Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第2页

High fluorescence quantum yield of methionine-doped carbon quantum dots for achieving rapid assay of tetracyclines in foodstuffs

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-27 DOI: 10.1016/j.saa.2024.125498

Yawei Wang, Xinying Xie, Xiaofei Wang, Chaoyi Wang, Ming Gao, Feiyue Qian, Hongbing Qin, Xuedong Wang, Junxia Wang

{"title":"High fluorescence quantum yield of methionine-doped carbon quantum dots for achieving rapid assay of tetracyclines in foodstuffs","authors":"Yawei Wang, Xinying Xie, Xiaofei Wang, Chaoyi Wang, Ming Gao, Feiyue Qian, Hongbing Qin, Xuedong Wang, Junxia Wang","doi":"10.1016/j.saa.2024.125498","DOIUrl":"10.1016/j.saa.2024.125498","url":null,"abstract":"<div><div>The trace-level detection of tetracyclines (TCs) in food products is essential to ensure food safety and public health. Herein, we prepared the methionine-doped carbon quantum dots (Met-CQDs) using citric acid as the precursor. Met-CQDs exhibited a Gaussian unimodal peak centered at 440 nm in the fluorescent excitation spectrum, along with a remarkable greenish-blue emission and a fluorescent quantum yield of 33.5 %. Furthermore, the presence of TC (the quencher) caused a rapid quenching of the fluorescence of Met-CQDs, accompanying with a color transition from light blue to dark bule as TC concentrations increased. The coloring variation was also detected by the images captured by smartphones and RGB analysis software, facilitating portable detection of TC utilizing Met-CQDs as a fluoroprobe. The findings indicate that the Met-CQDs based fluoroprobe exhibits high selectivity, rapid response (only ∼1 min) according to an “ON-OFF” sensing model. This fluorescence sensing method gave a low detection limit (LOD) of 0.032 μM and excellent linearity for TC in the concentration range of 0.1–500 μM. Also, the smartphone-based fluorescence-visualizing approach displayed good linearity with a LOD of 0.33 μM. The interactions between this fluoroprobe and TC occurred by virtue of both inner filter effect (IFE) and static-quenching principle. The average recovery for TC in the milk, honey, and tap water samples was determined to be 98.46 ± 1.71 % by a fluorometric method. Overall, both fluorometric and RGB approaches demonstrate strong correlation with conventional LC-MS/MS, and thus the as-fabricated Met-CQDs are promising for the preliminary screening of TCs’ residues in food products.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"329 ","pages":"Article 125498"},"PeriodicalIF":4.3,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743911","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Terahertz spectroscopy detection of L-lysine hydrate dehydration process

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-27 DOI: 10.1016/j.saa.2024.125502

Xiaohan Xia, Liuxing Lin, Lvzhu Cheng, Xianglong Li, Bin Yang

{"title":"Terahertz spectroscopy detection of L-lysine hydrate dehydration process","authors":"Xiaohan Xia, Liuxing Lin, Lvzhu Cheng, Xianglong Li, Bin Yang","doi":"10.1016/j.saa.2024.125502","DOIUrl":"10.1016/j.saa.2024.125502","url":null,"abstract":"<div><div>L-lysine (Lys), an essential amino acid for humans and mammals, must be obtained from food. It is highly soluble in water and can form L-lysine hydrate (Lys·H<sub>2</sub>O) under certain conditions, negatively affecting food quality. As temperature increases, Lys·H<sub>2</sub>O can dehydrate to become Lys. This study employs terahertz time-domain spectroscopy, infrared spectroscopy, and X-ray diffraction to characterize Lys and Lys·H<sub>2</sub>O, analyzing the detection capabilities of different spectral methods. In addition, Density Functional Theory (DFT) simulations were used to verify the experimental results. Thermogravimetric analysis (TG) was employed to study the dehydration process of Lys·H<sub>2</sub>O with increasing temperature. The experimental results indicate that the dehydration process involves the removal of both free water and crystal water, completing at approximately 100 °C. Terahertz time-domain spectroscopy provides detailed characterization of this process. The relationship between characteristic peak absorption intensity and temperature during dehydration is successfully analyzed through Boltzmann fitting and first-order derivative analysis. This study effectively monitors the transition of Lys·H<sub>2</sub>O to anhydrate, offering a novel method for the quantitative analysis of the hydrate dehydration process.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"329 ","pages":"Article 125502"},"PeriodicalIF":4.3,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dual-emission Si dots-based sensing array for identification of metal ions

