We report the design and synthesis of SDHC-1, a water-soluble multifunctional fluorescent probe that can detect human serum albumin (HSA), sulfite/bisulfite (SO32−/HSO3−), and viscosity through distinct fluorescence signals. SDHC-1 exhibits very weak fluorescence due to twisted intramolecular charge transfer (TICT). Interaction with HSA or in high-viscosity environments suppresses TICT, producing a strong far-red emission at 670 nm (λex = 550 nm), while sulfite/bisulfite undergoes a Michael addition with the probe's CC bond, disrupting π-conjugation and yielding blue fluorescence at 486 nm (λex = 420 nm). The probe demonstrates high sensitivity with detection limits of 14.7 nM for HSA and 42.3 nM for sulfites, excellent selectivity over potential interfering analytes, and shows rapid response times (∼ 40 s for HSA, ∼ 600 s for sulfites). SDHC-1 functions efficiently across a wide pH range (5.0–10.0), in real samples (urine, water, sugar, wine, biscuits), and enables naked-eye or paper-strip-based detection. Its large Stokes shift minimizes spectral overlap, ensuring precise multi-analyte quantification.
{"title":"Multifunctional water soluble fluorescent sensor for monitoring HSA, viscosity, and sulfite/bisulfite","authors":"Akshay Kodiyawala , Yuvarani Murali , Rintu Bhowmik , Subrata Dutta","doi":"10.1016/j.saa.2026.127503","DOIUrl":"10.1016/j.saa.2026.127503","url":null,"abstract":"<div><div>We report the design and synthesis of SDHC-1, a water-soluble multifunctional fluorescent probe that can detect human serum albumin (HSA), sulfite/bisulfite (SO<sub>3</sub><sup>2−</sup>/HSO<sub>3</sub><sup>−</sup>), and viscosity through distinct fluorescence signals. SDHC-1 exhibits very weak fluorescence due to twisted intramolecular charge transfer (TICT). Interaction with HSA or in high-viscosity environments suppresses TICT, producing a strong far-red emission at 670 nm (λ<sub>ex</sub> = 550 nm), while sulfite/bisulfite undergoes a Michael addition with the probe's C<img>C bond, disrupting π-conjugation and yielding blue fluorescence at 486 nm (λ<sub>ex</sub> = 420 nm). The probe demonstrates high sensitivity with detection limits of 14.7 nM for HSA and 42.3 nM for sulfites, excellent selectivity over potential interfering analytes, and shows rapid response times (∼ 40 s for HSA, ∼ 600 s for sulfites). SDHC-1 functions efficiently across a wide pH range (5.0–10.0), in real samples (urine, water, sugar, wine, biscuits), and enables naked-eye or paper-strip-based detection. Its large Stokes shift minimizes spectral overlap, ensuring precise multi-analyte quantification.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127503"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076347","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 : 2026-01-21DOI: 10.1016/j.saa.2026.127514
Guiling Peng , Qianqian Xue , Huixin Liu , Danni Chen , Qiao Liu , Siyao Zhang , Tulin Lu , Yuejun Wu , Xian Zhang , Fangzhou Yin
Scutellariae Radix (SR), a traditional herbal medicine with significant medicinal value, is widely used worldwide. To address the quality differences caused by its various commercial specifications, processing methods, and provenances, a multi-dimensional quality evaluation system was established based on content, biological potency, and spectroscopy, compensating for the inadequacy of using baicalin as sole indicator for assessing SR quality. UHPLC-Q-TOF-MS/MS technology was employed to systematically identify the chemical profiles of SR and confirm differential components among multi-source samples. The varying distribution of flavone glycosides and their aglycones in the samples was identified as the primary reason for differences in commercial specifications and processing methods. Based on this, ten marker compounds with high content and significant bioactivity were selected for quantitative analysis using UHPLC-QqQ-MS/MS. Six components are proposed as the content markers for each sample category, with corresponding limits established. Additionally, the anti-inflammatory activity of the samples was evaluated through biological potency assays, and the potency significantly increased after SR processing. To achieve real-time and efficient detection, an innovative technology combined near-infrared spectroscopy (NIR) with intelligent algorithm was developed. After preprocessing with SG+ SNV + MSC, and selecting characteristic wavelengths by SPA, the GWO-SVM model achieved 100% accuracy in sample classification. Meanwhile, after sequential optimization, the PLSR model reliably predicting the concentration of active constituents and anti-inflammatory potency. This study has accomplished a shift in quality control of SR, moving from single-component quantitative analysis to comprehensive evaluation combining active ingredient detection and bioactivity assessment, while also advancing from precise measurement to rapid predictive methods.
