Effective feature selection is crucial for large-scale near-infrared (NIR) spectroscopy, yet existing algorithms face a trade-off between accuracy and efficiency. This trade-off arises from the search strategy: sequential methods are efficient but often lack generalization, while global methods capture feature interactions but incur high computational costs due to repeated retraining. To address these limitations, we propose Interval Retention Optimization (IRO), a framework that reformulates feature selection as a continuous allocation of retention rates across wavelength intervals. Guided by global importance measures and optimized with Bayesian search, IRO leverages a mask-based perturbation strategy to evaluate candidate subsets directly on a pre-trained model, thereby eliminating retraining and significantly boosting efficiency. Experimental results demonstrate that IRO can achieve improved prediction accuracy and computational efficiency, reducing RMSEP by up to 9.10 %, improving RMSECV and R2 by up to 5.51 % and 15.20 %, respectively, and accelerating computation by up to 87.54 %. These results highlight IRO as a scalable and practical solution for spectral feature selection in complex NIR applications.
{"title":"Interval retention optimization (IRO): An efficient feature selection method for expanding spectral datasets","authors":"Yifan Cheng , Mengsheng Zhang , Chen Niu , Harse Sattar , Lianbo Guo","doi":"10.1016/j.saa.2026.127445","DOIUrl":"10.1016/j.saa.2026.127445","url":null,"abstract":"<div><div>Effective feature selection is crucial for large-scale near-infrared (NIR) spectroscopy, yet existing algorithms face a trade-off between accuracy and efficiency. This trade-off arises from the search strategy: sequential methods are efficient but often lack generalization, while global methods capture feature interactions but incur high computational costs due to repeated retraining. To address these limitations, we propose Interval Retention Optimization (IRO), a framework that reformulates feature selection as a continuous allocation of retention rates across wavelength intervals. Guided by global importance measures and optimized with Bayesian search, IRO leverages a mask-based perturbation strategy to evaluate candidate subsets directly on a pre-trained model, thereby eliminating retraining and significantly boosting efficiency. Experimental results demonstrate that IRO can achieve improved prediction accuracy and computational efficiency, reducing RMSEP by up to 9.10 %, improving RMSECV and <em>R</em><sup>2</sup> by up to 5.51 % and 15.20 %, respectively, and accelerating computation by up to 87.54 %. These results highlight IRO as a scalable and practical solution for spectral feature selection in complex NIR applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127445"},"PeriodicalIF":4.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146013987","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}
Pub Date : 2026-01-06DOI: 10.1016/j.saa.2026.127433
Kundan Sivashanmugan , E. Albert Reece , Joseph R. Lakowicz
Matrix metalloproteinase-9 (MMP-9) in tears is used as a biomarker for dry eye disease (DED), biomarkers for other ocular surface disorders (OSD) and for systemic diseases. Almost all biomarkers found in blood are also known to be present in tear fluid. Sample collections from tears are difficult due to the small available volumes and the rapid change in tear composition upon physical contact. Silicon hydrogel (SiHG) contact lenses provide an opportunity to create sensors without embedded electronic components. SiHG contact lenses provide rapid transport of ions and oxygen to support the corneal cells. These features provide patient comfort and long wear times up to one month. SiHG lenses are currently the most widely used and prescribed lenses because of patient satisfaction. The SiHG contact lenses (CL) have a unique chemical composition and 3D topology which makes them well suited for bioassays using the lenses. The SiHG lenses were modified to provide a capture immunoassay for MMP-9. The assay was accurate over a range of MMP-9 concentrations in tears over 30 ng/mL from individuals with DED. The assay design can be readily modified to obtain sensitivity of 4 ng/mL for individuals without DED and provide the physician with actual MMP-9 concentrations over the entire range of clinical concentrations. Capture Ab binding to the CL is based on poly-l-lysine (PL) and can be used with almost any Ab or protein. Hence, this approach can be used to detect additional OSDs or systemic diseases biomarkers on the same contact lens. Contact lenses for other biomarkers can be made using the same procedures discussed in this report and also provides the opportunity detection of multiple biomarkers using a single SiHG contact lens.