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-27 DOI: 10.1016/j.saa.2024.125500

Guobin Mao , Yuan Zeng , Guangmiao Ding , Chunmin Qiu , Junbiao Dai , Yanhui Wan , Yingxin Ma

{"title":"Dual-emission Si dots-based sensing array for identification of metal ions","authors":"Guobin Mao , Yuan Zeng , Guangmiao Ding , Chunmin Qiu , Junbiao Dai , Yanhui Wan , Yingxin Ma","doi":"10.1016/j.saa.2024.125500","DOIUrl":"10.1016/j.saa.2024.125500","url":null,"abstract":"<div><div>Achieving rapid recognition and sensitive detection of multiple heavy metal ions simultaneously is of great significance for the monitoring of public health and environment. Herein, a fluorescence sensing array was constructed using Si dots with two emission centers for efficient discrimination of seven metal ions. Each metal ion had different binding capacities with –OH/–NH<sub>2</sub> groups present on the surface of Si dots and thereby resulting in different changes in fluorescence intensity of the two emission peaks. The changes in fluorescence signals were transformed into unique “fingerprints” and “Euclidean distances” through linear discriminant analysis and hierarchical cluster analysis. The constructed sensing array provided multi-dimensional information to distinguish seven metal ions through a single material and a signal mode and show good linearity for individual metal ion and good performance in the discrimination of metal mixtures, effectively reducing the cost and response time and simplifying the experimental process. This system achieved accurate discrimination of metal ions in actual water samples and has broad application prospects in environmental monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"329 ","pages":"Article 125500"},"PeriodicalIF":4.3,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Substituted thiourea incorporated rhodamine-based chemosensors for selective detection of aluminium ions

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-26 DOI: 10.1016/j.saa.2024.125494

Sudhanshu Shekhar Sahoo , Kanhu Charan Behera , Bamaprasad Bag

{"title":"Substituted thiourea incorporated rhodamine-based chemosensors for selective detection of aluminium ions","authors":"Sudhanshu Shekhar Sahoo , Kanhu Charan Behera , Bamaprasad Bag","doi":"10.1016/j.saa.2024.125494","DOIUrl":"10.1016/j.saa.2024.125494","url":null,"abstract":"<div><div>Various metal ions’ contemporary utility, biological essence and environmental impact have stimulated their selective and sensitive detection, particularly when present in traces. In this context, methodological explorations relying on structural and functional modulations of prime components and interactive parameters have been pivotal in developing chemosensors for selective detection of such metal ionic inputs. In this investigation, three thiourea-incorporated rhodamine B derivatives varying in their substituent modified covalent architectures were synthesized, and their photophysical signalling responses were monitored in the presence of different metal ions. The dual mode outputs, colourimetric and fluorescence signals, had displayed significant changes in the selective presence of Al<sup>3+</sup> ions attributable to the complexation-induced ring-opening of Rhodamine derivatives. In contrast, other metal ions failed to generate such colour and spectral changes in an aqueous-ethanolic medium. Therefore, these probes would be manifested as a colourimetric and fluorescent output-based chemosensor for selective detection of Al<sup>3+</sup> ions with low detection limits (in nM region), higher association constants (∼10<sup>7</sup> M<sup>−1</sup>) inferring to a higher degree of probe-metal ion interactions, efficient response time of Rhodamine spiro-ring opening and counter anion driven reversibility in photophysical signals. Despite the retention of selectivity towards Al<sup>3+</sup> ion, the parametric signalling variation in these probes was attributed to their stereo-electronic environment of probe-metal ion interaction, which was substantially influenced by the nature of the substituent attached. The paper strip-based investigation endorsed the utility of these probes as potential molecular systems for the selective detection Al<sup>3+</sup> ions in the presence of various metal ions.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"328 ","pages":"Article 125494"},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Novel NIR fluorescent probe based on BODIPY for diagnosis and treatment evaluation of alcoholic liver disease via visualizing HClO fluctuation

