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

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A novel SERRS approach for the highly sensitive detection of bilirubin levels in urine
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-04 DOI: 10.1016/j.saa.2025.125993
Bao-Ying Wen , Jing-Wen Zhou , Wen-Xiang Jiang , Yue-Jiao Zhang , Jian-Feng Li
{"title":"A novel SERRS approach for the highly sensitive detection of bilirubin levels in urine","authors":"Bao-Ying Wen ,&nbsp;Jing-Wen Zhou ,&nbsp;Wen-Xiang Jiang ,&nbsp;Yue-Jiao Zhang ,&nbsp;Jian-Feng Li","doi":"10.1016/j.saa.2025.125993","DOIUrl":"10.1016/j.saa.2025.125993","url":null,"abstract":"<div><div>Bilirubin, as a major component of human bile and a byproduct of red blood cell metabolism, plays an essential role in diagnosing jaundice and assessing liver function. Surface-enhanced resonance Raman spectroscopy (SERRS) is a highly sensitive detection technique that emerged from the synergy of resonance Raman spectroscopy and surface-enhanced Raman spectroscopy (SERS). This technology not only provides molecular fingerprint information but also offers rapid detection, interference resistance, and high selectivity, making it particularly suitable for specific biological system detection. Herein, we have developed an innovative SERRS technique for efficiently measuring bilirubin levels in urine. This method involves precisely adjusting the pH of sodium nitrite to 1, oxidizing bilirubin to biliverdin. Subsequently, a portable Raman spectrometer with an excitation wavelength of 785 nm is used to emit its resonance Raman signal, achieving high-sensitivity and selective rapid detection. Through this approach, we have achieved the quantification of a wide linear dynamic range spanning from 860 nmol/L to 34.2 μmol/L, characterized by an excellent correlation coefficient of 0.99 and a remarkably low detection limit of 860 pmol/L, which is significantly below that of traditional detection methods. Moreover, in the analysis of real samples, minimal pre-treatment is required to achieve high sensitivity and expedited detection. The entire procedure is completed in merely 1 min, with recovery rates falling between 80 % and 100 %. This approach paves the way for the specific and rapid detection of biomarkers using Raman spectroscopy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125993"},"PeriodicalIF":4.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562782","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
Fe(III)-quenched cysteine-capped copper nanoclusters as a selective fluorescence turn-on sensor for valine: A potential cancer biomarker candidate
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-03 DOI: 10.1016/j.saa.2025.125981
Geneva Indongo , Susan Varghese , Ali Ibrahim Shkhair , Merin K. Abraham , Greeshma Rajeevan , Arathy B. Kala , Anju S. Madanan , Sony George
{"title":"Fe(III)-quenched cysteine-capped copper nanoclusters as a selective fluorescence turn-on sensor for valine: A potential cancer biomarker candidate","authors":"Geneva Indongo ,&nbsp;Susan Varghese ,&nbsp;Ali Ibrahim Shkhair ,&nbsp;Merin K. Abraham ,&nbsp;Greeshma Rajeevan ,&nbsp;Arathy B. Kala ,&nbsp;Anju S. Madanan ,&nbsp;Sony George","doi":"10.1016/j.saa.2025.125981","DOIUrl":"10.1016/j.saa.2025.125981","url":null,"abstract":"<div><div>This study introduces a fluorescence turn-on sensor for the selective detection of valine, an amino acid increasingly recognized as a potential biomarker in cancer diagnostics, using iron(III) (Fe<sup>3+</sup>) quenched L-cysteine capped copper nanoclusters (L-cys@CuNCs) based on the paramagnetic quenching mechanism of Fe<sup>3+</sup>. The L-cys@CuNCs, synthesized through a one-pot hydrothermal method, exhibit stable green fluorescence, high photostability and a detection limit of 3.00 µM for valine. Restoration of fluorescence upon interaction with valine enables a highly sensitive detection, with strong selectivity against other amino acids and ions. This specificity makes the sensor particularly promising for screening valine in biological samples, supporting its potential as a non-invasive cancer biomarker. To enhance practicality, a paper-based assay was developed, demonstrating its adaptability to point of care formats. Additionally, testing in human saliva and urine samples validated the probe’s utility in real biological conditions, underscoring its potential in non-invasive cancer diagnostics. This biosensing platform offers a rapid, accessible tool for valine detection, contributing to early cancer detection and patient screening in clinical and resource limited settings.