Pub Date : 2024-10-28DOI: 10.1016/j.saa.2024.125319
Yuyue Yan , Liyuan Liu , Guanhua Ren , Xueqian Zhang , Chunmei Ouyang , Hongwei Zhao , Jiaguang Han
The co-solvent system of tert-butanol and water is commonly employed in the field of freeze-drying pharmaceuticals. Investigating the phase composition and behavior of this system at low temperatures contributes to furthering its applications. In this study, THz-TDS was used to investigate the melting process of the frozen tert-butanol-water binary system for the first time. Utilizing the THz fingerprint peaks, we discovered that following the initial freezing, the system only formed metastable dihydrate tert-butanol, but near the melting point, it transformed into stable heptahydrate tert-butanol. This transition did not occur at high tert-butanol contents. Combining DFT calculations, all observed absorption peaks were attributed to the low-frequency vibration modes of each crystal. A phase diagram of the tert-butanol-water binary system was constructed based on the difference in absorbance intensity between the solid and liquid phases. The results demonstrate the potential of THz spectroscopy for applications in pharmaceutical freeze-drying.
{"title":"Detecting the phase transitions of tert-butanol hydrate by terahertz spectroscopy","authors":"Yuyue Yan , Liyuan Liu , Guanhua Ren , Xueqian Zhang , Chunmei Ouyang , Hongwei Zhao , Jiaguang Han","doi":"10.1016/j.saa.2024.125319","DOIUrl":"10.1016/j.saa.2024.125319","url":null,"abstract":"<div><div>The co-solvent system of <em>tert</em>-butanol and water is commonly employed in the field of freeze-drying pharmaceuticals. Investigating the phase composition and behavior of this system at low temperatures contributes to furthering its applications. In this study, THz-TDS was used to investigate the melting process of the frozen <em>tert</em>-butanol-water binary system for the first time. Utilizing the THz fingerprint peaks, we discovered that following the initial freezing, the system only formed metastable dihydrate <em>tert</em>-butanol, but near the melting point, it transformed into stable heptahydrate <em>tert</em>-butanol. This transition did not occur at high <em>tert</em>-butanol contents. Combining DFT calculations, all observed absorption peaks were attributed to the low-frequency vibration modes of each crystal. A phase diagram of the <em>tert</em>-butanol-water binary system was constructed based on the difference in absorbance intensity between the solid and liquid phases. The results demonstrate the potential of THz spectroscopy for applications in pharmaceutical freeze-drying.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125319"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570839","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 : 2024-10-28DOI: 10.1016/j.saa.2024.125337
Alexandre de Fátima Cobre , Mariana Millan Fachi , Karime Zeraik Abdalla Domingues , Raul Edison Luna Lazo , Luana Mota Ferreira , Fernanda Stumpf Tonin , Roberto Pontarolo
This study aims to synthesize the evidence on the accuracy parameters of COVID-19 diagnosis methods using infrared spectroscopy (FTIR). A systematic review with searches in PubMed and Embase was performed (September 2023). Studies reporting data on test specificity, sensitivity, true positive, true negative, false positive, and false negative using different human samples were included. Meta-analysis of accuracy estimates with 95 % confidence intervals and area under the ROC Curve (AUC) were conducted (Meta-Disc 1.4.7). Seventeen studies were included – all of them highlighted regions 650–1800 cm−1 and 2300–3900 cm−1 as most important for diagnosing COVID-19. The FTIR technique presented high sensitivity [0.912 (95 %CI, 0.878–0.939), especially in vaccinated [0.959 (CI95 %, 0.908–0.987)] compared to unvaccinated [0.625 (CI95 %, 0.584–0.664)] individuals for COVID-19. Overall specificity was also high [0.886 (95 %CI, 0.855–0.912), with increased rates in vaccinated [0.884 (CI95 %, 0.819–0.932)] than in unvaccinated [0.667 (CI95 %, 0.629–0.704)] patients. These findings reveal that FTIR is an accurate technique for detecting SARS-CoV-2 infection in different biological matrices with advantages including low cost, rapid and environmentally friendly with minimal preparation analyses. This could lead to an easy implementation of this technique in practice as a screening tool for patients with suspected COVID-19, especially in low-income countries.
