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

{"title":"SERS-based deep learning approach for early detection of gestational diabetes mellitus","authors":"Huizhen Lin ,&nbsp;Jiawang Chen ,&nbsp;Yiming Chen ,&nbsp;Dechan Lu","doi":"10.1016/j.saa.2026.127472","DOIUrl":"10.1016/j.saa.2026.127472","url":null,"abstract":"<div><div>Early and precise diagnosis of gestational diabetes mellitus (GDM) is crucial for improving maternal and neonatal outcomes and reducing the risk of adverse pregnancy events. However, current clinical screening methods for GDM still exhibit limitations in detection speed, sensitivity and convenience, making it difficult to meet the clinical demand for rapid early-pregnancy screening. To address this, we propose a novel strategy for early GDM diagnosis based on surface-enhanced Raman spectroscopy (SERS) combined with deep learning, aiming to achieve rapid and accurate early screening. Characteristic SERS spectra of serum were obtained using a substrate based on silver nanoparticles (Ag NPs). A fused PCA-CNN model integrating principal component analysis (PCA) for dimensionality reduction and a one-dimensional convolutional neural network (1D-CNN) for feature learning was developed. The PCA-CNN model effectively extracts potential biomarker features from serum SERS spectra, achieving a diagnostic accuracy of 93.7%, with sensitivity and specificity of 0.95 and 0.93, respectively. Moreover, the entire detection process can be completed within 30 min, requires about 2.5 μL of serum per sample, and involves minimal preprocessing, highlighting both efficiency and practicality. This study provides a novel method for early GDM screening that combines high diagnostic performance with clinical applicability, offering promising technical support for early intervention and clinical management of GDM.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127472"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976114","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":"The composition and content of trace compounds in the aroma of Chinese liquor by Fourier transform infrared (FTIR) difference spectroscopy","authors":"Xingyue Li ,&nbsp;Zi Wang ,&nbsp;Jialin Bai ,&nbsp;Botao Yao ,&nbsp;Yixiao Dong ,&nbsp;Yanni Zhao ,&nbsp;Zhiqiang Wang ,&nbsp;Ruiting Zhang ,&nbsp;Lin Ma ,&nbsp;Ke Lin","doi":"10.1016/j.saa.2026.127462","DOIUrl":"10.1016/j.saa.2026.127462","url":null,"abstract":"<div><div>The aroma of liquor is one of the key indicators used to evaluate the liquor. Therefore, accurately determining the composition and its content of a liquor's aroma is crucial for assess its quality. In this study, Fourier transform infrared difference spectroscopy was used to record the aroma composition of Chinese liquor at room temperature. Through measuring the infrared absorption spectra of the volatiles from liquor and an aqueous ethanol solution, the spectra of the trace chemical compounds in the aroma were obtained using the difference spectroscopy. According to the infrared absorption spectra of standard compounds, the vibrational bands in the IR spectra of the aroma in eight different brands of Chinese liquor were regarded as the molecular vibration from ethyl acetate, ethyl lactate, ethyl caproate, caproic acid and isoamyl alcohol. Using the Lambert Beer's law, the contents of these trace compounds were quantitatively determined to be around 1–6 mg/L. This study demonstrates the difference IR spectroscopy is a powerful tool for assess quality of liquor.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127462"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976050","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 dual-probe SERS aptasensor for ultrasensitive detection of acrylamide in food","authors":"Xiaoying Yang,&nbsp;Qian Liu,&nbsp;Lisha Xiang,&nbsp;Xiang Li,&nbsp;Tianxiang Li,&nbsp;Chao Kang,&nbsp;Dongmei Chen,&nbsp;Wanliang Yang","doi":"10.1016/j.saa.2025.127322","DOIUrl":"10.1016/j.saa.2025.127322","url":null,"abstract":"<div><div>This study developed an aptamer sensor based on surface-enhanced Raman scattering (SERS) for the highly sensitive and selective detection of acrylamide (AAm) in food. Au@4MBA@Ag core-shell nanoparticles were synthesized and functionalized with thiol-modified AAm aptamers (Apt) to serve as signal