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125981"},"PeriodicalIF":4.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562857","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
An adaptive stacking generalization integrated with Raman spectroscopy feature enhancement algorithm for fine glioma grading identification
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-03 DOI: 10.1016/j.saa.2025.125980
Qingbo Li , Shufan Chen , Jianwen Wang , Yinyan Wang , Yan Zhou , Zeya Yan , Hongbo Bao , Lipu Zhou
{"title":"An adaptive stacking generalization integrated with Raman spectroscopy feature enhancement algorithm for fine glioma grading identification","authors":"Qingbo Li ,&nbsp;Shufan Chen ,&nbsp;Jianwen Wang ,&nbsp;Yinyan Wang ,&nbsp;Yan Zhou ,&nbsp;Zeya Yan ,&nbsp;Hongbo Bao ,&nbsp;Lipu Zhou","doi":"10.1016/j.saa.2025.125980","DOIUrl":"10.1016/j.saa.2025.125980","url":null,"abstract":"<div><div>For different grades of brain gliomas, it is crucial for clinicians to rapidly and accurately develop personalized treatment strategies intraoperatively to improve surgical outcomes and enhance the quality of life for patients. Raman fiber miniature spectroscopy detection can provide detailed information about the properties of biomolecules. This technique offers several advantages, including non-invasiveness, real-time detection, intelligence, high precision, and the potential for early diagnosis. Therefore, it facilitates the development of portable, low-cost, and non-invasive in situ and in vivo tumor grading devices. However, distinguishing between low-grade and high-grade gliomas is challenging due to minimal grade differences. The low signal-to-noise ratio inherent to Raman fiber miniature spectrometers also result in subtle spectral features. These factors pose significant difficulties for conventional recognition algorithms. To address this issue, an innovative fine target recognition algorithm based on adaptive stacking generalization integrated with Raman spectroscopy feature enhancement (ASG-RSFE) is proposed in this paper. Unlike traditional methods that directly utilize Raman spectral data for modeling, this paper proposes a Raman characteristic peak ratio approach for feature enhancement. This method effectively amplifies subtle biomolecular changes induced by glioma lesions in the brain. Additionally, this study introduces the butterfly optimization algorithm (BOA) to enhance the stacking ensemble strategy. By leveraging the strengths of multiple algorithms, BOA dynamically iterates sample weights, thereby amplifying the influence of samples with significant features on the model and improving its capability to capture key pathological characteristics. Following several rounds of parallel experiments, the model proposed in this study demonstrates an accuracy exceeding 80% for normal brain tissue, low-grade gliomas, and high-grade gliomas. This performance reflects a remarkable improvement in accuracy and generalization compared to conventional algorithms. This algorithm holds significant potential for developing portable intraoperative tumor grading instruments, enabling clinicians to formulate more accurate and personalized surgical plans.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125980"},"PeriodicalIF":4.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562781","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 novel amplification strategy based on target-induced multicomponent nuclease-mediated catalytic hairpin assembly for fluorescent DNA sensor