{"title":"Quantitative immunoassays of matrix Metalloproteinase-9 in tears using a contact Lens","authors":"Kundan Sivashanmugan , E. Albert Reece , Joseph R. Lakowicz","doi":"10.1016/j.saa.2026.127433","DOIUrl":"10.1016/j.saa.2026.127433","url":null,"abstract":"<div><div>Matrix metalloproteinase-9 (MMP-9) in tears is used as a biomarker for dry eye disease (DED), biomarkers for other ocular surface disorders (OSD) and for systemic diseases. Almost all biomarkers found in blood are also known to be present in tear fluid. Sample collections from tears are difficult due to the small available volumes and the rapid change in tear composition upon physical contact. Silicon hydrogel (SiHG) contact lenses provide an opportunity to create sensors without embedded electronic components. SiHG contact lenses provide rapid transport of ions and oxygen to support the corneal cells. These features provide patient comfort and long wear times up to one month. SiHG lenses are currently the most widely used and prescribed lenses because of patient satisfaction. The SiHG contact lenses (CL) have a unique chemical composition and 3D topology which makes them well suited for bioassays using the lenses. The SiHG lenses were modified to provide a capture immunoassay for MMP-9. The assay was accurate over a range of MMP-9 concentrations in tears over 30 ng/mL from individuals with DED. The assay design can be readily modified to obtain sensitivity of 4 ng/mL for individuals without DED and provide the physician with actual MMP-9 concentrations over the entire range of clinical concentrations. Capture Ab binding to the CL is based on poly-<span>l</span>-lysine (PL) and can be used with almost any Ab or protein. Hence, this approach can be used to detect additional OSDs or systemic diseases biomarkers on the same contact lens. Contact lenses for other biomarkers can be made using the same procedures discussed in this report and also provides the opportunity detection of multiple biomarkers using a single SiHG contact lens.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127433"},"PeriodicalIF":4.6,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940379","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}
Pub Date : 2026-01-06DOI: 10.1016/j.saa.2025.127412
Indranath Mukhopadhyay
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.
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.
{"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 (CD<sub>3</sub>OH) 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<sup>−1</sup>) spectrum over 50–8000 cm<sup>−1</sup> 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<sup>−1</sup>. 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 CO<sub>2</sub> 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":"2026-01-06","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}
Pub Date : 2026-01-05DOI: 10.1016/j.saa.2026.127440
Yuxi Yan , Hanwei Cai , Yingying Xue , Xing Li , Jinchao Zhang , Zhigang Niu , Yonghe Tang , Shenghui Li
Formaldehyde (FA), which is widely used in construction, pharmaceutical, and food industries, ranks among the top three indoor pollutants. As living standards improve, public awareness of food safety has gradually increased. Therefore, it is crucial for human health to find a simple and effective method for detecting FA levels in food. In this work, a new highly sensitive FA fluorescent probe, named LTY, is reported. When reacting with FA, the probe LTY produces an intense fluorescent signal due to the disruption of the PET effect. The probe LTY has been successfully used to image FA in living cells. In addition, by performing RGB analysis of food supernatants with smartphone APPs, a relationship between fluorescence intensity and FA concentration was established, which could easily indicate the amount of FA in food products. This work is promising to provide an effective strategy for simple and timely detection of FA content in food products.
{"title":"A new highly sensitive fluorescent probe for fluorescence sensing of formaldehyde in living cells/food samples","authors":"Yuxi Yan , Hanwei Cai , Yingying Xue , Xing Li , Jinchao Zhang , Zhigang Niu , Yonghe Tang , Shenghui Li","doi":"10.1016/j.saa.2026.127440","DOIUrl":"10.1016/j.saa.2026.127440","url":null,"abstract":"<div><div>Formaldehyde (FA), which is widely used in construction, pharmaceutical, and food industries, ranks among the top three indoor pollutants. As living standards improve, public awareness of food safety has gradually increased. Therefore, it is crucial for human health to find a simple and effective method for detecting FA levels in food. In this work, a new highly sensitive FA fluorescent probe, named <strong>LTY</strong>, is reported. When reacting with FA, the probe <strong>LTY</strong> produces an intense fluorescent signal due to the disruption of the PET effect. The probe <strong>LTY</strong> has been successfully used to image FA in living cells. In addition, by performing RGB analysis of food supernatants with smartphone APPs, a relationship between fluorescence intensity and FA concentration was established, which could easily indicate the amount of FA in food products. This work is promising to provide an effective strategy for simple and timely detection of FA content in food products.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127440"},"PeriodicalIF":4.6,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940437","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}
Pub Date : 2026-01-05DOI: 10.1016/j.saa.2026.127442
Ying Li , Yuyang Miao , Haoyue Liang , Kexuan Zhou , Ruihua Li , Jinfeng Qi , Xiaodong Kong , Yuan Zhou , Qiang Zhang
Background
Obesity, a chronic metabolic disease, arises from the interplay of genetic predisposition, endocrine disorders, and environmental factors. It poses a threat to health and imposes significant socioeconomic burdens. Urine Raman spectroscopy provides a non-invasive method for assessing metabolic changes in individuals experiencing weight gain.