{"title":"Accuracy of COVID-19 diagnostic tests via infrared spectroscopy: A systematic review and meta-analysis","authors":"Alexandre de Fátima Cobre , Mariana Millan Fachi , Karime Zeraik Abdalla Domingues , Raul Edison Luna Lazo , Luana Mota Ferreira , Fernanda Stumpf Tonin , Roberto Pontarolo","doi":"10.1016/j.saa.2024.125337","DOIUrl":"10.1016/j.saa.2024.125337","url":null,"abstract":"<div><div>This study aims to synthesize the evidence on the accuracy parameters of COVID-19 diagnosis methods using infrared spectroscopy (FTIR). A systematic review with searches in PubMed and Embase was performed (September 2023). Studies reporting data on test specificity, sensitivity, true positive, true negative, false positive, and false negative using different human samples were included. Meta-analysis of accuracy estimates with 95 % confidence intervals and area under the ROC Curve (AUC) were conducted (Meta-Disc 1.4.7). Seventeen studies were included – all of them highlighted regions 650–1800 cm<sup>−1</sup> and 2300–3900 cm<sup>−1</sup> as most important for diagnosing COVID-19. The FTIR technique presented high sensitivity [0.912 (95 %CI, 0.878–0.939), especially in vaccinated [0.959 (CI95 %, 0.908–0.987)] compared to unvaccinated [0.625 (CI95 %, 0.584–0.664)] individuals for COVID-19. Overall specificity was also high [0.886 (95 %CI, 0.855–0.912), with increased rates in vaccinated [0.884 (CI95 %, 0.819–0.932)] than in unvaccinated [0.667 (CI95 %, 0.629–0.704)] patients. These findings reveal that FTIR is an accurate technique for detecting SARS-CoV-2 infection in different biological matrices with advantages including low cost, rapid and environmentally friendly with minimal preparation analyses. This could lead to an easy implementation of this technique in practice as a screening tool for patients with suspected COVID-19, especially in low-income countries.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125337"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554105","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 : 2024-10-28DOI: 10.1016/j.saa.2024.125338
Huiying Wang, Feiwu Chen
Pt(II) complexes are widely used as nonlinear optical (NLO) materials. The geometric and electronic structures, second-order NLO property and UV–Vis absorption spectra of (N^C^N)Pt(II)Cl complexes (1–4) N^C^N binding by central benzene and two lateral N-heterocycles) are evaluated by density functional theory (DFT) and time-dependent DFT calculations. The detailed environmental effect of total first hyperpolarizability (βtot) in the solution and crystal phases is simulated by polarized continuum model (PCM) and quantum mechanics/molecular mechanics (QM/MM) method, respectively. The results highlight that the complex 3 exhibits largest βtot value in the gas, solution and crystal phases which can be attributed to the higher electron π-delocalization of ligands. Further, an evident red shift towards longer wavelength is observed for the complex 3. The origin of larger βtot value can be reasonably interpreted by the two-level model. In addition, the surrounding exerts an important influence on modulating second-order NLO properties. The solvent effect results in the larger βtot value than that of gas phase. The intermolecular interaction plays an important role in crystal phase. The formation of dimer can reduce the βtot value in comparison with the βtot value of the monomer in the crystal phase, because the centrosymmetric configuration of dimer implies a decrease of dipole moment (μ) in contrast to the large μ value of monomer. It is expected that this work will provide some guidance for designing Pt(II) NLO materials.