{"title":"Construction of a multidimensional quality evaluation system for Scutellariae Radix: Integrated research on chemical components, biological potency, near-infrared spectroscopy technology, and intelligent algorithms","authors":"Guiling Peng , Qianqian Xue , Huixin Liu , Danni Chen , Qiao Liu , Siyao Zhang , Tulin Lu , Yuejun Wu , Xian Zhang , Fangzhou Yin","doi":"10.1016/j.saa.2026.127514","DOIUrl":"10.1016/j.saa.2026.127514","url":null,"abstract":"<div><div>Scutellariae Radix (SR), a traditional herbal medicine with significant medicinal value, is widely used worldwide. To address the quality differences caused by its various commercial specifications, processing methods, and provenances, a multi-dimensional quality evaluation system was established based on content, biological potency, and spectroscopy, compensating for the inadequacy of using baicalin as sole indicator for assessing SR quality. UHPLC-Q-TOF-MS/MS technology was employed to systematically identify the chemical profiles of SR and confirm differential components among multi-source samples. The varying distribution of flavone glycosides and their aglycones in the samples was identified as the primary reason for differences in commercial specifications and processing methods. Based on this, ten marker compounds with high content and significant bioactivity were selected for quantitative analysis using UHPLC-QqQ-MS/MS. Six components are proposed as the content markers for each sample category, with corresponding limits established. Additionally, the anti-inflammatory activity of the samples was evaluated through biological potency assays, and the potency significantly increased after SR processing. To achieve real-time and efficient detection, an innovative technology combined near-infrared spectroscopy (NIR) with intelligent algorithm was developed. After preprocessing with SG+ SNV + MSC, and selecting characteristic wavelengths by SPA, the GWO-SVM model achieved 100% accuracy in sample classification. Meanwhile, after sequential optimization, the PLSR model reliably predicting the concentration of active constituents and anti-inflammatory potency. This study has accomplished a shift in quality control of SR, moving from single-component quantitative analysis to comprehensive evaluation combining active ingredient detection and bioactivity assessment, while also advancing from precise measurement to rapid predictive methods.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127514"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076493","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 : 2026-01-21DOI: 10.1016/j.saa.2026.127502
Dan Wang , Zixin Wu , Tianyu Song , Qunfang Li , Cuiling Zeng , You Wang , Xiaosu Fan , Pengyun Liang
Mercury ion (Hg2+) pollution poses severe environmental and health risks, necessitating the development of highly sensitive and reliable detection methods. Although ratiometric and genetically encoded fluorescent probes each offer distinct advantages, their integration for Hg2+ sensing remains largely unexplored. Herein, we report the rational design of a novel ratiometric genetically encoded fluorescent probe through the fusion of a circularly permuted green fluorescent protein (cpEGFP), a mercury-binding domain (MerBD), and a large Stokes shift reference fluorescent protein (LSSmOrange). This probe enables self-calibrated Hg2+ quantification by measuring the fluorescence intensity ratio of the response channel (F512) to the stable reference channel (F572), which effectively minimizes interferences from probe concentration, environmental fluctuations, and instrumental variations. The probe exhibits an ultra-high affinity for Hg2+ (apparent Kd' = 2.71 × 10−13 M) and a detection limit of 4 nM, alongside long-term stability and high selectivity against most common metal ions. Competitive titration, circular dichroism, and fluorescence lifetime analyses reveal that the probe operates through a cooperative conformational-change mechanism, which translates picomolar-level binding into a nanomolar-level fluorescence response. This work not only addresses a critical gap in ratiometric genetically encoded probes for Hg2+ but also provides a robust and versatile platform for accurate Hg2+ monitoring in environmental and biological systems.