Objectives
Raman spectroscopy was employed to analyze urine samples, developing a simple, non-invasive method for detecting pre-obesity and obesity. The study aims to provide an innovative tool for the early identification of metabolic fluctuations in overweight individuals, addressing key scientific issues in early warning and metabolic mechanism analysis of obesity.
Methods
In the study, 31 normal-weight, 27 pre-obese, and 8 obese subjects were enrolled. Clinical data were collected, and urine samples were analyzed using laser Raman spectroscopy coupled with Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA). A classification model was constructed to distinguish pre-obesity, obesity, and control groups, and an in-depth statistical analysis was applied to validate the findings. Gene expression data from the Gene Expression Omnibus (GEO) database were analyzed to identify obesity-associated genes and their key biological pathways.
Results
Raman spectroscopy revealed statistically significant differences in urine peak intensities at 1241 cm−1, 1397 and 1706 cm−1, 1596 cm−1, 1603 cm−1, 1615 cm−1, 1620 cm−1, 1650 cm−1, and 1654 cm−1 (P < 0.05). Ten key differentially expressed genes were identified: TNF, IL6, ACTB, IL1B, TP53, MYC, CXCL8, PTGS2, CXCL10, and FN1. A comparative analysis of differential peak positions revealed that alanine, serine, tyrosine, phenylalanine, phospholipids, and creatinine were the major contributors to the diagnostic model for overweight individuals.
Conclusion
Raman spectroscopy, combined with OPLS-DA, enables individuals in the pre-obesity stage to detect subtle metabolic changes early. The results of this study will help in developing personalized health management strategies.
{"title":"Elucidating the biological characteristics of overweight populations based on urine Raman spectroscopy and bioinformatics analysis","authors":"Ying Li , Yuyang Miao , Haoyue Liang , Kexuan Zhou , Ruihua Li , Jinfeng Qi , Xiaodong Kong , Yuan Zhou , Qiang Zhang","doi":"10.1016/j.saa.2026.127442","DOIUrl":"10.1016/j.saa.2026.127442","url":null,"abstract":"<div><h3>Background</h3><div>Obesity, a chronic metabolic disease, arises from the interplay of genetic predisposition, endocrine disorders, and environmental factors. It poses a threat to health and imposes significant socioeconomic burdens. Urine Raman spectroscopy provides a non-invasive method for assessing metabolic changes in individuals experiencing weight gain.</div></div><div><h3>Objectives</h3><div>Raman spectroscopy was employed to analyze urine samples, developing a simple, non-invasive method for detecting pre-obesity and obesity. The study aims to provide an innovative tool for the early identification of metabolic fluctuations in overweight individuals, addressing key scientific issues in early warning and metabolic mechanism analysis of obesity.</div></div><div><h3>Methods</h3><div>In the study, 31 normal-weight, 27 pre-obese, and 8 obese subjects were enrolled. Clinical data were collected, and urine samples were analyzed using laser Raman spectroscopy coupled with Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA). A classification model was constructed to distinguish pre-obesity, obesity, and control groups, and an in-depth statistical analysis was applied to validate the findings. Gene expression data from the Gene Expression Omnibus (GEO) database were analyzed to identify obesity-associated genes and their key biological pathways.</div></div><div><h3>Results</h3><div>Raman spectroscopy revealed statistically significant differences in urine peak intensities at 1241 cm<sup>−1</sup>, 1397 and 1706 cm<sup>−1</sup>, 1596 cm<sup>−1</sup>, 1603 cm<sup>−1</sup>, 1615 cm<sup>−1</sup>, 1620 cm<sup>−1</sup>, 1650 cm<sup>−1</sup>, and 1654 cm<sup>−1</sup> (<em>P</em> < 0.05). Ten key differentially expressed genes were identified: <em>TNF, IL6, ACTB, IL1B, TP53, MYC, CXCL8, PTGS2, CXCL10</em>, and <em>FN1</em>. A comparative analysis of differential peak positions revealed that alanine, serine, tyrosine, phenylalanine, phospholipids, and creatinine were the major contributors to the diagnostic model for overweight individuals.</div></div><div><h3>Conclusion</h3><div>Raman spectroscopy, combined with OPLS-DA, enables individuals in the pre-obesity stage to detect subtle metabolic changes early. The results of this study will help in developing personalized health management strategies.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127442"},"PeriodicalIF":4.6,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145967885","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}