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-02 DOI: 10.1016/j.saa.2025.125979
Hongyan Xu , Chengui Xiao , Fengjuan Zhao , Zhiguang Suo , Yong Liu , Min Wei , Baohui Jin
{"title":"A novel amplification strategy based on target-induced multicomponent nuclease-mediated catalytic hairpin assembly for fluorescent DNA sensor","authors":"Hongyan Xu ,&nbsp;Chengui Xiao ,&nbsp;Fengjuan Zhao ,&nbsp;Zhiguang Suo ,&nbsp;Yong Liu ,&nbsp;Min Wei ,&nbsp;Baohui Jin","doi":"10.1016/j.saa.2025.125979","DOIUrl":"10.1016/j.saa.2025.125979","url":null,"abstract":"<div><div>Ochratoxin A (OTA) is a highly hazardous mycotoxin widely found in food ingredients and processed products. In response to the demand for food safety, there is an urgent need to establish a highly sensitive, reliable, and cost-effective method for the detection of OTA. In this study, a simple, enzyme-free, sensitive cascade amplification fluorescent strategy was developed to detect OTA based on a magnetic separation system-assisted, multicomponent nuclease (MNAzyme) and its induced catalytic hairpin assembly (CHA). The formation of a stable active MNAzyme was induced by the presence of the target, and the MNAzyme specifically cleaved multiple hairpin H1 to produce sDNA fragments. The sDNA could initiate the mismatched CHA cycle, leading to the production of a large number of H2-H3 complexes, with carboxyfluorescein (FAM) moving away from the quench group (BHQ1), and the fluorescent signal being significantly amplified. The constructed fluorescent aptasensor has a good linear range (0.5–100 ng/mL) and detection limit (0.45 ng/mL). The developed sensor was successfully applied to detect OTA in corn flour and black tea samples.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125979"},"PeriodicalIF":4.3,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562779","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
An organic emitter with enhanced fluorescence modulation, high emission efficiency, multicolor tunability in solution and solid states, and dual-channel sensing for selective cyanide detection
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-01 DOI: 10.1016/j.saa.2025.125922
Ramalingam Manivannan, Sumit Kumar Patra, Palanisamy Jayasudha, Young-A Son
{"title":"An organic emitter with enhanced fluorescence modulation, high emission efficiency, multicolor tunability in solution and solid states, and dual-channel sensing for selective cyanide detection","authors":"Ramalingam Manivannan,&nbsp;Sumit Kumar Patra,&nbsp;Palanisamy Jayasudha,&nbsp;Young-A Son","doi":"10.1016/j.saa.2025.125922","DOIUrl":"10.1016/j.saa.2025.125922","url":null,"abstract":"<div><div>For many industrial application, there arise a demand for multistate with multicolor emissive materials due to its substantial applications than fluorophore shows emission in single state. Therefore, in this work donor–acceptor–donor′ (D–A–D′) based three organic emitters (<strong>DSE1-DSE3</strong>) were synthesized. A substituted phenyl ring and cyano vinyl unit are used to manage molecular geometry and steric hindrance to reduce the gap between AIE and ACQ, resulting in an improved dual-state emission. Solid state emission maxima for all chemicals were red shifted compared to solution state. Additionally, quantum yields and excited state fluorescence lifetime were higher in the solid state. Because of their donor–acceptor pattern, all of the dyes show positive solvatochromism. As the solvent polarity increases, the emission maxima of <strong>DSE1-DSE3</strong> redshift gradually. These emitter probe <strong>DSE1-DSE3</strong> showed redshift in aggregation emission (ACRE) in water which is considered to be a poor solvent, this is supported by DLS and SEM analysis. Meanwhile, the compound <strong>DSE1-DSE3</strong> can detect cyanide ion selectivity over other competing anions via the absorbance and fluorescence channels. Under the