{"title":"Theoretical investigation on the surrounding effects of second-order nonlinear properties for (N^C^N)Pt(II)Cl complexes","authors":"Huiying Wang, Feiwu Chen","doi":"10.1016/j.saa.2024.125338","DOIUrl":"10.1016/j.saa.2024.125338","url":null,"abstract":"<div><div>Pt(II) complexes are widely used as nonlinear optical (NLO) materials. The geometric and electronic structures, second-order NLO property and UV–Vis absorption spectra of (N^C^N)Pt(II)Cl complexes (<strong>1</strong>–<strong>4</strong>) N^C^N binding by central benzene and two lateral N-heterocycles) are evaluated by density functional theory (DFT) and time-dependent DFT calculations. The detailed environmental effect of total first hyperpolarizability (<em>β</em><sub>tot</sub>) in the solution and crystal phases is simulated by polarized continuum model (PCM) and quantum mechanics/molecular mechanics (QM/MM) method, respectively. The results highlight that the complex <strong>3</strong> exhibits largest <em>β</em><sub>tot</sub> value in the gas, solution and crystal phases which can be attributed to the higher electron π-delocalization of ligands. Further, an evident red shift towards longer wavelength is observed for the complex <strong>3</strong>. The origin of larger <em>β</em><sub>tot</sub> value can be reasonably interpreted by the two-level model. In addition, the surrounding exerts an important influence on modulating second-order NLO properties. The solvent effect results in the larger <em>β</em><sub>tot</sub> value than that of gas phase. The intermolecular interaction plays an important role in crystal phase. The formation of dimer can reduce the <em>β</em><sub>tot</sub> value in comparison with the <em>β</em><sub>tot</sub> value of the monomer in the crystal phase, because the centrosymmetric configuration of dimer implies a decrease of dipole moment (<em>μ</em>) in contrast to the large <em>μ</em> value of monomer. It is expected that this work will provide some guidance for designing Pt(II) NLO materials.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125338"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578113","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 : 2024-10-28DOI: 10.1016/j.saa.2024.125353
Chenyang Liu , Caifeng Xiu , Yongfang Zou , Weina Wu , Yizhi Huang , Lili Wan , Shuping Xu , Bing Han , Haipeng Zhang
Cervical cancer is the fourth most common cancer worldwide. Histopathology, which is currently considered the gold standard for cervical cancer diagnosis, can be time-consuming and subjective. Therefore, there is an urgent need for a rapid, objective, and non-destructive cervical cancer detection technique. In this study, high-wavenumber spontaneous Raman spectroscopy was used to detect cervical squamous cell carcinoma and normal tissues. The levels of lipids, fatty acids, and proteins in cervical cancerous tissues were found to be higher than those in normal tissues. Raman difference spectroscopy revealed the most significant difference at 2928 cm−1. Additionally, a Coherent anti-Stokes Raman spectroscopy (CARS) instrument was employed to enhance the wavenumber signal intensity and sensitivity. The intrinsic relationship between CARS imaging and cervical lesions was established. The CARS images indicated that the intensity of normal cervical squamous cells was zero, whereas the intensities of keratinized and non-keratinized cervical squamous cell carcinoma tissues were significantly higher. Consequently, diagnostic outcomes could be obtained by observing CARS images with the naked eye. Furthermore, the characteristic structure of keratin pearls in keratinized cervical cancer could serve as a marker for subdividing cervical cancer types. Finally, a ConvNeXt network, a machine-learning model built from CARS images, was utilized to classify different types of tissue images. The results indicated a verification accuracy of 100 %, with a loss function of 0.0927. These findings suggest that the diagnostic model established using CARS images could efficiently diagnose cervical cancer, providing novel insights into the pathological diagnosis of this disease.
{"title":"Cervical cancer diagnosis model using spontaneous Raman and Coherent anti-Stokes Raman spectroscopy with artificial intelligence","authors":"Chenyang Liu , Caifeng Xiu , Yongfang Zou , Weina Wu , Yizhi Huang , Lili Wan , Shuping Xu , Bing Han , Haipeng Zhang","doi":"10.1016/j.saa.2024.125353","DOIUrl":"10.1016/j.saa.2024.125353","url":null,"abstract":"<div><div>Cervical cancer is the fourth most common cancer worldwide. Histopathology, which is currently considered the gold standard for cervical cancer diagnosis, can be time-consuming and subjective. Therefore, there is an urgent need for a rapid, objective, and non-destructive cervical cancer detection technique. In this study, high-wavenumber spontaneous Raman spectroscopy was used to detect cervical squamous cell carcinoma and normal tissues. The levels of lipids, fatty acids, and proteins in cervical cancerous tissues were found to be higher than those in normal tissues. Raman difference spectroscopy revealed the most significant difference at 2928 cm<sup>−1</sup>. Additionally, a Coherent anti-Stokes Raman spectroscopy (CARS) instrument was employed to enhance the wavenumber signal intensity and sensitivity. The intrinsic relationship between CARS imaging and cervical lesions was established. The CARS images indicated that the intensity of normal cervical squamous cells was zero, whereas the intensities of keratinized and non-keratinized cervical squamous cell carcinoma tissues were significantly higher. Consequently, diagnostic outcomes could be obtained by observing CARS images with the naked eye. Furthermore, the characteristic structure of keratin pearls in keratinized cervical cancer could serve as a marker for subdividing cervical cancer types. Finally, a ConvNeXt network, a machine-learning model built from CARS images, was utilized to classify different types of tissue images. The results indicated a verification accuracy of 100 %, with a loss function of 0.0927. These findings suggest that the diagnostic model established using CARS images could efficiently diagnose cervical cancer, providing novel insights into the pathological diagnosis of this disease.