Cysteine (Cys), an essential biothiol in the human body, plays a significant role in physiological and pathological processes and is closely associated with various diseases. Therefore, the detection of Cys is very important for exploring the metabolic and physiological processes of Cys, which can be beneficial for early disease diagnosis and assessment of progression. In this study, we designed a fluorescent probe named PEN-Cys, which is a D1-π-A-π-D2-π-A-π-D1 system that specifically responds to Cys via an intramolecular charge transfer (ICT) pathway. The probe employs acrylate as the Cys recognition site and possesses a conjugated push-pull structure as well as aggregation-induced emission (AIE) properties. It exhibited excellent sensing performance: fast response (2 min), large Stokes shift (333 nm), low detection limit (0.91 nM), high selectivity/sensitivity for Cys, and linear response in 0–350.0 μM (R2 = 0.99389). Combined with fluorescence spectroscopy, DFT calculations, and confocal imaging, PEN-Cys successfully detected Cys in live RAW 264.7 cells and zebrafish (with low cytotoxicity), tracked Cys dynamics in APAP-induced liver injury mice, and achieved accurate Cys quantification in food samples (recovery 98.43–103.30 %, RSD ≤1.78 %). Moreover, when coupled with smartphone RGB analysis, PEN-Cys further enabled reliable instrument-free on-site Cys detection, with a strong linear correlation (R2 = 0.99602).
{"title":"Ultra-large Stokes-shifted NIR fluorescent probe for diagnosis of APAP-induced liver injury and its applications in food and bioimaging","authors":"Youlai Zhang, Songhua Zhu, Shuai Guo, Junqing Zhou, Baoze Guo, Cong Sun, Jinwei Zhang, Xiangbo Gou, Huan Zhang","doi":"10.1016/j.saa.2026.127443","DOIUrl":"10.1016/j.saa.2026.127443","url":null,"abstract":"<div><div>Cysteine (Cys), an essential biothiol in the human body, plays a significant role in physiological and pathological processes and is closely associated with various diseases. Therefore, the detection of Cys is very important for exploring the metabolic and physiological processes of Cys, which can be beneficial for early disease diagnosis and assessment of progression. In this study, we designed a fluorescent probe named <strong>PEN-Cys</strong>, which is a D<sub>1</sub>-π-A-π-D<sub>2</sub>-π-A-π-D<sub>1</sub> system that specifically responds to Cys via an intramolecular charge transfer (ICT) pathway. The probe employs acrylate as the Cys recognition site and possesses a conjugated push-pull structure as well as aggregation-induced emission (AIE) properties. It exhibited excellent sensing performance: fast response (2 min), large Stokes shift (333 nm), low detection limit (0.91 nM), high selectivity/sensitivity for Cys, and linear response in 0–350.0 μM (R<sup>2</sup> = 0.99389). Combined with fluorescence spectroscopy, DFT calculations, and confocal imaging, <strong>PEN-Cys</strong> successfully detected Cys in live RAW 264.7 cells and zebrafish (with low cytotoxicity), tracked Cys dynamics in APAP-induced liver injury mice, and achieved accurate Cys quantification in food samples (recovery 98.43–103.30 %, RSD ≤1.78 %). Moreover, when coupled with smartphone RGB analysis, <strong>PEN-Cys</strong> further enabled reliable instrument-free on-site Cys detection, with a strong linear correlation (R<sup>2</sup> = 0.99602).</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127443"},"PeriodicalIF":4.6,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145919470","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}
Pub Date : 2026-01-05DOI: 10.1016/j.saa.2026.127444