{"title":"A Ratiometric genetically encoded fluorescent probe for ultrasensitive and self-calibrated detection of Hg2+","authors":"Dan Wang , Zixin Wu , Tianyu Song , Qunfang Li , Cuiling Zeng , You Wang , Xiaosu Fan , Pengyun Liang","doi":"10.1016/j.saa.2026.127502","DOIUrl":"10.1016/j.saa.2026.127502","url":null,"abstract":"<div><div>Mercury ion (Hg<sup>2+</sup>) pollution poses severe environmental and health risks, necessitating the development of highly sensitive and reliable detection methods. Although ratiometric and genetically encoded fluorescent probes each offer distinct advantages, their integration for Hg<sup>2+</sup> sensing remains largely unexplored. Herein, we report the rational design of a novel ratiometric genetically encoded fluorescent probe through the fusion of a circularly permuted green fluorescent protein (cpEGFP), a mercury-binding domain (MerBD), and a large Stokes shift reference fluorescent protein (LSSmOrange). This probe enables self-calibrated Hg<sup>2+</sup> quantification by measuring the fluorescence intensity ratio of the response channel (F<sub>512</sub>) to the stable reference channel (F<sub>572</sub>), which effectively minimizes interferences from probe concentration, environmental fluctuations, and instrumental variations. The probe exhibits an ultra-high affinity for Hg<sup>2+</sup> (apparent K<sub>d</sub>' = 2.71 × 10<sup>−13</sup> M) and a detection limit of 4 nM, alongside long-term stability and high selectivity against most common metal ions. Competitive titration, circular dichroism, and fluorescence lifetime analyses reveal that the probe operates through a cooperative conformational-change mechanism, which translates picomolar-level binding into a nanomolar-level fluorescence response. This work not only addresses a critical gap in ratiometric genetically encoded probes for Hg<sup>2+</sup> but also provides a robust and versatile platform for accurate Hg<sup>2+</sup> monitoring in environmental and biological systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127502"},"PeriodicalIF":4.6,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146055791","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 : 2026-01-20DOI: 10.1016/j.saa.2026.127499
Xiaoya Yue, Xin Zhou, Zhiyuan Meng, Yueyin Liang, Yan Zhang, Xu Xu, Shifa Wang, Zhonglong Wang
The extensive usage of diazinon in agriculture production has constituted a serious risk to food safety and public health. In this context, a new boron difluoride complex of curcumin was constructed as an effective enzyme-activatable fluorescent probe YPC. Acetylcholinesterase (AChE) is able to respond and break the unilateral ester bond on the dimethylcarbamate group of the probe YPC, which resulted in a significant enhancement effect orange fluorescence signal at 611 nm. Because diazinon has an obvious inhibitory effect on AChE activity, the fluorescence emission of probe YPC was quenched in the presence of diazinon, enabling it to be used as an excellent fluorescent platform for diazinon detection. More critically, the probe YPC has been successfully applied to the quantitative determination of trace residues of diazinon in agricultural product, and the determination results have high accuracy. Furthermore, the probe YPC could realize the detection of diazinon in living cells. Through this study, a novel detection technique will be established that can determine OPs residues in food and biological samples with high sensitivity and accuracy.