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125353"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Near-infrared (NIR) hyperspectral imaging enables rapid, non-contact imaging of hazardous materials in a non-destructive manner, allowing for analysis based on spectral reflection information. However, using traditional methods, it is challenging to identify hazardous materials with less distinct spectral reflection features. This study utilizes a self-built NIR hyperspectral imaging system and proposes a new approach. Using a convolutional neural network (CNN), This allows for the rapid completion of high-throughput spectral screening, marking suspicious spectra at spatial points. we sophisticatedly classified six hazardous material types, generating impactful warning images. The optimized CNN demonstrated superior performance (accuracy 91.08 %, recall 91.15 %, specificity 91.62 %, precision 90.17 %, and 0.924 F1 score) compared to SVM and KNN methods. Our study included multitask validation tests, revealing a sensitive detection of 10 mg/cm2 for ammonium nitrate and trinitrotoluene, capable of identifying over 100 targets simultaneously. By simulating real-world scenarios, we successfully detected hazardous chemicals scattered on the ground and accurately identified these hazardous materials in glass and thin plastic products. Even in situations where clothing obstructed the view, we could still correctly identify hazardous chemicals and generate corresponding warning images. Our system demonstrated precise identification capabilities even amidst complex backgrounds. This method provides an accurate and rapid solution for identifying and locating hazardous chemicals, laying a strong foundation for the next steps in non-contact, long-distance quantitative determination of chemical concentrations. This study highlights the effective application of CNN in non-contact, long-distance classification, and recognition of hazardous materials, paving the way for further scientific and engineering applications.
{"title":"Stand-off hazardous materials identification based on near-infrared hyperspectral imaging combined with convolutional neural network","authors":"Chen Chen , Jing Xin , ZiYao Peng, ChenXi Wang, HongYi Lan, CuiPing Yao, Jing Wang","doi":"10.1016/j.saa.2024.125311","DOIUrl":"10.1016/j.saa.2024.125311","url":null,"abstract":"<div><div>Near-infrared (NIR) hyperspectral imaging enables rapid, non-contact imaging of hazardous materials in a non-destructive manner, allowing for analysis based on spectral reflection information. However, using traditional methods, it is challenging to identify hazardous materials with less distinct spectral reflection features. This study utilizes a self-built NIR hyperspectral imaging system and proposes a new approach. Using a convolutional neural network (CNN), This allows for the rapid completion of high-throughput spectral screening, marking suspicious spectra at spatial points. we sophisticatedly classified six hazardous material types, generating impactful warning images. The optimized CNN demonstrated superior performance (accuracy 91.08 %, recall 91.15 %, specificity 91.62 %, precision 90.17 %, and 0.924 F1 score) compared to SVM and KNN methods. Our study included multitask validation tests, revealing a sensitive detection of 10 mg/cm<sup>2</sup> for ammonium nitrate and trinitrotoluene, capable of identifying over 100 targets simultaneously. By simulating real-world scenarios, we successfully detected hazardous chemicals scattered on the ground and accurately identified these hazardous materials in glass and thin plastic products. Even in situations where clothing obstructed the view, we could still correctly identify hazardous chemicals and generate corresponding warning images. Our system demonstrated precise identification capabilities even amidst complex backgrounds. This method provides an accurate and rapid solution for identifying and locating hazardous chemicals, laying a strong foundation for the next steps in non-contact, long-distance quantitative determination of chemical concentrations. This study highlights the effective application of CNN in non-contact, long-distance classification, and recognition of hazardous materials, paving the way for further scientific and engineering applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125311"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570843","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 : 2024-10-28DOI: 10.1016/j.saa.2024.125343
Nader Hassan , Salah El-Bahy , Ahmed O. Babalghith , Refat El-Sayed , Khaled F. Debbabi , Alaa S. Amin
A re-generable optical chemical sensing film was created using a modified chitosan film that incorporates immobilized 4-(thiazol-2-yldiazenyl) benzene-1,3-diol (TDBD) for the detection of Co2+ in acidic aqueous solutions. Upon exposure to Co2+, the film’s color shifted from yellowish green to red by forming a complex between Co2+ and TDBD. The sensor’s complex was measured at 574 nm, a wavelength where the sensing membrane exhibited minimal background interference. The film exhibited its highest responsiveness to cobalt ions at pH 5.0. Two sample volumes were analysed: 2.5 mL with a Co2+ concentration range of 8.0–140 ng/mL, and 250 mL with a concentration range of 2.4–15.2 ng/mL. Both sample sizes produced linear calibration curves, with detection limits of 2.5 and 0.7 ng/mL, respectively. The relative standard deviation was 1.35 % for six separate films in a 100 ng/mL Co2+ solution, and 0.87 % for six individual films in a 10 ng/mL solution using 2.5 and 250 ng/mL, respectively. The sensing films demonstrated good stability over 30 days and were successfully used to determine Co2+ in pharmaceutical, food, environmental, and biological samples, yielding satisfactory results compared to the ICP-AES method.