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-26 DOI: 10.1016/j.saa.2024.125497

Xiaoteng Ma , Ruiqi Han , Jiamin Wang , Bo Zhang , Minghao Ruan , Weili Zhao , Jian Zhang

{"title":"Novel NIR fluorescent probe based on BODIPY for diagnosis and treatment evaluation of alcoholic liver disease via visualizing HClO fluctuation","authors":"Xiaoteng Ma , Ruiqi Han , Jiamin Wang , Bo Zhang , Minghao Ruan , Weili Zhao , Jian Zhang","doi":"10.1016/j.saa.2024.125497","DOIUrl":"10.1016/j.saa.2024.125497","url":null,"abstract":"<div><div>Alcoholic liver disease (ALD) is gradually becoming common due to the increasing number of drinkers worldwide, which is a serious threat to human physical and mental health. In the process of ALD, it is often accompanied by the occurrence of inflammation, which induce high expression of reactive oxygen species including HClO. In this work, we successfully fabricated a NIR fluorescent probe <strong>BDP-ENE-Fur-HClO</strong> for real-time imaging alcoholic liver disease via tracing HClO. The probe displayed good sensitivity and specificity, rapid recognition speed and NIR emitting (700 nm) for detection of HClO in vitro. Based on the remarkable performances, probe was capable of tracing endogenous/exogenous HClO in living cells without interference from other ROS as well as in ALD cell model. Additionally, probe could monitor the exogenous HClO in normal mice and high expression of HClO in the peritonitis mice, that accomplishing the diagnosis of inflammation. What’s more, one simulated hazardous drinking ALD mice model and simulated excessive drinking (a type of alcohol use disorder) ALD mice model were developed, probe could image the alcoholic liver injury of mice by monitoring the HClO fluctuation in ALD mice, which affording a valid instrument for the diagnosis of ALD. Ultimately, after hepatoprotective drug administrating to the models, probe could triumphantly evaluate the treatment effect of drug on ALD.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"328 ","pages":"Article 125497"},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational detangling chalcogen elements substitutions associated ESDPT mechanism for oxazolinyl-substituted hydroxyfluorene derivatives 恶唑啉基取代的羟基芴衍生物与 ESDPT 机制相关的计算消解查耳酮元素取代作用

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-26 DOI: 10.1016/j.saa.2024.125493

Jiahe Chen , Jinfeng Zhao

{"title":"Computational detangling chalcogen elements substitutions associated ESDPT mechanism for oxazolinyl-substituted hydroxyfluorene derivatives","authors":"Jiahe Chen , Jinfeng Zhao","doi":"10.1016/j.saa.2024.125493","DOIUrl":"10.1016/j.saa.2024.125493","url":null,"abstract":"<div><div>In view of the distinguished photochemical and photobiological characteristics of oxazolinyl-substituted hydroxyfluorene and its derivatives, herein, we mainly focus on probing into excited state behaviors of the novel 9,9-dimethyl-3,6-dihydroxy-2,7-bis(4,5-dihydro-4,4-dimethyl-2-oxazolyl) fluorene (Oxa-OH) derivatives. In light of the significant effects resulting from substituting oxygen elements, three Oxa-OH derivatives (i.e., Oxa-OO, Oxa-SS and Oxa-SeSe fluorophores) are considered in this work. For these three different fluorophores, we detangle the effects of atomic electronegativity and charge recombination related to oxygen elements in excited state double proton transfer (ESDPT) processes. Because of the low potential energy barriers, we confirm the ESDPT happens by the sequential type. Based on heterosubstituted Oxa-OS and Oxa-OSe compounds, we further verify the chalcogen atomic-electronegativity-regulated stepwise ESDPT mechanism. We sincerely wish our work could provide a theoretical reference for proving this novel mechanism of ESDPT experimentally.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"328 ","pages":"Article 125493"},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design and synthesis of phenothiazine-based D–A molecules with ICT characteristics as efficient fluorescent probes for detecting hypochlorite in water

