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

Tyramide signal amplification-based detection system: A novel approach to improve detection efficiency for circulating tumor cells 基于酪胺信号放大的检测系统：一种提高循环肿瘤细胞检测效率的新方法

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126898

Lin Chen , Zhonglin Yang , Yue Lu , Shan Li , Dongjiang Tang , Lei Zhang

{"title":"Tyramide signal amplification-based detection system: A novel approach to improve detection efficiency for circulating tumor cells","authors":"Lin Chen , Zhonglin Yang , Yue Lu , Shan Li , Dongjiang Tang , Lei Zhang","doi":"10.1016/j.saa.2025.126898","DOIUrl":"10.1016/j.saa.2025.126898","url":null,"abstract":"<div><div>Circulating tumor cells (CTCs) are recognized as pivotal mediators in tumor metastasis, intricately linked to the onset, progression, dissemination, and persistence of cancer. Analyzing CTCs clinically can offer profound insights into patient prognosis, guide the selection of treatment regimens, assess therapeutic efficacy, and provide early warnings of recurrence and metastasis. However, the extremely low abundance of CTCs in the bloodstream poses significant challenges to traditional detection methods, resulting in low detection efficiency and high false-negative rates. To overcome this hurdle, the present study leverages the principles of tyramide signal amplification (TSA) technology to devise an efficient TSA-CTC detection system. In the simulated CTC samples with cultured cancer cells added to the blood of healthy donors, this innovative system markedly boosts the detection efficiency of TSA-CTC system, especially those exhibiting weak expression of tumor markers. In the clinical CTC samples, TSA-CTC system significantly enhances the efficiency of CTC isolation and detection (<em>p</em> = 0.0374) by 2.6 folds change in CTC counts of lung cancer, and 4.0 folds change of breast cancer (<em>p</em> = 0.0225), and 3.7 folds change of gastric cancer (<em>p</em> = 0.0381), and reveals notable differences (<em>p</em> = 0.0015) between healthy individuals and lung cancer patients. The quantities of CTCs are found to be intimately correlated with tumor size (<em>p</em> = 0.0452), stages (<em>p</em> = 0.0111), and metastasis risk (<em>p</em> = 0.0248). This study offers novel perspectives on the enrichment, isolation, and detection of CTCs, furnishing robust evidence and potent tools for clinical research on cancer.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126898"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045833","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

Integration of machine learning and SERS technology for precise classification and diagnosis of colon cancer from plasma samples 整合机器学习和SERS技术用于从血浆样本中精确分类和诊断结肠癌

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126930

Jingbo Chen , Peipei Xu , Wenjing Ma , Hanhao Lu , Ruiyun You , Yudong Lu , Zhenhua Liu

{"title":"Integration of machine learning and SERS technology for precise classification and diagnosis of colon cancer from plasma samples","authors":"Jingbo Chen , Peipei Xu , Wenjing Ma , Hanhao Lu , Ruiyun You , Yudong Lu , Zhenhua Liu","doi":"10.1016/j.saa.2025.126930","DOIUrl":"10.1016/j.saa.2025.126930","url":null,"abstract":"<div><div>Surface-Enhanced Raman Spectroscopy (SERS) combined with machine learning offers a transformative label-free approach for colorectal cancer detection, addressing limitations of current diagnostic methods such as invasiveness, high cost, and limited accessibility. In this study, we developed a liquid biopsy platform utilizing a bacterial cellulose substrate functionalized with silver nanoparticles, synthesized via an ascorbic acid cycling reduction method, to enhance SERS signals from plasma without the need for complex reagents. The study enrolled 20 colorectal cancer patients and 20 healthy volunteers, and plasma SERS spectra were collected from each participant. To improve reproducibility and minimize environmental interference, 4-mercaptopyridine was introduced as an internal standard for signal calibration. Machine learning models—including Decision Tree (DT), K-Nearest Neighbors (KNN), Random Forest (RF), and Support Vector Machine (SVM)—achieved classification accuracies all exceeding 86.25 %, with SVM reaching 100 % accuracy in distinguishing between colorectal cancer patients and healthy individuals. This study establishes a clinically promising SERS–machine learning framework that integrates standardized calibration with interpretable artificial intelligence, facilitating rapid cancer screening and advancing precision oncology. It should be noted, however, that these findings are based on a limited sample size, and further validation in larger cohorts is essential.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126930"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045839","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