{"title":"Development of a high-performance optical sensor for sensitive detection of cobalt ions in pharmaceutical, food, biological, and environmental samples","authors":"Nader Hassan , Salah El-Bahy , Ahmed O. Babalghith , Refat El-Sayed , Khaled F. Debbabi , Alaa S. Amin","doi":"10.1016/j.saa.2024.125343","DOIUrl":"10.1016/j.saa.2024.125343","url":null,"abstract":"<div><div>A re-generable optical chemical sensing film was created using a modified chitosan film that incorporates immobilized 4-(thiazol-2-yldiazenyl) benzene-1,3-diol (TDBD) for the detection of Co<sup>2+</sup> in acidic aqueous solutions. Upon exposure to Co<sup>2+</sup>, the film’s color shifted from yellowish green to red by forming a complex between Co<sup>2+</sup> and TDBD. The sensor’s complex was measured at 574 nm, a wavelength where the sensing membrane exhibited minimal background interference. The film exhibited its highest responsiveness to cobalt ions at pH 5.0. Two sample volumes were analysed: 2.5 mL with a Co<sup>2+</sup> concentration range of 8.0–140 ng/mL, and 250 mL with a concentration range of 2.4–15.2 ng/mL. Both sample sizes produced linear calibration curves, with detection limits of 2.5 and 0.7 ng/mL, respectively. The relative standard deviation was 1.35 % for six separate films in a 100 ng/mL Co<sup>2+</sup> solution, and 0.87 % for six individual films in a 10 ng/mL solution using 2.5 and 250 ng/mL, respectively. The sensing films demonstrated good stability over 30 days and were successfully used to determine Co<sup>2+</sup> in pharmaceutical, food, environmental, and biological samples, yielding satisfactory results compared to the ICP-AES method.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125343"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554107","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 : 2024-10-28DOI: 10.1016/j.saa.2024.125335
Aya Magdy Saad , Jenny Jeehan Mohamed Nasr , Asmaa Kamal El-Deen
Bepotastine (BPT), a second-generation antihistamine used for treating allergic rhinitis and pruritus, requires precise dosage calculation and accurate measurement in aqueous humor to ensure therapeutic efficacy and avoid adverse effects. This study presents a highly sensitive, cost-effective, readily-implementable, and ecologically sustainable method to detect BPT by enhancing its weak native fluorescence. This has been achieved by switching off the intramolecular photoinduced electron transfer (PET) process through phosphoric acid-induced protonation of the nitrogen in the piperidinyl ring. Further fluorescence enhancement was achieved by incorporating a solution of sodium dodecyl sulfate (SDS) surfactant thus increasing the quantum yield of BPT up to 10 folds. Fluorescence intensity was measured at 425 nm following excitation at 265 nm. The method, validated according to ICH guidelines, demonstrated linearity over the range of 0.70–6.0 µg/mL with a correlation coefficient of 0.9972 and a low detection limit of 0.046 µg/mL. It was successfully applied to measure BPT in aqueous humor and eye drops with % recoveries between 97.59 % and 102.62 %. Finally, sustainability was assessed using various tools, confirming the method’s practicality for routine clinical and pharmaceutical quality control analyses.