{"title":"Synthesis of a new acetylcholinesterase-activated curcumin-derived fluores cent probe for highly sensitive and sensitive detection of diazinon pesticide and its application in foodstuffs and biological systems","authors":"Xiaoya Yue, Xin Zhou, Zhiyuan Meng, Yueyin Liang, Yan Zhang, Xu Xu, Shifa Wang, Zhonglong Wang","doi":"10.1016/j.saa.2026.127499","DOIUrl":"10.1016/j.saa.2026.127499","url":null,"abstract":"<div><div>The extensive usage of diazinon in agriculture production has constituted a serious risk to food safety and public health. In this context, a new boron difluoride complex of curcumin was constructed as an effective enzyme-activatable fluorescent probe <strong>YPC</strong>. Acetylcholinesterase (AChE) is able to respond and break the unilateral ester bond on the dimethylcarbamate group of the probe <strong>YPC</strong>, which resulted in a significant enhancement effect orange fluorescence signal at 611 nm. Because diazinon has an obvious inhibitory effect on AChE activity, the fluorescence emission of probe <strong>YPC</strong> was quenched in the presence of diazinon, enabling it to be used as an excellent fluorescent platform for diazinon detection. More critically, the probe <strong>YPC</strong> has been successfully applied to the quantitative determination of trace residues of diazinon in agricultural product, and the determination results have high accuracy. Furthermore, the probe <strong>YPC</strong> could realize the detection of diazinon in living cells. Through this study, a novel detection technique will be established that can determine OPs residues in food and biological samples with high sensitivity and accuracy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127499"},"PeriodicalIF":4.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146069269","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 : 2026-01-20DOI: 10.1016/j.saa.2026.127505
Jokin Ezenarro , Núria Vera-i-Valls , Ángel García-Pizarro , Daniel Schorn-García
Near-infrared hyperspectral imaging (NIR-HSI) was evaluated as a non-destructive tool to detect hazelnut rancidity directly inside commercial chocolate bars, without separating the nuts from the chocolate matrix. Chocolate bars containing fresh or deliberately oxidized hazelnuts were imaged and analysed using a spectral unmixing strategy to separate chocolate and hazelnut contributions, yielding a residual component dominated by the nut signal where rancidity-related differences became more evident. ASCA applied to the original preprocessed spectra showed that rancidity explained 13.09% of the total variance (p = 0.001), confirming a significant and interpretable spectral effect despite the dominant chocolate background. A PLS-DA model built on the residual spectra successfully discriminated fresh from rancid hazelnuts and correctly classified all chocolate bars in an independent validation set, using fewer latent variables than a model based on the original data. These results demonstrate the feasibility of in situ detection of hazelnut rancidity within chocolate tablets and support NIR-HSI, combined with chemometric modelling, as a promising approach for non-destructive quality control in heterogeneous confectionery products.