effect of electron accepting cyano groups, the vinyl C = C bond was easily reacted by nucleophilic CN<sup>−</sup> which disturb the conjugated bridge of the compounds and prevented the ICT process between the donor and acceptor. The addition of cyanide ions to the compounds <strong>DSE1-DSE3</strong> resulted in a significant red shift in absorbance and a total quenching of fluorescence intensity. For real life application, the probe successfully detects cyanide ion in various water samples. Besides, the developed <strong>DSE3</strong>-encapsulated polysulfone (PSF) capsule kit effectively sense cyanide ion in water.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125922"},"PeriodicalIF":4.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548323","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
Fourier transformed near-infrared combined with chemometric analysis: Sustainable quantification of natural laxatives in Cassia plants
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-28 DOI: 10.1016/j.saa.2025.125967
Haroon Elrasheid Tahir , Sulafa B.H. Hashim , Muhammad Arslan , Gustav Komla Mahunu , Hamza A.M Abaker , Mohammad Rezaul Islam Shishir , Zhai Xiaodong , Naymul Karim , Gobinath Marappan , Abdalbasit Adam Mariod , Kaiyi Zheng , Hesham R. El-Seedi , Zou Xiaobo
{"title":"Fourier transformed near-infrared combined with chemometric analysis: Sustainable quantification of natural laxatives in Cassia plants","authors":"Haroon Elrasheid Tahir ,&nbsp;Sulafa B.H. Hashim ,&nbsp;Muhammad Arslan ,&nbsp;Gustav Komla Mahunu ,&nbsp;Hamza A.M Abaker ,&nbsp;Mohammad Rezaul Islam Shishir ,&nbsp;Zhai Xiaodong ,&nbsp;Naymul Karim ,&nbsp;Gobinath Marappan ,&nbsp;Abdalbasit Adam Mariod ,&nbsp;Kaiyi Zheng ,&nbsp;Hesham R. El-Seedi ,&nbsp;Zou Xiaobo","doi":"10.1016/j.saa.2025.125967","DOIUrl":"10.1016/j.saa.2025.125967","url":null,"abstract":"<div><div>FT-NIR and chemometrics are vital analytical tools for medicinal plant quality control. This study aimed to establish a rapid technique for quantifying sennoside A and B in Cassia plants (i.e<em>.</em>, leaves, pods, and flowers) using Fourier Transformed Near-infrared Spectroscopy (FT-NIR). The calibration models were established by partial least squares (PLS), GA-PLS (Genetic Algorithm PLS), Bi-PLS (Backward Interval PLS), and Si-PLS (Synergy Interval PLS). Sennosides contents in Cassia were quantified using high-performance liquid chromatography. The outcomes indicated that GA-PLS and Si-PLS had the highest correlation coefficient of prediction (R<sup>2</sup><sub>p</sub>) and lowest root-mean-square error of prediction (RMSEP). Then, the best prediction ability was achieved by Si-PLS (SA: R<sup>2</sup><sub>p</sub> = 0.9732, RMSEP = 0.9720, 4400.761–4597.464 cm<sup>−1</sup>, 5203.003–5399.707 cm<sup>−1,</sup> and 5804.685–6001.388 cm<sup>−1</sup>; SB: R<sup>2</sup><sub>p</sub> = 0.9924, RMSEP = 0.1220, 4547.3224–5091.152 cm<sup>−1</sup>, 5642.693–6186.521 cm<sup>−1</sup> and 7285.747–7825.718 cm<sup>−1</sup>. The external validation of Si-PLS showed excellent results (R<sup>2</sup><sub>p</sub> &gt; 0.95), offering valuable theoretical guidance for developing an intelligent system to evaluate the quality of Cassia species in real-time.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125967"},"PeriodicalIF":4.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534100","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
Biophysical insights into sodium lauroyl sarcosine induced amyloid fibrillation of human serum albumin
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-28 DOI: 10.1016/j.saa.2025.125976
Ajamaluddin Malik , Javed Masood Khan , Md Tabish Rehman , Abdulaziz Alamri , Mohammad Amir , Prerna Sharma , Mohamed FAlAjmi , Sadaf Fatima