{"title":"Boosting bepotastine fluorescence by switching off intramolecular photoinduced electron transfer: Application to eye drops and aqueous humor","authors":"Aya Magdy Saad , Jenny Jeehan Mohamed Nasr , Asmaa Kamal El-Deen","doi":"10.1016/j.saa.2024.125335","DOIUrl":"10.1016/j.saa.2024.125335","url":null,"abstract":"<div><div>Bepotastine (BPT), a second-generation antihistamine used for treating allergic rhinitis and pruritus, requires precise dosage calculation and accurate measurement in aqueous humor to ensure therapeutic efficacy and avoid adverse effects. This study presents a highly sensitive, cost-effective, readily-implementable, and ecologically sustainable method to detect BPT by enhancing its weak native fluorescence. This has been achieved by switching off the intramolecular photoinduced electron transfer (PET) process through phosphoric acid-induced protonation of the nitrogen in the piperidinyl ring. Further fluorescence enhancement was achieved by incorporating a solution of sodium dodecyl sulfate (SDS) surfactant thus increasing the quantum yield of BPT up to 10 folds. Fluorescence intensity was measured at 425 nm following excitation at 265 nm. The method, validated according to ICH guidelines, demonstrated linearity over the range of 0.70–6.0 µg/mL with a correlation coefficient of 0.9972 and a low detection limit of 0.046 µg/mL. It was successfully applied to measure BPT in aqueous humor and eye drops with % recoveries between 97.59 % and 102.62 %. Finally, sustainability was assessed using various tools, confirming the method’s practicality for routine clinical and pharmaceutical quality control analyses.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125335"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142549904","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 : 2024-10-28DOI: 10.1016/j.saa.2024.125351
Chun-Pu Mao , Xu-Yang Chen , Jie Han , Ting Jiang , Xiao-Xin Yan , Dong-Lin Hao , Jian-Hua Jin , Biao Yu , Jie-Li Zhou , Kai Wang , Li-Ting Zhang
Lipid metabolic diseases have become an important challenge to global public health. Along with lifestyle changes, the incidence of obesity, diabetes and other metabolic syndromes is on the rise, and the number of patients with fatty liver disease is also increasing. Therefore, it is particularly important to develop effective lipid imaging strategies to monitor and manage fatty liver disease. Herein, based on the essential role of alkaline phosphatase (ALP) in both AS and OB, in vivo imaging of ALP was achieved in two lipid metabolic diseases models with a photoacoustic (PA) probe phosphorylated hemicyanine (P-Hcy). After being triggered by ALP, P-Hcy responded in different modalities including absorbance, fluorescence and, most significantly, PA-reporting. Notably, the PA signal showed the reliable linear correlation to the ALP level within the range of 0–800 U/L. The probe P-Hcy exhibited the advantages including high sensitivity, high selectivity, and steadiness in required biological conditions. The intracellular imaging results ensured that P-Hcy could visualize the ALP level in the foam cells induced from mouse mononuclear macrophages. In the healthy and lipid metabolic diseases models, P-Hcy was able to distinguish well between a lipid metabolic disease model and a healthy mouse model by photoacoustic imaging. By combining the ALP detection with P-Hcy in PA/fluorescence modality and traditional techniques such as blood biochemical testing and immunohistochemically staining, more potential strategy to accurately diagnose lipid metabolic diseases in the pre-clinical trials might be developed in future.
脂质代谢疾病已成为全球公共卫生面临的重要挑战。随着生活方式的改变，肥胖、糖尿病和其他代谢综合征的发病率呈上升趋势，脂肪肝患者的数量也在不断增加。因此，开发有效的脂质成像策略来监测和管理脂肪肝显得尤为重要。本文基于碱性磷酸酶（ALP）在AS和OB中的重要作用，在两种脂质代谢疾病模型中使用光声（PA）探针磷酸化血氰氨酸（P-Hcy）实现了ALP的体内成像。在被 ALP 触发后，P-Hcy 会以不同的方式做出反应，包括吸光度、荧光以及最重要的 PA 报告。值得注意的是，在 0-800 U/L 的范围内，PA 信号与 ALP 水平呈可靠的线性相关。探针 P-Hcy 具有高灵敏度、高选择性和在所需生物条件下的稳定性等优点。细胞内成像结果表明，P-Hcy 可以观察到小鼠单核巨噬细胞诱导的泡沫细胞中的 ALP 水平。在健康和脂质代谢疾病模型中，P-Hcy 能够通过光声成像很好地区分脂质代谢疾病模型和健康小鼠模型。通过将 PA/荧光模式中的 ALP 检测与 P-Hcy 检测以及血液生化检测和免疫组化染色等传统技术相结合，未来可能会开发出更多在临床前试验中准确诊断脂质代谢疾病的潜在策略。