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-26 DOI: 10.1016/j.saa.2024.125491

Jing Xu , Qinye Tian , Qirui Chu , Yu Zhang , Mengqi Zou , Hongbo Zhao , Ying Liu , Wenyi Chu

{"title":"Design and synthesis of phenothiazine-based D–A molecules with ICT characteristics as efficient fluorescent probes for detecting hypochlorite in water","authors":"Jing Xu , Qinye Tian , Qirui Chu , Yu Zhang , Mengqi Zou , Hongbo Zhao , Ying Liu , Wenyi Chu","doi":"10.1016/j.saa.2024.125491","DOIUrl":"10.1016/j.saa.2024.125491","url":null,"abstract":"<div><div>Phenylthiazide compounds are frequently utilized to construct electron donor–acceptor (D–A) dyes, exhibiting excellent fluorescence and colorimetric analysis performance due to their electron-rich properties. Three D-A type compounds <strong>5a–c</strong>, featuring intramolecular charge transfer (ICT) characteristics, were designed and synthesized using phenothiazine as the donor and various aryl-substituted imidazoles as acceptors for the detection of hypochlorite. Additionally, the ICT properties of the compounds can be fine-tuned by introducing various substituents to achieve a more sensitive optical response to HClO/ClO<sup>−</sup>. Among these, compound <strong>5c</strong>, which contains the electron-withdrawing group –CN, demonstrated high sensitivity (3.5 nM), high selectivity, and a rapid response to HClO/ClO<sup>−</sup>. Experimental results indicated that the strategy based on structural tuning presents a promising approach for optimizing fluorescent probes. To broaden practical applications, compound <strong>5c</strong> was fabricated into paper test strips and thin-layer chromatography (TLC) plates for on-site analysis and detection of HClO/ClO<sup>−</sup>. The compound was capable of detecting HClO/ClO<sup>−</sup> not only in actual water samples but also in complex environmental water samples, thereby providing a convenient tool for real-time HClO/ClO<sup>−</sup> detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"328 ","pages":"Article 125491"},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Formation of dimer and higher aggregates of methylene blue in alcohol

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-26 DOI: 10.1016/j.saa.2024.125490

Dhanjit Medhi, Simanta Hazarika

{"title":"Formation of dimer and higher aggregates of methylene blue in alcohol","authors":"Dhanjit Medhi, Simanta Hazarika","doi":"10.1016/j.saa.2024.125490","DOIUrl":"10.1016/j.saa.2024.125490","url":null,"abstract":"<div><div>This study investigates MB aggregation in propanol, ethanol, butanol, and methanol using UV–Visible, steady-state, and time-resolved fluorescence spectroscopy at room temperature. This work reveals the presence of monomers, dimers, and higher aggregates across various concentrations, affecting both the absorption spectra and fluorescence intensity. Characteristic peaks for monomeric, dimeric, and higher aggregates of MB are identified, with shifts in emission peak intensity and lifetime as a function of concentration, solvent polarity, and viscosity. A strong correlation between fluorescence lifetime and solvent properties, such as dielectric constant and viscosity, suggests that solvent polarity and viscosity significantly influence the stabilization of excited states and the deactivation dynamics of methylene blue. The critical concentration for MB aggregation is identified for each solvent and is found to be higher in solvents with a greater dielectric constant, likely due to Van der Waals forces dominating over Coulombic interactions in the aggregation process. The findings indicate that MB aggregation in alcohols differs from that in aqueous solutions, underscoring the importance of the solvent environment in MB’s aggregation and fluorescence behavior, with implications for optimizing its use in laser and photomedicine applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"329 ","pages":"Article 125490"},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A new difunctional nanopolypropylene surface molecularly imprinted polyacrylamide catalytic probe for determination of trace sulfadiazine with resonance Rayleigh scattering technique