Mechanistic insights into the influence of subtle structural variations on photophysical properties and desilication reaction 微观结构变化对光物理性质和脱硅反应影响的机理研究

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126922

Hongbin Zhuang , Junfeng Wang , Wei Shi, Yong Mei, Yongqing Li

{"title":"Mechanistic insights into the influence of subtle structural variations on photophysical properties and desilication reaction","authors":"Hongbin Zhuang , Junfeng Wang , Wei Shi, Yong Mei, Yongqing Li","doi":"10.1016/j.saa.2025.126922","DOIUrl":"10.1016/j.saa.2025.126922","url":null,"abstract":"<div><div>Fluoride ions (F<sup>−</sup>), an important trace element in the natural environment, and excessive intake may cause potential health risks. Fluorescent probes are always used for the detection of F<sup>−</sup>, and previous studies focused on modifying probes with various substituents to improve F<sup>−</sup> detection efficiency. However, most studies ignore the influence of the subtle differences in molecular structure on detection. Herein, we investigate the influence of the structural variations in polycyclic aromatic hydrocarbon (PAH) of 3-Hydroxy-2-naphthalene formaldehyde (HPNI) on the detection of F<sup>−</sup> by the DFT/TD-DFT methods. Our simulation results indicate that the subtle structural variations in PAH can regulate the energy barrier of the excited state intramolecular proton transfer (ESIPT) and photophysical properties, and the strength of hydrogen bonds is proved to be the main influencing factor for ESIPT. Moreover, based on the mechanistic analysis of the desilication reaction, a candidate probe is identified that exhibits superior F<sup>−</sup> detection performance compared to that reported in experimental studies. Our study will provide theoretical support for enhancing the sensitivity of F<sup>−</sup> detection and present a novel fluorescent probe with improved performance.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126922"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045861","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

Theoretical study on the modulation of ESIPT and AIE synergistic mechanisms in α-CAS fluorescent probe by binary solvents with contrasting polarity 极性对比二元溶剂对α-CAS荧光探针中ESIPT和AIE增效机制的调节理论研究

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126920

Xiaonan Wang, Tianyu Cui, Yifu Zhang, Xiaodong Zhu, Hui Li

{"title":"Theoretical study on the modulation of ESIPT and AIE synergistic mechanisms in α-CAS fluorescent probe by binary solvents with contrasting polarity","authors":"Xiaonan Wang, Tianyu Cui, Yifu Zhang, Xiaodong Zhu, Hui Li","doi":"10.1016/j.saa.2025.126920","DOIUrl":"10.1016/j.saa.2025.126920","url":null,"abstract":"<div><div>Integrating Excited-State Intramolecular Proton Transfer (ESIPT) and Aggregation-Induced Emission (AIE) mechanism is central to achieving high sensitivity in luminescent materials. Based on Chen et al.'s experimental study, this work theoretically investigates the ESIPT and AIE properties of the α-CAS molecule in two mixed solvent systems (water/tetrahydrofuran (THF) and n-hexane/THF), revealing the mechanism by which the solvent environment regulates different AIE emission behavior. Analyses of potential energy curves (PECs), infrared spectra (IR), and radiative decay rates (Kr) confirmed the occurrence of ESIPT and pronounced AIE characteristics. Furthermore, electron–hole distribution analysis revealed a twisted intramolecular charge transfer (TICT) process, indicating that the luminescence of α-CAS is governed by the combined effects of multiple photophysical mechanisms. Notably, in the water/THF system, increasing the water content gradually enhances the polarity of the binary solution, thereby promoting the ESIPT and TICT processes. This leads to pronounced AIE behavior characterized by dominant enol* state fluorescence emission. In contrast, in the n-hexane/THF system, a rising n-hexane proportion gradually reduces solution polarity, suppressing ESIPT and TICT processes and resulting in AIE emission primarily driven by the keto* state. These results provide critical insights into the solvent environment's regulatory role in modulating the ESIPT, TICT, and AIE behaviors of α-CAS, establishing a robust theoretical framework for the design of multi-mode responsive fluorescent probes and highlighting their significant potential for diverse applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126920"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045860","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