{"title":"In vivo imaging of alkaline phosphatase in lipid metabolic diseases with a photoacoustic probe","authors":"Chun-Pu Mao , Xu-Yang Chen , Jie Han , Ting Jiang , Xiao-Xin Yan , Dong-Lin Hao , Jian-Hua Jin , Biao Yu , Jie-Li Zhou , Kai Wang , Li-Ting Zhang","doi":"10.1016/j.saa.2024.125351","DOIUrl":"10.1016/j.saa.2024.125351","url":null,"abstract":"<div><div>Lipid metabolic diseases have become an important challenge to global public health. Along with lifestyle changes, the incidence of obesity, diabetes and other metabolic syndromes is on the rise, and the number of patients with fatty liver disease is also increasing. Therefore, it is particularly important to develop effective lipid imaging strategies to monitor and manage fatty liver disease. Herein, based on the essential role of alkaline phosphatase (ALP) in both AS and OB, <em>in vivo</em> imaging of ALP was achieved in two lipid metabolic diseases models with a photoacoustic (PA) probe phosphorylated hemicyanine (<strong>P-Hcy</strong>). After being triggered by ALP, <strong>P-Hcy</strong> responded in different modalities including absorbance, fluorescence and, most significantly, PA-reporting. Notably, the PA signal showed the reliable linear correlation to the ALP level within the range of 0–800 U/L. The probe <strong>P-Hcy</strong> exhibited the advantages including high sensitivity, high selectivity, and steadiness in required biological conditions. The intracellular imaging results ensured that <strong>P-Hcy</strong> could visualize the ALP level in the foam cells induced from mouse mononuclear macrophages. In the healthy and lipid metabolic diseases models, P-Hcy was able to distinguish well between a lipid metabolic disease model and a healthy mouse model by photoacoustic imaging. By combining the ALP detection with <strong>P-Hcy</strong> in PA/fluorescence modality and traditional techniques such as blood biochemical testing and immunohistochemically staining, more potential strategy to accurately diagnose lipid metabolic diseases in the pre-clinical trials might be developed in future.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125351"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554106","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 : 2024-10-26DOI: 10.1016/j.saa.2024.125344
Mohamed A. El Hamd , Wael A. Mahdi , Sultan Alshehri , Bandar R. Alsehli , Ahmed A. Abu-hassan
Donepezil (DPZ) is used to treat Alzheimer’s disease by increasing acetylcholine in the brain, necessitating precise analytical methods for its evaluation. This study aims to develop and validate a new turn-off fluorescence sensing method for quantifying DPZ, enhancing its evaluation in pharmaceutical formulations, quality control laboratories, and biological fluids. By leveraging the fluorescence-quenching interplay between DPZ and tetrabromofluorescein, the assay parameters were fine-tuned to enhance the development of an ion-associated complex. The developed method demonstrated a measurement range from 40.0 to 800.0 ng/mL, with detection and quantification limits of 12.6 ng/mL and 38.0 ng/mL, respectively. However, the successful application of the method to commercial DPZ tablets and plasma samples confirmed its effectiveness for both quality control labs and clinical research settings. It ensured accurate content uniformity and high precision, making it ideal for routine DPZ monitoring. In contrast to previous methods, this approach emphasizes environmental sustainability, evaluated using advanced tools like the Eco score scale, AGREE, RGB12, and BAGI. These tools facilitated a thorough assessment of the method’s ecological impact and sustainability, underscoring its advantage over traditional methods in terms of environmental responsibility.