Guoyang Xie , Gan Zhang , Luyang Zhao , Xinyao Yi , Hengyi Xu , Jianxiu Wang
Zearalenone (ZEN) is a kind of mycotoxin that poses a great threat to human health. Therefore, there is an urgent requirement of seeking a rapid and sensitive method for its accurate determination. This study constructed a strategy for ZEN detection for the first time based on the “off-on” dual mode lateral flow immunoassay (LFIA) of AuPt bimetallic nanoflowers (AuPt NFs) coupled with green aggregation-induced emission nanoparticles (G-AIE NPs). Under optimal conditions, the limit of detection (LOD) of the luminant LFIA (L-LFIA) strategy was 0.03 ng/mL, while that of the colorimetric LFIA (C-LFIA) strategy was 0.45 ng/mL. The LOD of the C-LFIA was 15 times that of the L-LFIA, confirming the high sensitivity of the L-LFIA. Furthermore, the constructed method demonstrated good recovery (the recovery ranged from 82 % to 115 % in wheat samples; the recovery ranged from 80 % to 118 % in tap water samples), indicating its applicability in diverse actual samples. The method developed in this study can provide technical references for the diversified determination of mycotoxins in future studies.
{"title":"Tailored AuPt bimetallic nanoflowers coupled with green aggregation-induced emission nanoparticles to improve the sensitivity of lateral flow immunoassay","authors":"Guoyang Xie , Gan Zhang , Luyang Zhao , Xinyao Yi , Hengyi Xu , Jianxiu Wang","doi":"10.1016/j.saa.2026.127444","DOIUrl":"10.1016/j.saa.2026.127444","url":null,"abstract":"<div><div>Zearalenone (ZEN) is a kind of mycotoxin that poses a great threat to human health. Therefore, there is an urgent requirement of seeking a rapid and sensitive method for its accurate determination. This study constructed a strategy for ZEN detection for the first time based on the “off-on” dual mode lateral flow immunoassay (LFIA) of AuPt bimetallic nanoflowers (AuPt NFs) coupled with green aggregation-induced emission nanoparticles (G-AIE NPs). Under optimal conditions, the limit of detection (LOD) of the luminant LFIA (L-LFIA) strategy was 0.03 ng/mL, while that of the colorimetric LFIA (C-LFIA) strategy was 0.45 ng/mL. The LOD of the C-LFIA was 15 times that of the L-LFIA, confirming the high sensitivity of the L-LFIA. Furthermore, the constructed method demonstrated good recovery (the recovery ranged from 82 % to 115 % in wheat samples; the recovery ranged from 80 % to 118 % in tap water samples), indicating its applicability in diverse actual samples. The method developed in this study can provide technical references for the diversified determination of mycotoxins in future studies.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127444"},"PeriodicalIF":4.6,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940436","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}
Pub Date : 2026-01-04DOI: 10.1016/j.saa.2026.127431
Suyu Li, Yuzhen Wang, Huilin Liu, Baoguo Sun
To enable accurate visual identification of organophosphorus pesticides (OPs) in raw materials of medicinal and food homology (MFH), this study used the red-fluorescent covalent organic polymer TEPBY-DTDA to cascade MnO2 nanosheets exhibiting oxidase-mimetic activity and suppressing fluorescence effects, enabling colorimetric and ratiometric fluorescence detection. OPs suppressed acetylcholinesterase (AChE) efficiency, consequently diminishing thiocholine (TCh) production and modulating residual MnO2 nanosheet levels. Rising OP concentrations caused the probe's fluorescence to shift red-to-yellow, accompanied by solution yellowing. Using triazophos, methyl parathion (MP), chlorpyrifos, and phoxim as representative OPs, the probes generated a robust, linear signal over the concentration interval of 0.1–1500 μg/L. The fluorescence minimal limit of detection (LOD) was 0.058 μg/L, while the minimum LOD in colorimetric mode was 0.04 μg/L. The probe demonstrated excellent selectivity and strong anti-interference capability against OPs. Consequently, this sensing strategy not only expands the toolbox for quality monitoring of MFH materials but also holds significant potential for enhancing food safety protocols.