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-26 DOI: 10.1016/j.saa.2024.125487

Li Lin, Aihui Liang, Guiqing Wen, Zhiliang Jiang

{"title":"A new difunctional nanopolypropylene surface molecularly imprinted polyacrylamide catalytic probe for determination of trace sulfadiazine with resonance Rayleigh scattering technique","authors":"Li Lin, Aihui Liang, Guiqing Wen, Zhiliang Jiang","doi":"10.1016/j.saa.2024.125487","DOIUrl":"10.1016/j.saa.2024.125487","url":null,"abstract":"<div><div>A new nanopolypropylene (PP) surface molecularly imprinted polyacrylamide (PP@MIP) probe was synthesized facilely for the Resonance Rayleigh Scattering (RRS) determination of trace sulfadiazine (SDZ), using PP as nanosubstrate, SDZ as template molecule, and the acrylamide as functional monomer. The catalytic effect of PP@MIP on the reduction of HAuCl<sub>4</sub> by hydrazine hydrate to form AuNP, a nano-indicated reaction, was investigated. The generated AuNPs had a strong RRS effect, and the addition of SDZ resulted in the selective formation of PP@MIP-SDZ complex, which further promoted the generation of AuNP and increased the RRS signal. Therefore, there was developed a novel RRS assay platform for rapid, selective and sensitive detection of SDZ with a linearity range of 0.0125–0.150 nmol/L and limit of detection of 0.004 nmol/L. The recoveries were in the range of 93.3–109.9 % with the relative standard deviations (RSDs) in the range of 2.55–9.14 % in the real sample analysis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"328 ","pages":"Article 125487"},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rapid diagnosis and severity scale of post-COVID condition using advanced spectroscopy

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-11-24 DOI: 10.1016/j.saa.2024.125474

Paula Antelo-Riveiro , Manuel Vázquez , María Jesús Domínguez-Santalla , Emilio Rodríguez-Ruiz , Ángel Piñeiro , Rebeca Garcia-Fandino

{"title":"Rapid diagnosis and severity scale of post-COVID condition using advanced spectroscopy","authors":"Paula Antelo-Riveiro , Manuel Vázquez , María Jesús Domínguez-Santalla , Emilio Rodríguez-Ruiz , Ángel Piñeiro , Rebeca Garcia-Fandino","doi":"10.1016/j.saa.2024.125474","DOIUrl":"10.1016/j.saa.2024.125474","url":null,"abstract":"<div><div>The COVID-19 pandemic has resulted in a persistent health challenge known as Post-COVID Condition (PCC), characterized by symptoms lasting at least three months after the initial SARS-CoV-2 infection and potentially persisting for several years. While studies on PCC using lipidomics and proteomics have been conducted, these methods are costly and time-consuming. The comprehensive analysis of UV–VIS–NIR–MIR spectroscopy is explored here as an alternative for the rapid and cheap diagnosis and quantification of the severity of PCC. Blood samples from 65 PCC patients, previously analyzed in lipidomic and proteomic studies, along with samples from 65 new patients, were examined to develop a model that quantifies the severity of PCC based solely on spectrophotometric data. Significant spectral variability was observed in the UV–VIS region, particularly between 297 and 600 nm, correlating strongly with patient symptoms. Unsupervised clustering algorithms in this spectral region effectively differentiated between asymptomatic and symptomatic patients, achieving a Jaccard similarity score of 0.667 when compared with clinical symptom classifications. Comparative analysis with proteomic and lipidomic studies indicated that UV–VIS spectroscopy captures clinically relevant biochemical information. The results of the model developed in this work to quantify the severity of PCC demonstrated robustness with new patient data, underscoring the method’s potential as a rapid, non-invasive, and cost-effective diagnostic tool. This study highlights the strengths of spectroscopic techniques, suggesting their suitability for widespread clinical application in diagnosing and monitoring PCC, and emphasizes the need for further refinement and integration of these methods into healthcare practice, particularly for their potential implementation in portable devices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"328 ","pages":"Article 125474"},"PeriodicalIF":4.3,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744151","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}

引用次数: 0