{"title":"Detection of hazelnut rancidity inside chocolate tablets using near-infrared hyperspectral imaging","authors":"Jokin Ezenarro , Núria Vera-i-Valls , Ángel García-Pizarro , Daniel Schorn-García","doi":"10.1016/j.saa.2026.127505","DOIUrl":"10.1016/j.saa.2026.127505","url":null,"abstract":"<div><div>Near-infrared hyperspectral imaging (NIR-HSI) was evaluated as a non-destructive tool to detect hazelnut rancidity directly inside commercial chocolate bars, without separating the nuts from the chocolate matrix. Chocolate bars containing fresh or deliberately oxidized hazelnuts were imaged and analysed using a spectral unmixing strategy to separate chocolate and hazelnut contributions, yielding a residual component dominated by the nut signal where rancidity-related differences became more evident. ASCA applied to the original preprocessed spectra showed that rancidity explained 13.09% of the total variance (<em>p</em> = 0.001), confirming a significant and interpretable spectral effect despite the dominant chocolate background. A PLS-DA model built on the residual spectra successfully discriminated fresh from rancid hazelnuts and correctly classified all chocolate bars in an independent validation set, using fewer latent variables than a model based on the original data. These results demonstrate the feasibility of in situ detection of hazelnut rancidity within chocolate tablets and support NIR-HSI, combined with chemometric modelling, as a promising approach for non-destructive quality control in heterogeneous confectionery products.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127505"},"PeriodicalIF":4.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036076","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}
Fourier transform infrared (FTIR) microspectroscopy is a rapid, label-free tool for microbial metabolic phenotyping. Here, we integrate synchrotron-based FTIR microspectroscopy with CRISPR-Cas9 editing to decipher the functional redundancy of lysine decarboxylases (LdcC1 and LdcC2) in probiotic Escherichia coli Nissle 1917. Under lysine stress, isogenic mutants (ΔldcC1, ΔldcC1ΔldcC2) exhibited distinct FTIR fingerprints. Spectral analysis revealed: (i) CH shifts (2950–2850 cm−1) indicating ΔldcC1-specific membrane remodeling; (ii) Amide I band profile alterations (∼1650 cm−1) suggesting protein structural perturbations; and (iii) a constitutive elevation in 1220–1260 cm−1 band area in the double mutant, revealing a basal state of metabolic frailty. Principal component analysis of second-derivative spectra revealed clear separation trends among strain phenotypes. We establish LdcC2 as a crucial functional complement, while LdcC1 uniquely contributes to membrane homeostasis. The compensatory stress response activated in the double mutant underscores metabolic redundancy as a cornerstone of intrinsic cellular robustness. Collectively, this work validates a CRISPR-FTIR phenomics platform that bridges targeted genetics with global biochemistry, offering a rapid alternative for functional genomics and metabolic engineering in microbes.
{"title":"Deciphering functional redundancy of lysine decarboxylases in probiotic E. coli Nissle 1917 via an integrated CRISPR-FTIR phenomics platform","authors":"Yiqing Zhang , Mingyu Wu , Feng Geng , Yadi Wang , Junhong Lü","doi":"10.1016/j.saa.2026.127508","DOIUrl":"10.1016/j.saa.2026.127508","url":null,"abstract":"<div><div>Fourier transform infrared (FTIR) microspectroscopy is a rapid, label-free tool for microbial metabolic phenotyping. Here, we integrate synchrotron-based FTIR microspectroscopy with CRISPR-Cas9 editing to decipher the functional redundancy of lysine decarboxylases (LdcC1 and LdcC2) in probiotic <em>Escherichia coli</em> Nissle 1917. Under lysine stress, isogenic mutants (ΔldcC1, ΔldcC1ΔldcC2) exhibited distinct FTIR fingerprints. Spectral analysis revealed: (i) C<img>H shifts (2950–2850 cm<sup>−1</sup>) indicating ΔldcC1-specific membrane remodeling; (ii) Amide <em>I</em> band profile alterations (∼1650 cm<sup>−1</sup>) suggesting protein structural perturbations; and (iii) a constitutive elevation in 1220–1260 cm<sup>−1</sup> band area in the double mutant, revealing a basal state of metabolic frailty. Principal component analysis of second-derivative spectra revealed clear separation trends among strain phenotypes. We establish LdcC2 as a crucial functional complement, while LdcC1 uniquely contributes to membrane homeostasis. The compensatory stress response activated in the double mutant underscores metabolic redundancy as a cornerstone of intrinsic cellular robustness. Collectively, this work validates a CRISPR-FTIR phenomics platform that bridges targeted genetics with global biochemistry, offering a rapid alternative for functional genomics and metabolic engineering in microbes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127508"},"PeriodicalIF":4.6,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036078","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 : 2026-01-19DOI: 10.1016/j.saa.2026.127498