probes. Meanwhile, Fe₃O₄@PEI@Ag magnetic nanoparticles were prepared and modified with complementary DNA (cDNA) to act as capture probes. The two probes were combined through Apt-cDNA hybridization to form a complete SERS sensing system. The structure and surface properties of Fe₃O₄@PEI@Ag were systematically characterized using various characterization methods, and its SERS enhancement performance was validated using Rhodamine 6G (R6G). Similarly, Au@4MBA@Ag was characterized to confirm its excellent SERS activity and reproducibility. The constructed SERS aptamer sensor achieves a detection limit as low as 3.26 × 10⁻¹⁰ M for AAm, and the aptamer sensor shows no response to structural analogues (such as acrylic acid and methacrylamide), demonstrating excellent specificity. In actual sample testing, the recovery rate was 90%–110%, highly consistent with HPLC detection results (recovery rate of 90%–110%). Therefore, this sensor offers advantages such as ease of operation, rapid detection, and strong resistance to interference, providing a reliable new method for trace detection of AAm in food.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127322"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146032203","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":"Fabrication of AAO-based 3D particle-in-cavity nanostructures for ultrasensitive SERS detection","authors":"Jun Dong ,&nbsp;Yimeng Fan ,&nbsp;Ziqing Fang ,&nbsp;Guanwei Feng ,&nbsp;Qingyan Han ,&nbsp;Chengyun Zhang ,&nbsp;Rong Chen ,&nbsp;Jinchao Miao ,&nbsp;Jianxia Qi ,&nbsp;Wei Gao","doi":"10.1016/j.saa.2026.127473","DOIUrl":"10.1016/j.saa.2026.127473","url":null,"abstract":"<div><div>Surface-enhanced Raman scattering (SERS) has emerged as a powerful tool for food safety analysis. We present a three-dimensional particle-in-cavity substrate that utilizes plasmonic cavity resonances for highly sensitive detection. Fabricated by a convenient transfer of AuNPs onto an anodic aluminum oxide (AAO) template, this design facilitates scalable production. The synergistic cavity-particle interplay yields a 4.24-fold SERS enhancement over a conventional flat Si substrate. The substrate demonstrated high sensitivity with a Rh6G enhancement factor of 1.77 × 10⁹, excellent uniformity showcasing relative standard deviations of 9.17% for Rh6G and 8.54% for crystal violet, and strong log-concentration linearity with correlation coefficients reaching 0.988 for Rh6G and 0.989 for Crystal Violet. It maintained 60% of its initial signal intensity after 30 days of storage and achieved an aspartame detection limit as low as 0.0078 g/L, demonstrating its excellent detection capability.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127473"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146013940","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":"Effect of external electric fields on the ESIPT process and photophysical properties of benzothiadiazole derivative","authors":"Yulei Zhang ,&nbsp;Xingzhu Tang ,&nbsp;Lei Wang ,&nbsp;Ye Wang ,&nbsp;Chaofan Sun","doi":"10.1016/j.saa.2026.127501","DOIUrl":"10.1016/j.saa.2026.127501","url":null,"abstract":"<div><div>Focusing theoretically on the Excited State Intramolecular Proton Transfer (ESIPT) process, this study evaluates how external electric fields (EEFs) modulate both ESIPT dynamics and the photophysical behavior of a benzothiadiazole derivative, 2-(Benzo[c] Weller (1955), Huang et al. (2024), Lu and He (2021) [1, 2, 5] thiadiazol-4-yl)-N, N-diethylpyridin-4-amine (BZ-4, <em>Chem. Commun., 2024, 60, 9105</em>) using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. Analyses of dihedral angle variations in molecular structures, including infrared (IR) vibrational spectra related to bond lengths, bond angles, and intramolecular hydrogen bond (IHB) parameters, demonstrate that hydrogen bond strength varies under different EEFs. Furthermore, applying EEFs in different directions differentially impacts the molecular potential energy curves (PECs). Notably, while the direction of the EEFs determines the high or low barrier regime of the PECs, the variation of field intensity causes only minimal fluctuations in the energy barrier height. Moreover, the enhancement of IHB induced by the application of a negative electric field will inhibit the proton