Dual-channel ratiometric sensing of hypochlorous acid based on organic cage with red and green fluorescence 基于红绿荧光有机笼的次氯酸双通道比例传感

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126928

Ying Xu, Cong Dai, Zhifeng Xu

{"title":"Dual-channel ratiometric sensing of hypochlorous acid based on organic cage with red and green fluorescence","authors":"Ying Xu, Cong Dai, Zhifeng Xu","doi":"10.1016/j.saa.2025.126928","DOIUrl":"10.1016/j.saa.2025.126928","url":null,"abstract":"<div><div>The high-performance detection of hypochlorous acid (HClO) is crucial for life and environmental health, but still challenging for the single fluorescence signal and single sensing channel of probes. Organic cage with strong adsorption ability and cage structure-related fluorescence property, is a type of potential fluorescent probe. However, the single signal and short emission of organic cage hinders its sensing performance. The design of dual emitting organic cage with long wavelength for dual-channel ratiometric sensing of HClO is of great significance. Herein, we reported an organic cage (ROX) as a probe for accurate quantification of HClO. The prepared ROX exhibited capsule topology-facilitated red/green dual emission around 660/502 nm. The cage-like structure was disrupted by the rapid specific redox interaction between imine bond in ROX and HClO. As a result, the fluorescence at 660 nm quenched in conjunction with the enhancement at 502 nm in PBS (pH 4). Besides, the fluorescence increased at 582 nm with constant emission at 480 nm in DMSO/PBS (pH 7) (<em>V</em>/<em>V</em>, 9/1). The ratio signal in PBS and DMSO/PBS respectively gave the linearity range of 1–30 and 20–45 μM, the limit of detection (3 <em>s</em>) of 14 and 49 nM, and the relative standard deviation of 1.04 % and 0.54 % for 10 replicate determinations. Based on the mutual validation of dual ratio, the dual-channel ratiometric sensing possesses good accuracy, sensitivity, selectivity, and precision. Moreover, ROX can be applied to HClO monitoring in actual water and disinfectant samples with the recoveries of spiked HClO ranged from 95.0 % to 104.2 %. The proposed sensing method highlights the great potential of organic cage in fluorescence sensing.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126928"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045828","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

SERS signal unification strategy: Preparation of AuNPs@4-MBA and its quantitative detection in mixed lactic acid bacteria SERS信号统一策略：AuNPs@4-MBA的制备及其在混合乳酸菌中的定量检测

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126929

Shijie Liu , Qian Ding , Lijun Zhao , Yueyv Bai , Miaoyun Li , Jong-Hoon Lee , Yaodi Zhu , Yijing Ding , Lingxia Sun , Yanxia Liu , Yangyang Ma , Dong Liang