Boying Gao , Ning Zhang , Dexi Bi , Haijing Zhao , Yuqin Zhu , Wenfeng Zeng , Yan Nie , Jianing Chen , Nengyong Ouyang
Raman spectroscopy delivers label-free, non-destructive, single-cell measurements and directly senses intrinsic biochemical signals of nucleic acids, proteins, and lipids. Conventional semen analysis offers limited prognostic power for assisted reproductive technology (ART). We developed a single-cell, label-free Raman workflow integrated with artificial intelligence (AI) to assess sperm functional status and predict outcomes of ART. Spectra from sperm of thirty-one ART patients were processed to extract diagnostically informative bands spanning nucleic acids, proteins, lipids, and glycogen. Spectral analysis resolved two robust spectral subpopulations. The subpopulation exhibiting higher chromatin integrity, more favorable protein conformation, and better membrane lipid dynamics molecular features was associated with better outcomes, higher two-pronuclear (2PN) fertilization rate (76.08% vs 50.17%, P = 0.044), high-quality embryo rate (40.53% vs 17.57%, P = 0.010), and blastocyst formation (59% vs 9%, P < 0.001). Among evaluated classifiers, a gated recurrent unit (GRU) model showed the best predictive performance (accuracy 94%, sensitivity 94%, AUC 0.98). This Raman–AI assay enables objective, non-invasive stratification of sperm quality and clinically relevant prognosis, offering an analytically rigorous tool to guide precise sperm selection in ART.
{"title":"Label-free Raman spectroscopy combined with artificial intelligence for functional subtyping of human sperm and prediction of embryo development outcomes","authors":"Boying Gao , Ning Zhang , Dexi Bi , Haijing Zhao , Yuqin Zhu , Wenfeng Zeng , Yan Nie , Jianing Chen , Nengyong Ouyang","doi":"10.1016/j.saa.2026.127498","DOIUrl":"10.1016/j.saa.2026.127498","url":null,"abstract":"<div><div>Raman spectroscopy delivers label-free, non-destructive, single-cell measurements and directly senses intrinsic biochemical signals of nucleic acids, proteins, and lipids. Conventional semen analysis offers limited prognostic power for assisted reproductive technology (ART). We developed a single-cell, label-free Raman workflow integrated with artificial intelligence (AI) to assess sperm functional status and predict outcomes of ART. Spectra from sperm of thirty-one ART patients were processed to extract diagnostically informative bands spanning nucleic acids, proteins, lipids, and glycogen. Spectral analysis resolved two robust spectral subpopulations. The subpopulation exhibiting higher chromatin integrity, more favorable protein conformation, and better membrane lipid dynamics molecular features was associated with better outcomes, higher two-pronuclear (2PN) fertilization rate (76.08% vs 50.17%, <em>P</em> = 0.044), high-quality embryo rate (40.53% vs 17.57%, <em>P</em> = 0.010), and blastocyst formation (59% vs 9%, <em>P</em> < 0.001). Among evaluated classifiers, a gated recurrent unit (GRU) model showed the best predictive performance (accuracy 94%, sensitivity 94%, AUC 0.98). This Raman–AI assay enables objective, non-invasive stratification of sperm quality and clinically relevant prognosis, offering an analytically rigorous tool to guide precise sperm selection in ART.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"352 ","pages":"Article 127498"},"PeriodicalIF":4.6,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076350","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}
This research work reports synthesis of novel Mn/Ta codoped WO3, by simple and cost-effective method and then their properties were observed by various characterization techniques. Ultraviolet Visible spectroscopy has shown the bandgap tuning from 2.42 eV to 1.71 eV while XRD explained the reduction in average crystallite size from 63 nm to 47.7 nm. SEM and EDX analysis exposed the regularity and enhancement in morphology as well as elemental purity and compositions. The photoluminescence spectra confirmed the reduction in charges recombination rate by making codoped nanomaterials that is beneficial for photocatalytic removal of pollutants. However, these photocatalysts were used to perform the degradation of harmful agents of MB dye and Bruphen medicine and the efficiency of degradation is 91% and 90.6% respectively by Mn2%/Ta5%-WO3. The cyclic test confirmed the stability and reusability of nanomaterial used as potential photocatalyst. Mn/Ta-WO3 nanomaterials can be perfect candidates for wastewater treatments.