transfer. Specifically, distortion of the dihedral angle θ hinders the completion of ESIPT. Moreover, the applied electric field suppresses the twisted intramolecular charge transfer (TICT) process, thus enhancing the fluorescence intensity. This theoretical investigation offers valuable guidance on modulating molecular photophysical behaviors through external electric field regulation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127501"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146024669","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 comprehensive high-resolution spectral study of the ground vibrational state of triply deuterated methanol (CD3OH) using synchrotron radiation and backward wave oscillator-based spectrometer: Torsional energies and forbidden transitions","authors":"Indranath Mukhopadhyay","doi":"10.1016/j.saa.2025.127412","DOIUrl":"10.1016/j.saa.2025.127412","url":null,"abstract":"<div><div>In this work, systematic and comprehensive studies of the energy states of triply deuterated methanol (CD₃OH) in its ground vibrational state have been carried out using spectral studies in the far-infrared (FIR), sub-millimeter-wave (SMMW), and microwave (MW) regions. In the FIR region, a Synchrotron radiation-based Fourier transform spectrometer at the Canadian Light Sources (CLS) has been used to obtain a high-resolution (∼0.0017 cm⁻¹) spectrum over 50–8000 cm⁻¹ with a high signal-to-noise ratio (S/N) under various physical conditions. In the SMMW region, a backward wave-based very fast spectrometer was developed at the Ohio State University by F.C. DeLucia and coworkers. More than 3000 transition wavenumbers in the range of 117–960 GHz have been measured with an estimated uncertainty of 50–100 kHz. In the microwave region, approximately 2000 rotational transition frequencies have been measured in various laboratories over several decades, but have remained unpublished. In the ground torsional state, two K states (viz., K = 0 and 2) are so close to each other that they strongly interact through a ΔK = 2 interaction. In the first excited torsional state, the K = 7 and 9 A states also interact, mixing the states vigorously.</div><div>Due to the above interactions, a large number of forbidden transitions have been observed, which borrow intensity from the mixed states. The assignments have been thoroughly confirmed using combination loops. The observed transition frequencies have been fitted directly with the term values, which can reproduce the frequencies well within the experimental uncertainty of ±0.0002 cm⁻¹. The Hamiltonian constants have also been obtained by fitting the transition frequencies. However, due to perturbations in the energy levels, they reproduced the transitions up to the second excited torsional state with reasonable accuracy of ∼0.01–0.05 cm-1, and with ∼0.1–0.5 cm-1 for higher-lying states. The pure torsional energies for the first five torsional states have been determined and plotted as a function of the axial component (K) of the rotational angular momentum. A detailed discussion has been included later in this report. Transition frequencies essential to represent the discussions have been included in the text, and more than 12,000 accurately measured transition wave numbers are included in Appendix I. The present work has also been used to calculate the frequencies of many FIR laser lines optically pumped by CO₂ laser, with an accuracy an order of magnitude better than previously known.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127412"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146032240","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 FRET-based ratiometric fluorescent probe for selective hydrazine detection, live imaging, and portable sensing","authors":"Shuqi Tang,&nbsp;Hongda Wu,&nbsp;Yifeng Han","doi":"10.1016/j.saa.2026.127479","DOIUrl":"10.1016/j.saa.2026.127479","url":null,"abstract":"<div><div>Hydrazine (N₂H₄) is a toxic industrial compound requiring sensitive and selective detection. We report a series of ratiometric fluorescent probes (<strong>RC-Ac</strong>, <strong>RC-Pr</strong>, <strong>RC-<em>n</em>-Bu</strong>, <strong>RC-<em>i</em>-Bu</strong>) based on a FRET system integrating coumarin and rhodol fluorophores. Among them, <strong>RC-<em>n</em>-Bu</strong> exhibited optimal performance, with minimal background hydrolysis and a high second-order rate constant (k₂ = 49.4 M⁻¹·min⁻¹). <strong>RC-<em>n</em>-Bu</strong> showed a distinct ratiometric fluorescence shift upon hydrazine exposure, enabling precise quantification and excellent selectivity. It was successfully applied to live-cell and zebrafish imaging, and a portable test strip format allowed visual detection under UV light with smartphone-assisted analysis. This work offers a versatile platform for hydrazine monitoring in biological and environmental settings.