{"title":"Streamlined turn-off fluorescence sensing of Donepezil: Enhancing evaluation in pharmaceutical formulations, quality control labs, and biological fluids at nano levels","authors":"Mohamed A. El Hamd , Wael A. Mahdi , Sultan Alshehri , Bandar R. Alsehli , Ahmed A. Abu-hassan","doi":"10.1016/j.saa.2024.125344","DOIUrl":"10.1016/j.saa.2024.125344","url":null,"abstract":"<div><div>Donepezil (DPZ) is used to treat Alzheimer’s disease by increasing acetylcholine in the brain, necessitating precise analytical methods for its evaluation. This study aims to develop and validate a new turn-off fluorescence sensing method for quantifying DPZ, enhancing its evaluation in pharmaceutical formulations, quality control laboratories, and biological fluids. By leveraging the fluorescence-quenching interplay between DPZ and tetrabromofluorescein, the assay parameters were fine-tuned to enhance the development of an ion-associated complex. The developed method demonstrated a measurement range from 40.0 to 800.0 ng/mL, with detection and quantification limits of 12.6 ng/mL and 38.0 ng/mL, respectively. However, the successful application of the method to commercial DPZ tablets and plasma samples confirmed its effectiveness for both quality control labs and clinical research settings. It ensured accurate content uniformity and high precision, making it ideal for routine DPZ monitoring. In contrast to previous methods, this approach emphasizes environmental sustainability, evaluated using advanced tools like the Eco score scale, AGREE, RGB12, and BAGI. These tools facilitated a thorough assessment of the method’s ecological impact and sustainability, underscoring its advantage over traditional methods in terms of environmental responsibility.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125344"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565154","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 : 2024-10-26DOI: 10.1016/j.saa.2024.125347
Nguyen Nhat Nam , Thi Ngoc Diep Trinh , Hoang Dang Khoa Do , Thang Bach Phan , Kieu The Loan Trinh , Nae Yoon Lee
Luminescence nanomaterials (LNMs) have recently received great attention in biological analysis and sensing owing to their key advances in easy design and functionalization with high photostability, luminescence stability, low autofluorescence, and multiphoton capacity. The number of publications surrounding LNMs for biological applications has grown rapidly. LNMs based on Stokes and anti-Stokes shifts are powerful tools for biological analysis. Especially, unique properties of anti-Stokes luminescence such as upconversion nanoparticles (UCNPs) with an implementation strategy to use longer-wavelength excitation sources such as near-infrared (NIR) light can depth penetrate to biological tissue for bioanalysis and bioimaging. We observed that the LNMs-based metal–organic frameworks (MOFs) have been developed and paid attention to the field of bioimaging and luminescence-based sensors, because of their structural flexibility, and multifunctionality for the encapsulation of luminophores. This article provides an overview of innovative LNMs such as quantum dots (QDs), UCNPs, and LMOFs. A brief summary of recent progress in design strategies and applications of LNMs including pH and temperature sensing in biologically responsive platforms, pathogen detection, molecular diagnosis, bioimaging, photodynamic, and radiation therapy published within the past three years is highlighted. It was found that the integrated nanosystem of lab-on-a-chip (LOC) with nanomaterials was rapidly widespread and erupting in interest after the COVID-19 pandemic. The simple operation and close processes of the integration nanosystem together with the optimized size and low energy and materials consumption of biochips and devices allow their trend study and application to develop portable and intelligent diagnostics tools. The last part of this work is the introduction of the utilization use of LNMs in LOC applications in terms of microfluidics and biodevices.
{"title":"Advances and Opportunities of luminescence Nanomaterial for bioanalysis and diagnostics","authors":"Nguyen Nhat Nam , Thi Ngoc Diep Trinh , Hoang Dang Khoa Do , Thang Bach Phan , Kieu The Loan Trinh , Nae Yoon Lee","doi":"10.1016/j.saa.2024.125347","DOIUrl":"10.1016/j.saa.2024.125347","url":null,"abstract":"<div><div>Luminescence nanomaterials (LNMs) have recently received great attention in biological analysis and sensing owing to their key advances in easy design and functionalization with high photostability, luminescence stability, low autofluorescence, and multiphoton capacity. The number of publications surrounding LNMs for biological applications has grown rapidly. LNMs based on Stokes and anti-Stokes shifts are powerful tools for biological analysis. Especially, unique properties of anti-Stokes luminescence such as upconversion nanoparticles (UCNPs) with an implementation strategy to use longer-wavelength excitation sources such as near-infrared (NIR) light can depth penetrate to biological tissue for bioanalysis and bioimaging. We observed that the LNMs-based metal–organic frameworks (MOFs) have been developed and paid attention to the field of bioimaging and luminescence-based sensors, because of their structural flexibility, and multifunctionality for the encapsulation of luminophores. This article provides an overview of innovative LNMs such as quantum dots (QDs), UCNPs, and LMOFs. A brief summary of recent progress in design strategies and applications of LNMs including pH and temperature sensing in biologically responsive platforms, pathogen detection, molecular diagnosis, bioimaging, photodynamic, and radiation therapy published within the past three years is highlighted. It was found that the integrated nanosystem of lab-on-a-chip (LOC) with nanomaterials was rapidly widespread and erupting in interest after the COVID-19 pandemic. The simple operation and close processes of the integration nanosystem together with the optimized size and low energy and materials consumption of biochips and devices allow their trend study and application to develop portable and intelligent diagnostics tools. The last part of this work is the introduction of the utilization use of LNMs in LOC applications in terms of microfluidics and biodevices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125347"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560629","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号