{"title":"Biophysical insights into sodium lauroyl sarcosine induced amyloid fibrillation of human serum albumin","authors":"Ajamaluddin Malik ,&nbsp;Javed Masood Khan ,&nbsp;Md Tabish Rehman ,&nbsp;Abdulaziz Alamri ,&nbsp;Mohammad Amir ,&nbsp;Prerna Sharma ,&nbsp;Mohamed FAlAjmi ,&nbsp;Sadaf Fatima","doi":"10.1016/j.saa.2025.125976","DOIUrl":"10.1016/j.saa.2025.125976","url":null,"abstract":"<div><div>Sodium lauroyl sarcosinate (SLS), an anionic surfactant is known to solubilize recombinant proteins during purification processes. Though SLS has been shown to induce amyloid fibrillation in proteins, the specific role of SLS in amyloid formation remains less understood. Despite its well-established use in protein solubilization, further research is needed to clarify its potential influence on amyloid fibrillation pathways. In this context, we studied the effects of SLS on Human serum albumin (HSA) using a variety of biophysical techniques, including turbidity, right-angle Light Scattering (RLS) kinetics, Thioflavin T (ThT) binding, intrinsic fluorescence, far-UV circular dichroism (CD) and transmission electron microscopy (TEM). Turbidity measurements showed that SLS below 0.3 mM did not induce aggregation. However, when the concentration exceeded 0.3 mM, HSA aggregation was observed. The RLS kinetics data suggested the SLS-induced aggregation to be very fast. ThT fluorescence, far-UV CD, and TEM data indicated that SLS-induced HSA aggregates exhibit amyloid-like characteristics as evidenced by the high ThT fluorescence signals in the aggregated samples and the transformation of HSA’s α-helical structure into mixed β-sheet structures. Molecular docking analysis complements <em>in vitro</em> results in that electrostatic and hydrophobic interactions between HSA and SLS at an acidic pH are involved, which may trigger the aggregation of the protein. These biophysical data suggested that while SLS is commonly used for protein solubilization, it also has a potential characteristic to promote amyloid fibrillation in protein under certain conditions, warranting further investigation into its role in amyloid fibrillation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125976"},"PeriodicalIF":4.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548322","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
Leveraging infrared spectroscopy for cocoa content prediction: A dual approach with Kohonen neural network and multivariate modeling
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-28 DOI: 10.1016/j.saa.2025.125975
Clara Mariana Gonçalves Lima , Paula Giarolla Silveira , Renata Ferreira Santana , Eugénio da Piedade Edmundo Sitoe , Renata Cristina Ferreira Bonomo , Henrique Douglas Melo Coutinho , Jolanta Wawrzyniak , Virgílio de Carvalho dos Anjos , Maria José Valenzuela Bell , José Luís Contado , Gökhan Zengin , Roney Alves da Rocha
{"title":"Leveraging infrared spectroscopy for cocoa content prediction: A dual approach with Kohonen neural network and multivariate modeling","authors":"Clara Mariana Gonçalves Lima ,&nbsp;Paula Giarolla Silveira ,&nbsp;Renata Ferreira Santana ,&nbsp;Eugénio da Piedade Edmundo Sitoe ,&nbsp;Renata Cristina Ferreira Bonomo ,&nbsp;Henrique Douglas Melo Coutinho ,&nbsp;Jolanta Wawrzyniak ,&nbsp;Virgílio de Carvalho dos Anjos ,&nbsp;Maria José Valenzuela Bell ,&nbsp;José Luís Contado ,&nbsp;Gökhan Zengin ,&nbsp;Roney Alves da Rocha","doi":"10.1016/j.saa.2025.125975","DOIUrl":"10.1016/j.saa.2025.125975","url":null,"abstract":"<div><div>People of all ages enjoy chocolate, and its popularity is attributed to its pleasant taste and aroma, as well as its associated health benefits. Produced through both artisanal and industrial processes, which involve harvesting, selecting, fermenting, roasting and grinding cocoa beans, chocolate has a diverse chemical composition. It contains stimulants for the central nervous system, including caffeine and theobromine, and antioxidants and flavonoids, some of which are associated with promoting cardiovascular health, circulatory function, alertness, and attention. This study aimed to use NIR spectroscopy to determine whether this technique can effectively quantify the percentage of cocoa present in commercial chocolates. In the exploratory analysis of the NIR spectra, conducted in