{"title":"Covalent organic polymer cascade MnO2 nanosheets-based fluorescence-colorimetric dual-mode sensing system for highly sensitive detection of organophosphorus pesticides","authors":"Suyu Li, Yuzhen Wang, Huilin Liu, Baoguo Sun","doi":"10.1016/j.saa.2026.127431","DOIUrl":"10.1016/j.saa.2026.127431","url":null,"abstract":"<div><div>To enable accurate visual identification of organophosphorus pesticides (OPs) in raw materials of medicinal and food homology (MFH), this study used the red-fluorescent covalent organic polymer TEPBY-DTDA to cascade MnO<sub>2</sub> nanosheets exhibiting oxidase-mimetic activity and suppressing fluorescence effects<strong>,</strong> enabling colorimetric and ratiometric fluorescence detection. OPs suppressed acetylcholinesterase (AChE) efficiency, consequently diminishing thiocholine (TCh) production and modulating residual MnO<sub>2</sub> nanosheet levels. Rising OP concentrations caused the probe's fluorescence to shift red-to-yellow, accompanied by solution yellowing. Using triazophos, methyl parathion (MP), chlorpyrifos, and phoxim as representative OPs, the probes generated a robust, linear signal over the concentration interval of 0.1–1500 μg/L. The fluorescence minimal limit of detection (LOD) was 0.058 μg/L, while the minimum LOD in colorimetric mode was 0.04 μg/L. The probe demonstrated excellent selectivity and strong anti-interference capability against OPs. Consequently, this sensing strategy not only expands the toolbox for quality monitoring of MFH materials but also holds significant potential for enhancing food safety protocols.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127431"},"PeriodicalIF":4.6,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145936380","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}
Pub Date : 2026-01-04DOI: 10.1016/j.saa.2026.127438
Karel Pauk , Kateřina Teichmanová , Vojtěch Šimon , Aleš Imramovský , Dawid Zych , Sylwia Zimosz , Katarzyna Malarz , Robert Musioł , Aneta Slodek
This study reports the design, synthesis, and comprehensive characterization of three thiophene-substituted diketopyrrolopyrrole derivatives (EHDPP-T, EHDPP-BT, and EHDPP-PT). DFT and TD-DFT revealed a systematic narrowing of the HOMO-LUMO energy gap and enhanced donor-acceptor interactions with increasing π-conjugation, which was consistent with experimental photophysical data showing pronounced bathochromic shifts in absorption and emission across the EHDPP-T → EHDPP-BT→EHDPP-PT series. Photophysical investigations manifested strong fluorescence, with quantum yields ranging from 56 to 67 % in chloroform. Increasing conjugation length resulted in a steady reduction of emission efficiency due to enhanced non-radiative deactivation pathways. Solvatochromic studies confirmed high emission efficiencies across various solvents, while low temperature measurements highlighted the greater rigidity and stability of the less conjugated derivatives. Cytotoxicity assays showed that all compounds are non-toxic under conditions relevant for fluorescence microscopy. Live-cell imaging confirmed efficient intracellular uptake and bright emission, with EHDPP-T exhibiting preferential lysosomal localization and partial mitochondrial accumulation.
