer detection. The method integrates four common spectra including Fourier transform infrared spectra, UV–vis absorbance spectra, fluorescence spectra, and Raman spectra into a unified detection framework. Specifically, every spectrum sample is represented by its one-dimensional (1D) sequence and two-dimensional (2D) Gramian Angular Summation Field (GASF) image. A dual-branch architecture was designed to capture 1D patterns and 2D features. These complementary features are fused through a MambaVision-based fusion module to achieve efficient cross-modal interaction and global context modeling. The proposed method achieved outstanding performance with accuracy of 97.65 %, precision of 98.14 %, recall of 97.52 %, F1-score of 97.82 %, and AUC of 99.76 %. Moreover, the comparison and ablation experiments confirm the superiority of the training strategy and the proposed method. Interpretability analysis based on T-SNE and Class Activation Mapping proves that the model focuses on meaningful spectral regions in the detection process. This work demonstrates a promising paradigm for spectral-based intelligent diagnosis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126932"},"PeriodicalIF":4.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060432","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

Pharmacokinetics and molecular-level insights into 5-Methyl-3-(trifluoromethyl)-1H-pyrazole for anticancer action: Spectroscopic profiling, solvent interactions, topological analysis and ADME–QSAR predictions 5-甲基-3-（三氟甲基）- 1h -吡唑抗癌作用的药代动力学和分子水平：光谱分析、溶剂相互作用、拓扑分析和ADME-QSAR预测。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-12 DOI: 10.1016/j.saa.2025.126940

M. Thirunavukkarasu , R. Monika , S. Nithya , Manickam Selvaraj , Mohammed A. Assiri , P. Prabakaran , S. Selvaraj , D. Thirumurugan

{"title":"Pharmacokinetics and molecular-level insights into 5-Methyl-3-(trifluoromethyl)-1H-pyrazole for anticancer action: Spectroscopic profiling, solvent interactions, topological analysis and ADME–QSAR predictions","authors":"M. Thirunavukkarasu , R. Monika , S. Nithya , Manickam Selvaraj , Mohammed A. Assiri , P. Prabakaran , S. Selvaraj , D. Thirumurugan","doi":"10.1016/j.saa.2025.126940","DOIUrl":"10.1016/j.saa.2025.126940","url":null,"abstract":"<div><div>This study investigated the structural and spectroscopic characteristics of 5-methyl-3-(trifluoromethyl)-1H-pyrazole through PXRD/Rietveld refinement and DFT methods. A PES scan revealed two conformers, with Conformer <em>I</em> exhibiting the lowest energy at −602.619 Hartree (a.u.). Structural and topological analyses, including AIM, LOL, ELF, and RDG, were conducted, extended to dimeric and trimeric forms to elucidate intermolecular interactions. Vibrational analysis (FT-IR and FT-Raman) was performed to identify functional groups and bonding features, while <sup>1</sup>H/<sup>13</sup>C NMR studies were conducted to analyse chemical shift variations associated with the dimeric and trimeric forms. Solvent effect on reactivity was assessed using FMO analysis. Intermolecular hydrogen bonding and crystal structure were characterized using Hirshfeld-surface analysis. Experimental and theoretical UV–Vis absorption spectra across various solvents have pinpointed regions of electronic transitions. Solute-solvent interaction parameters (<span><math><msup><mi>π</mi><mo>∗</mo></msup><mo>,</mo><mi>α</mi></math></span> and <span><math><mi>β</mi></math></span>) with a correlation (R<sup>2</sup> = 0.93789) revealed a strong influence of solvent polarity and hydrogen-bonding properties on the absorption maxima (λ<sub>max</sub>) of the compound. ADMET predictions indicate strong drug-development potential with high blood–brain barrier (BBB) penetration, low metabolic liability, and good oral bioavailability, but minimal hERG inhibition. The compound showed binding energies of −8.47 and − 8.01 kcal mol<sup>−1</sup> against MAP3K14 (NIK) target proteins, suggesting potential anticancer activity.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126940"},"PeriodicalIF":4.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093405","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

Highly sensitive and selective fluorescent detection of vitamin D3 in human serum using carbon quantum dots/nano-graphite hybrid sensor 碳量子点/纳米石墨混合传感器对人血清维生素D3的高灵敏度和选择性荧光检测。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-12 DOI: 10.1016/j.saa.2025.126936

Xinqiu Xu , Junbo Zhang , Qihui Wang , Yehao Yan , Ziheng Wang , Zhi Li , Yujia Wang , Yin Wei

{"title":"Highly sensitive and selective fluorescent detection of vitamin D3 in human serum using carbon quantum dots/nano-graphite hybrid sensor","authors":"Xinqiu Xu , Junbo Zhang , Qihui Wang , Yehao Yan , Ziheng Wang , Zhi Li , Yujia Wang , Yin Wei","doi":"10.1016/j.saa.2025.126936","DOIUrl":"10.1016/j.saa.2025.126936","url":null,"abstract":"<div><div>This study explores the use of carbon quantum dots (CQDs), aptamers (Apt), and nanographite (NG) for fluorescent sensing of vitamin D. CQDs-Apt conjugates adsorb onto the surface of NG via π-π stacking interactions, inducing an internal filter effect (IFE) that quenches the intrinsic fluorescence of the CQDs-Apt complex. In the presence of vitamin D, this internal filter effect is disrupted, resulting in the recovery of fluorescence from the CQDs-Apt conjugates. The sensor exhibits a linear response range from 0 to 900 nM with a detection limit of 20.87 nM (calculated using the 3σ method). Importantly, this sensor has been successfully applied to detect vitamin D in blood samples. Furthermore, the aptamer sensors based on carbon quantum dots can effectively distinguish the interfering substances in serum. This technology offers advantages such as high sensitivity, selectivity, simplicity of operation, thus opening new avenues for the development of vitamin sensing platforms.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126936"},"PeriodicalIF":4.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093397","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