{"title":"Strategic novel Mn/Ta-WO3 nanomaterials for photocatalytic destruction of dual pollutants: Methylene blue dye and Bruphen medicine","authors":"Aqsa Ashraf , Ayesha Younas , Tahir Iqbal , Ayesha Mushtaq , Hassan Imam Rizvi , Jawza A. Almutairi , Samiah Alhabardi","doi":"10.1016/j.saa.2026.127493","DOIUrl":"10.1016/j.saa.2026.127493","url":null,"abstract":"<div><div>This research work reports synthesis of novel Mn/Ta codoped WO<sub>3</sub>, by simple and cost-effective method and then their properties were observed by various characterization techniques. Ultraviolet Visible spectroscopy has shown the bandgap tuning from 2.42 eV to 1.71 eV while XRD explained the reduction in average crystallite size from 63 nm to 47.7 nm. SEM and EDX analysis exposed the regularity and enhancement in morphology as well as elemental purity and compositions. The photoluminescence spectra confirmed the reduction in charges recombination rate by making codoped nanomaterials that is beneficial for photocatalytic removal of pollutants. However, these photocatalysts were used to perform the degradation of harmful agents of MB dye and Bruphen medicine and the efficiency of degradation is 91% and 90.6% respectively by Mn<sub>2%</sub>/Ta<sub>5%</sub>-WO<sub>3</sub>. The cyclic test confirmed the stability and reusability of nanomaterial used as potential photocatalyst. Mn/Ta-WO<sub>3</sub> nanomaterials can be perfect candidates for wastewater treatments.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127493"},"PeriodicalIF":4.6,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036077","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 : 2026-01-19DOI: 10.1016/j.saa.2026.127501
Yulei Zhang , Xingzhu Tang , Lei Wang , Ye Wang , Chaofan Sun
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, Chem. Commun., 2024, 60, 9105) 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.
本研究从理论上关注激发态分子内质子转移（ESIPT）过程，评估了外电场（EEFs）如何调节苯并噻唑衍生物2-(Benzo[c] Weller (1955), Huang et al. （2024), Lu and He(2021)[1,2,5]噻二唑-4-基）- n， n-二乙基吡啶-4-胺（BZ-4, Chem. 4）的ESIPT动力学和光物理行为。Commun。应用密度泛函理论（DFT）和时变DFT （TD-DFT）方法进行分析。分析分子结构的二面角变化，包括与键长、键角和分子内氢键（IHB）参数相关的红外（IR）振动光谱，表明在不同的电场作用下，氢键强度是不同的。此外，不同方向的电场作用对分子势能曲线的影响也不同。值得注意的是，虽然电场的方向决定了PECs的高或低势垒状态，但场强的变化只会引起能量势垒高度的最小波动。此外，施加负电场诱导的IHB增强会抑制质子转移。具体来说，二面角θ的畸变阻碍了ESIPT的完成。外加电场抑制了分子内扭曲电荷转移（TICT）过程，从而增强了荧光强度。这一理论研究为通过外电场调控分子光物理行为提供了有价值的指导。
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Pub Date : 2026-01-19DOI: 10.1016/j.saa.2026.127495
Maciej Roman , Tomasz P. Wrobel , Agnieszka Panek , Danuta Liberda-Matyja , Wojciech M. Kwiatek
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.
{"title":"Effect of proton therapy and chemoradiotherapy on biochemistry of radioresistant prostate cancer cells studied by Raman microspectroscopy","authors":"Maciej Roman , Tomasz P. Wrobel , Agnieszka Panek , Danuta Liberda-Matyja , 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":"2026-01-19","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}
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