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127479"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146032187","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":"Effect of proton therapy and chemoradiotherapy on biochemistry of radioresistant prostate cancer cells studied by Raman microspectroscopy","authors":"Maciej Roman ,&nbsp;Tomasz P. Wrobel ,&nbsp;Agnieszka Panek ,&nbsp;Danuta Liberda-Matyja ,&nbsp;Wojciech M. Kwiatek","doi":"10.1016/j.saa.2026.127495","DOIUrl":"10.1016/j.saa.2026.127495","url":null,"abstract":"<div><div>Radiotherapy is an effective type of anticancer treatment due to its localized impact and fewer side effects. Nowadays, proton therapy has become a more common choice than photon-based radiotherapy due to its advantages, including independence from tumor oxygen supply and the deposition of energy at the end of the penetration path (the Bragg curve). However, the benefits of radiotherapy are limited by the radioresistance of the irradiated cells. Several approaches have been proposed to overcome this limitation, including the use of radiosensitizers – molecules that selectively increase the damaging effects of irradiation on cancer cells. This kind of combined therapy (chemoradiotherapy) improves the anticancer treatment efficiency, increasing the patient's survival rate. However, biochemical changes induced in cancer cells by chemoradiotherapy are still unexplored at the submicroscale. In this study, Raman microspectroscopy was employed to monitor such changes in radioresistant prostate cancer cells exposed to proton therapy and a combined treatment of protons and selected radiosensitizers (C75, silibinin). Since the irradiation-induced effects are very weak, the analysis was supported by statistical methods (Partial Least Squares Regression, Random Forest classification). Our results reveal an overall cell response to proton therapy similar to that of X-ray treatment. However, a detailed analysis indicated a different protein-to-nucleic acids ratio between these types of radiotherapy. Finally, the chemometric analysis suggests clear differences in cell response to chemo-, radio-, and chemoradiotherapy, which has been confirmed by high output from Random Forest classification.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127495"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036097","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":"Flower-like FeMoO4 nanoparticles as a peroxidase mimic for sensitive colorimetric immunoassay of CEA","authors":"Yuwei Pan ,&nbsp;Xiaoyan Deng ,&nbsp;Rong Zhang ,&nbsp;Liuyan You ,&nbsp;Jiaqing Guo ,&nbsp;Youxiu Lin ,&nbsp;Dianping Tang ,&nbsp;Wenqiang Lai","doi":"10.1016/j.saa.2026.127468","DOIUrl":"10.1016/j.saa.2026.127468","url":null,"abstract":"<div><div>Early and accessible detection of tumor biomarkers requires robust colorimetric readouts that can operate in complex matrices. We report flower-like hierarchical FeMoO₄ nanoparticles functioning as a peroxidase-like nanozyme and enable a cascade immunoassay for carcinoembryonic antigen. The nanoparticles were obtained by a solvothermal route and exhibit a single crystalline FeMoO₄ phase with uniform Fe, Mo, and O distributions, mixed Fe³⁺ and Fe²⁺ states, and a measurable fraction of surface non-lattice oxygen species (O_ads, including hydroxyl-related oxygen and adsorbed/weakly bound oxygen). These features support efficient H₂O₂ activation and TMB oxidation. FeMoO₄ was integrated with a glucose oxidase (GOx)-based enzyme signal reporter, in which GOx and the detection antibody (Ab2) were co-immobilized on gold nanoparticles (AuNPs) to form GOx-AuNP-Ab2 conjugate. In a sandwich immunoassay format, the captured enzyme-labeled conjugate generates