{"title":"SERS signal unification strategy: Preparation of AuNPs@4-MBA and its quantitative detection in mixed lactic acid bacteria","authors":"Shijie Liu , Qian Ding , Lijun Zhao , Yueyv Bai , Miaoyun Li , Jong-Hoon Lee , Yaodi Zhu , Yijing Ding , Lingxia Sun , Yanxia Liu , Yangyang Ma , Dong Liang","doi":"10.1016/j.saa.2025.126929","DOIUrl":"10.1016/j.saa.2025.126929","url":null,"abstract":"<div><div>In order to realize rapid identification of different species of lactic acid bacteria and rapid quantitative detection of mixed lactic acid bacteria. In this study, <em>L. plantarum</em> Y1 and <em>P. pentosaceus</em> Z1 were used as research subjects, and AuNPs@4-MBA was prepared as the SERS substrate material for the acquisition of SERS spectra of different species of lactic acid bacteria and the construction of taxonomic identification models and SERS digitized quantitative equations. The results showed that the enhancement factor of AuNPs to 4-MBA was 3.08 × 10<sup>2</sup>, and the reproducibility was excellent (<em>RSD</em> < 10 %). With AuNPs@4-MBA as the base material, the differences of SERS peaks between L. <em>plantarum</em> Y1 and <em>P. pentosaceus</em> Z1 could be clearly distinguished. Principal component analysis (PCA) and cluster analysis (LDA) could completely visually classify and identify different species of lactic acid bacteria. The SERS quantitative equation y = 7509.32×-5942.69, <em>R</em><sup><em>2</em></sup> = 0.99 and the detection limit lower than 10 CFU/mL was determined by the construction of SERS detection and quantitative model for different ratios and concentrations of mixed lactic acid bacteria. In the complex environment matrix, the detection accuracy of mixed lactic acid bacteria by this method reached 96.34 % to 103.54 %. It provides a promising technical strategy for rapid qualitative and real-time quantitative monitoring of mixed lactic acid bacteria.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126929"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045827","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

J-aggregate fluorescence probe constructed based on AIE units for analysis of Zn2+, Cu2+ ions in food and biological systems 基于AIE单元构建的j聚集体荧光探针用于食品和生物系统中Zn2+、Cu2+离子的分析

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-09 DOI: 10.1016/j.saa.2025.126921

Taiyi Chen , Xiaoping Lin , Peisong Li , Wei Liu , Lu Jiang , Leyuan Huang , Zhongliang Li , Ruirui Zhu , Zhi-Liang Chen , Rongying Zeng , Mengqin Liu , Wen Chen

{"title":"J-aggregate fluorescence probe constructed based on AIE units for analysis of Zn2+, Cu2+ ions in food and biological systems","authors":"Taiyi Chen , Xiaoping Lin , Peisong Li , Wei Liu , Lu Jiang , Leyuan Huang , Zhongliang Li , Ruirui Zhu , Zhi-Liang Chen , Rongying Zeng , Mengqin Liu , Wen Chen","doi":"10.1016/j.saa.2025.126921","DOIUrl":"10.1016/j.saa.2025.126921","url":null,"abstract":"<div><div>The precise detection of metal ions is crucial in food safety, biomedical diagnostics, and environmental monitoring. Although traditional “on-off” fluorescence probes are frequently utilized, their anti-interference capability remains a limitation. This study synthesized three new copper-based fluorescent probes: PTA, PTP, and PTD. Among them, PTD exhibited unique aggregation-induced emission (AIE) properties. PTD's remarkable selectivity for Zn<sup>2+</sup> was due to the formation of Zn<sup>2+</sup>-induced J-aggregates, which resulted in a concentration-dependent fluorescence redshift from green to yellow and then to red. Additionally, PTD demonstrated a rapid and sensitive response to Cu<sup>2+</sup>, and it was successfully integrated into a smartphone-based platform for the semi-quantitative detection of Zn<sup>2+</sup> and Cu<sup>2+</sup> in real food samples. The effectiveness in biological applications was also validated through live-cell imaging tests. This work contributes to the creation of highly selective and interference-resistant ratiometric fluorescence sensors by leveraging the special process of target metal ion-induced J-aggregate production in AIE-based probes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126921"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045829","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 magnetic-field-assisted fluorescence biosensing platform for rapid and sensitive detection of organophosphorus pesticides in food 一种快速灵敏检测食品中有机磷农药的磁场辅助荧光生物传感平台

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-08 DOI: 10.1016/j.saa.2025.126917

Mengna Li , Rui Liu , Bang Hai , Ruobing Hao , Lei Zhao , Huan Zhan , Cuicui Li , Yanli Ma , Zhizhou Chen