{"title":"Effect of Thiophene substitution on the Photophysical and biological properties of Diketopyrrolopyrrole derivatives","authors":"Karel Pauk , Kateřina Teichmanová , Vojtěch Šimon , Aleš Imramovský , Dawid Zych , Sylwia Zimosz , Katarzyna Malarz , Robert Musioł , Aneta Slodek","doi":"10.1016/j.saa.2026.127438","DOIUrl":"10.1016/j.saa.2026.127438","url":null,"abstract":"<div><div>This study reports the design, synthesis, and comprehensive characterization of three thiophene-substituted diketopyrrolopyrrole derivatives (<strong>EHDPP-T</strong>, <strong>EHDPP-BT</strong>, and <strong>EHDPP-PT</strong>). DFT and TD-DFT revealed a systematic narrowing of the HOMO-LUMO energy gap and enhanced donor-acceptor interactions with increasing π-conjugation, which was consistent with experimental photophysical data showing pronounced bathochromic shifts in absorption and emission across the <strong>EHDPP-T</strong> → <strong>EHDPP-BT</strong>→<strong>EHDPP-PT</strong> series. Photophysical investigations manifested strong fluorescence, with quantum yields ranging from 56 to 67 % in chloroform. Increasing conjugation length resulted in a steady reduction of emission efficiency due to enhanced non-radiative deactivation pathways. Solvatochromic studies confirmed high emission efficiencies across various solvents, while low temperature measurements highlighted the greater rigidity and stability of the less conjugated derivatives. Cytotoxicity assays showed that all compounds are non-toxic under conditions relevant for fluorescence microscopy. Live-cell imaging confirmed efficient intracellular uptake and bright emission, with <strong>EHDPP-T</strong> exhibiting preferential lysosomal localization and partial mitochondrial accumulation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127438"},"PeriodicalIF":4.6,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940435","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}
Pub Date : 2026-01-04DOI: 10.1016/j.saa.2026.127432
Wenqing Han , Xiaoxu Xu , Juan Shi , Tao Yue , Baoli Dong , Yue Wang
Polarity is a critical microenvironment parameter that has tight link with the regulation of numerous biological processes. Rapid detection of these polarity variations on brain tissues during depression can provide a convenient method to study the pathogenesis of depression in depth. Herein, polarity-responsive probes for investigating the polarity changes in brain tissues of the mice with depressive-like behaviors have been developed. The fluorescence spectra of the probe DIA-2 changed from blue region to red region when the solvent polarity increased. Notably, DIA-2 showed a large Stokes shift (up to 231 nm in MeOH). DIA-2 displayed high sensitivity and selectivity to polarity on the basis of ICT mechanism. Fluorescence imaging results demonstrated that erastin-induced ferroptosis could observably increase cellular polarity, and Fer-1 and VE showed desirable inhibition effect to ferroptosis. FST, TST and SPT results demonstrated that hypertension and non-obese diabetes could induce the depressive-like behaviors of mice, and ratiometric fluorescence imaging of DIA-2 indicated that hypertension-induced and non-obese diabetes-induced depression could increase the polarity of neurons in the hippocampal CA1 area, prefrontal cortex and amygdala.
{"title":"Polarity-sensitive fluorescent probe with large stokes shift for the visualization of the polarity fluctuations in the brain tissues of the mice with depressive-like behaviors","authors":"Wenqing Han , Xiaoxu Xu , Juan Shi , Tao Yue , Baoli Dong , Yue Wang","doi":"10.1016/j.saa.2026.127432","DOIUrl":"10.1016/j.saa.2026.127432","url":null,"abstract":"<div><div>Polarity is a critical microenvironment parameter that has tight link with the regulation of numerous biological processes. Rapid detection of these polarity variations on brain tissues during depression can provide a convenient method to study the pathogenesis of depression in depth. Herein, polarity-responsive probes for investigating the polarity changes in brain tissues of the mice with depressive-like behaviors have been developed. The fluorescence spectra of the probe <strong>DIA-2</strong> changed from blue region to red region when the solvent polarity increased. Notably, <strong>DIA-2</strong> showed a large Stokes shift (up to 231 nm in MeOH). <strong>DIA-2</strong> displayed high sensitivity and selectivity to polarity on the basis of ICT mechanism. Fluorescence imaging results demonstrated that erastin-induced ferroptosis could observably increase cellular polarity, and Fer-1 and VE showed desirable inhibition effect to ferroptosis. FST, TST and SPT results demonstrated that hypertension and non-obese diabetes could induce the depressive-like behaviors of mice, and ratiometric fluorescence imaging of <strong>DIA-2</strong> indicated that hypertension-induced and non-obese diabetes-induced depression could increase the polarity of neurons in the hippocampal CA1 area, prefrontal cortex and amygdala.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127432"},"PeriodicalIF":4.6,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145919303","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}
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