the range of 900–1600 nm, it was observed that the cocoa percentage in the samples correlated most strongly with chemical groups exhibiting absorbance in the range of 900–1400 nm. Principal Component Analysis (PCA) exhibited good discriminatory ability between samples with different cocoa percentages. Kohonen neural networks have also been proven effective in processing high-dimensional nonlinear data and complementing PCA analysis in pattern recognition. Additionally, Principal Component Regression (PCR) was performed to evaluate the predictive capability of cocoa percentage based on NIR spectra, yielding an R<sup>2</sup> value of 0.84. The study demonstrates that integrating the NIR spectra with PCA/PCR and KNN enables cocoa percentage identification, making it a valuable tool for chocolate quality control and authenticity assurance.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125975"},"PeriodicalIF":4.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143528680","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
Non-contact interactance NIR spectroscopy for estimating TSS and sensory sweetness in conveyor-belt transported cherry tomatoes (Lycopersicon esculentum ’Piccolo’)
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-28 DOI: 10.1016/j.saa.2025.125962
Jens Petter Wold , Karen Wahlstrøm Sanden , Josefine Skaret , Mats Carlehøg , Martine Tjåland , Anders Hansen
{"title":"Non-contact interactance NIR spectroscopy for estimating TSS and sensory sweetness in conveyor-belt transported cherry tomatoes (Lycopersicon esculentum ’Piccolo’)","authors":"Jens Petter Wold ,&nbsp;Karen Wahlstrøm Sanden ,&nbsp;Josefine Skaret ,&nbsp;Mats Carlehøg ,&nbsp;Martine Tjåland ,&nbsp;Anders Hansen","doi":"10.1016/j.saa.2025.125962","DOIUrl":"10.1016/j.saa.2025.125962","url":null,"abstract":"<div><div>Sweetness in tomatoes is a crucial quality feature, especially for high-cost varieties. Without efficient measurements, producers cannot guarantee sweetness, which may lead to low repurchase rates and increased food waste. In this article we report how total soluble solids (TSS), a measure for total sugar content, can be measured in cherry tomatoes using non-contact near-infrared (NIR) interactance spectroscopy. A prototype system working in the wavelength range 760–1080 nm was tested and compared with a commercial handheld NIR reflection instrument operating in the range of 909–1676 nm. The instruments were calibrated using data collected from 200 tomatoes and tested on 5 independent sets harvested over the next 14 months, a total of 611 single tomatoes and 22 tomato trusses. TSS for single tomatoes was in the range 5.3–14 %. NIR interaction obtained typical standard errors of prediction in the range 0.38–0.52 %, significantly lower (p &lt; 0.05) compared to NIR reflection (0.70–0.98 %). Approximately the same accuracy was obtained by interaction measurements on tomatoes moving on a conveyor belt, both in lab (0.47–0.53 %) and in industry (0.39 %). Whole tomato trusses were measured in movement, and TSS could successfully be measured in each tomato on the truss. Three of the test sets were subjected to sensory analysis performed by a trained panel of 10 assessors, revealing high correlations (0.88–0.99) between sensory sweetness and NIR estimated TSS. The results demonstrate that a carefully designed NIR interaction instrument can be used for rapid and non-contact monitoring and sorting of cherry tomatoes according to sweetness.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125962"},"PeriodicalIF":4.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535265","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
A Hemicyanine-based dual function fluorescent probe for rapid detecting sulfur dioxide and viscosity in food sample and living cells
IF 4.3 2区 化学
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-28 DOI: 10.1016/j.saa.2025.125951
Huiling Zhang , Hualong Li , Zhixuan Feng , Libo Du , Gehua Bi , Yan Cui
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