{"title":"A magnetic-field-assisted fluorescence biosensing platform for rapid and sensitive detection of organophosphorus pesticides in food","authors":"Mengna Li , Rui Liu , Bang Hai , Ruobing Hao , Lei Zhao , Huan Zhan , Cuicui Li , Yanli Ma , Zhizhou Chen","doi":"10.1016/j.saa.2025.126917","DOIUrl":"10.1016/j.saa.2025.126917","url":null,"abstract":"<div><div>Organophosphorus pesticides pose significant hazards to human health and can even cause fatalities, which necessitates the development of effective detection method. Herein, a magnetic-field-assisted fluorescence biosensing platform was designed for rapid and sensitive detection of organophosphorus pesticides. The underlying principle of this strategy was established upon complementary base pairing between aptamer-upconversion nanoparticles (UCNPs) and cDNA-Fe<sub>3</sub>O<sub>4</sub>@MoS<sub>2</sub>. The stable stem-loop structures could provide the structural foundation enabling the aptamers to specifically recognize target pesticides. The formation of the UCNPs-aptamer-cDNA-Fe<sub>3</sub>O<sub>4</sub>@MoS<sub>2</sub> complex gradually decreased with increasing concentrations of target pesticides, leading to a reduction in fluorescence. Methyl parathion was successfully detected using this platform, achieving a detection limit of 0.002 ng/mL within a linear range of 0.01–100 ng/mL. The proposed method has also been validated in the medicinal and edible homologous foods with good recoveries. The platform could be expanded to detect other targets by using appropriate aptamers and cDNA, broadening its potential applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126917"},"PeriodicalIF":4.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045832","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

Evaluation of error structure in near-infrared spectroscopy modeling of soil based on error covariance and correlation matrix: a case study on soil moisture content prediction 基于误差协方差和相关矩阵的土壤近红外光谱建模误差结构评价——以土壤含水量预测为例

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-08 DOI: 10.1016/j.saa.2025.126915

Keke Liao , Zhongyuan Chen , Jiamin Li , Yifan Wang , Henan Chen , Jing Li , Long Xue , Qian Lyu

{"title":"Evaluation of error structure in near-infrared spectroscopy modeling of soil based on error covariance and correlation matrix: a case study on soil moisture content prediction","authors":"Keke Liao , Zhongyuan Chen , Jiamin Li , Yifan Wang , Henan Chen , Jing Li , Long Xue , Qian Lyu","doi":"10.1016/j.saa.2025.126915","DOIUrl":"10.1016/j.saa.2025.126915","url":null,"abstract":"<div><div>Near-infrared spectroscopy offers a rapid and non-destructive approach for soil moisture content (SMC) prediction, yet its accuracy is constrained by heterogeneous error structures arising from soil complexity, light scattering, and instrumental noise. Current preprocessing strategies predominantly rely on empirical trial-and-error, lacking systematic analysis of error sources and their mitigation mechanisms. This study proposes an error structure-guided framework integrating error covariance matrix (ECM) and correlation matrix analysis to quantify heteroscedasticity and error coupling in raw soil spectra. Identifying dominant error types (e.g., multiplicative noise at O<img>H absorption peaks, 1450 nm and 1940 nm) and their origins by ECM, we optimized preprocessing selection and feature band extraction. Experimental results demonstrated that multiplicative scatter correction (MSC) and standard normal variate (SNV) effectively addressed baseline shifts and heteroscedastic errors, reducing average error correlations from 0.99 to 0.20. Combined with competitive adaptive reweighted sampling (CARS), the PLS model achieved superior performance (testing set R<sup>2</sup> = 0.99, RPD = 9.1). The proposed framework provides a universal strategy for error-aware spectral modeling, extendable to multi-parameter soil analysis (e.g., organic carbon, pH), and offers technical support for field-deployable NIR systems in precision agriculture. Future research would systematically evaluate the applicability of the framework across diverse soil matrices, including but not limited to clay and sandy loam.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"346 ","pages":"Article 126915"},"PeriodicalIF":4.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026967","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

Storage-induced spectral changes of human platelet-rich plasma revealed by SERS 储存诱导的富血小板血浆SERS光谱变化

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-08 DOI: 10.1016/j.saa.2025.126919

Elizaveta Demishkevich, Aleksandr Anoshin, Andrey Zyubin, Alina Tsapkova, Vladimir Rafalskiy, Anna Tsibulnikova, Ilia Samusev

引用次数: 0