An enhanced convolutional neural network architecture for nondestructive detection of microbial contamination on eggshells through hyperspectral imaging 基于高光谱成像的蛋壳微生物污染无损检测的增强卷积神经网络结构。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-12 DOI: 10.1016/j.saa.2025.126943

Pauline Ong , Shih-Yen Chiu , Yen-Chou Kuan , I-Lin Tsai , Yu-Jen Wang , Yung-Kun Chuang

{"title":"An enhanced convolutional neural network architecture for nondestructive detection of microbial contamination on eggshells through hyperspectral imaging","authors":"Pauline Ong , Shih-Yen Chiu , Yen-Chou Kuan , I-Lin Tsai , Yu-Jen Wang , Yung-Kun Chuang","doi":"10.1016/j.saa.2025.126943","DOIUrl":"10.1016/j.saa.2025.126943","url":null,"abstract":"<div><div>Eggs, a key dietary staple globally, are valued for their high nutritional content. However, the safety of eggshells is often compromised by microbial contamination. In this study, we developed a reliable, noninvasive method for detecting the aerobic plate count on eggshells through hyperspectral imaging (HSI) combined with a deep learning approach. Visible–near infrared HSI data (450–1100 nm) were collected for 108 egg samples. To address the high dimensionality of HSI data, three wavelength selection methods—competitive adaptive reweighted sampling, selectivity ratio, and variable importance in projection (VIP)—were used to extract the most informative spectral features. A modified convolutional neural network (CNN) enhanced with channel attention (CA) and depthwise separable convolution (DSC; termed CA-DSC-CNN) was developed to efficiently model spectral–spatial features while reducing computational complexity. CA-DSC-CNN with wavelengths selected using VIP outperformed its state-of-the-art counterparts, yielding a correlation coefficient of 0.8959 for the prediction set and a root mean square error of 0.2396. These values surpassed those of conventional chemometric models, including partial least squares regression, multiple linear regression, support vector regression and standard CNNs. This study demonstrated that HSI integrated with advanced deep learning techniques enabled the rapid, nondestructive detection of microbial contamination on eggshells, contributing to improved safety in egg processing and storage.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126943"},"PeriodicalIF":4.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145093404","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

Unraveling the structural, optoelectronic and vibrational properties of L-phenylalanine L-phenylalaninium malonate crystal: An experimental and theoretical approach l -苯丙氨酸丙二酸盐晶体的结构、光电和振动特性：实验和理论方法

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-12 DOI: 10.1016/j.saa.2025.126937

A.S. Costa , J.G. Silva Filho , P.F. Façanha Filho

{"title":"Unraveling the structural, optoelectronic and vibrational properties of L-phenylalanine L-phenylalaninium malonate crystal: An experimental and theoretical approach","authors":"A.S. Costa , J.G. Silva Filho , P.F. Façanha Filho","doi":"10.1016/j.saa.2025.126937","DOIUrl":"10.1016/j.saa.2025.126937","url":null,"abstract":"<div><div>A combined experimental and computational investigation was conducted on the crystal <em>L</em>-phenylalanine <em>L</em>-phenylalaninium malonate (LPPMA) to explore its structural, electronic, vibrational, and thermal properties. X-ray diffraction analysis confirmed that LPPMA crystallizes in the monoclinic P2₁ space group, with zwitterionic and cationic phenylalanine molecules and malonate anions forming hydrogen-bonded layers and orthogonal hydrophobic stacking. Molecular and solid-state (periodic) DFT calculations were also performed. The LDA-D band structure revealed a quasi-degenerate fundamental electronic gap of 4.14 eV, with the highest occupied and lowest unoccupied crystal orbitals (HOCO and LUCO) localized on Phe and Phe<sup>+</sup> units, respectively. Complementary hybrid functional calculations using HSE06 yielded an increased band gap of 5.48 eV, providing a more accurate upper-bound estimate in agreement with the material's insulating character. TD-DFT/B3LYP molecular calculations predicted a strong vertical excitation at 5.69 eV, in close agreement with the most intense experimental UV–vis absorption band at 5.99 eV. Temperature-dependent Raman spectroscopy (298–468 K) demonstrated redshifts and progressive intensity loss of vibrational modes, culminating in irreversible spectral suppression above 468 K. DFPT simulations supported vibrational assignments and elucidated the role of supramolecular interactions in stabilizing the crystal structure under thermal stress. Thermogravimetric and thermal analyses identified a five-step thermal degradation process, associated with the sequential release of NH₃, CO₂, and CH₂ fragments.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126937"},"PeriodicalIF":4.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106090","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