H₂O₂ in proportion to the antigen concentration, which is subsequently converted by FeMoO₄ into a stable colorimetric signal at 652 nm. Reaction conditions were optimized for both the chromogenic branch and the enzymatic branch, and kinetic analysis gave Michaelis-Menten behavior with <em>K</em>_m values of 0.78 mM for H₂O₂ and 0.40 mM for TMB. Radical scavenging identified superoxide and hydroxyl radicals as the main active species, with singlet oxygen as a minor contributor. The CEA assay achieved a linear range of 0.1 to 60 ng mL⁻¹ and a limit of detection of 63 pg mL⁻¹, with a one month retention of 93% of the initial absorbance. Results for six clinical serum samples showed good agreement with a commercial ELISA at the 95% confidence level, and one CEA-negative serum was included as a negative control. These findings establish FeMoO₄ as a stable and manufacturable nanozyme platform for colorimetric immunoassays.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127468"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976052","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 research on applying the diffusion model algorithm for Infrared and Raman spectroscopy data augmentation to improve the accuracy of diseases","authors":"Xiangnan Chen ,&nbsp;Cheng Chen ,&nbsp;Xuguang Zhou ,&nbsp;Xiaoyi Lv ,&nbsp;Chen Chen","doi":"10.1016/j.saa.2026.127466","DOIUrl":"10.1016/j.saa.2026.127466","url":null,"abstract":"<div><div>In recent years, Raman and Infrared spectroscopy have become important tools in disease diagnosis due to their high sensitivity and non-invasive detection advantages. Combined with deep learning methods, spectral data can achieve high-precision identification of a wide range of diseases. However, deep learning models rely on large amounts of high-quality data. In practice, spectral data often faces challenges such as limited sample size, noise interference, and device variability, leading to model overfitting and poor generalization. To overcome this bottleneck, this paper proposes a spectral data generation method based on a diffusion model. By encoding temporal and category label information separately and combining it with a multi-head attention mechanism, the method extracts the overall morphology and local subtle features of the spectrum at multiple scales. In the reverse reconstruction stage, the noise distribution is estimated based on implicit modeling and cross-attention is used to generate spectra of different categories under different labels. This method achieves accurate denoising under conditional constraints and progressively reconstructs information such as the positions of characteristic spectral peaks. This method generates high-quality, continuous spectral data, effectively enhancing the scale and quality of the dataset. Experimental results demonstrate that the proposed method can generate high-fidelity and diverse synthetic spectral samples. The Pearson correlation coefficients for the thyroid and SLE infrared datasets reached high values of 0.97719 and 0.9914, respectively, and the similarities for the Thyroid and SLE Raman datasets reached high values of 0.9531 and 0.9747, respectively. This method effectively expands the training dataset and alleviates data scarcity and uneven distribution. The diffusion model was applied to two disease diagnosis tasks for validation. Under the condition of optimal gain ratio,the model trained with augmented data significantly improved generalization performance and diagnostic accuracy. In the infrared spectroscopy classification task, the accuracy of SLE disease on EfficientNet improved from 69.70% to 90.91%, and the accuracy of benign and malignant thyroid tumors on EfficientNet improved from 66.67% to 89.47%. In the Raman spectroscopy classification task, the accuracy of SLE disease on MLP improved from 87.88% to 90.91%, and the accuracy of benign and malignant thyroid tumors on the Transformer model improved from 87.22% to 92.98%.This study provides an effective generative augmentation framework for small-sample spectral data analysis, with strong theoretical value and application prospects.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127466"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146013913","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}