{"title":"Improving metabolomics data comparability without long term quality controls using a post-acquisition correction strategy","authors":"Elfried Salanon, Blandine Comte, Delphine Centeno, Stéphanie Durand, Julien Boccard, Estelle Pujos-Guillot","doi":"10.1016/j.aca.2025.344753","DOIUrl":"https://doi.org/10.1016/j.aca.2025.344753","url":null,"abstract":"<h3>Background</h3>Recent advances in analytical techniques for metabolomics allowed generating data of increasing quality in terms of sensitivity and robustness, thus opening the door to its large-scale application. However, the integration of separately collected metabolomic data is currently limited by the lack of methods able to correct for the analytical bias without long-term quality controls. This significant bottleneck prevents inter-comparisons across studies and limits metabolomics impact in precision biology. Overcoming these major challenges is therefore of great importance in many application fields to improve interoperability across studies and offer more reliable and reproducible conclusions.<h3>Results</h3>In this work, we propose a post-acquisition strategy (PARSEC) to improve metabolomics data comparability that consists in a three-step workflow starting from the combined extraction of raw data from the different studies or cohorts analyzed, through standardization, to the filtering of features based on analytical quality criteria. This workflow was applied to two case studies to evaluate the performance of the developed correction approach and to compare it with the classically used locally estimated scatterplot smoothing (LOESS) method. The PARSEC strategy allowed reducing the inter-group variability, and producing a more homogeneous sample distribution. In addition, results showed an improvement in the comparability of the data in both case studies, allowing biological information initially masked by unwanted sources of variability to be revealed more clearly than with the LOESS method.<h3>Significance</h3>The proposed post-acquisition correction strategy, which combines batch-wise standardization and mixed modeling, enhances data comparability and scalability for metabolomics studies. By addressing both batch and group effects, this approach minimizes the influence of analytical conditions while preserving biological variability. Therefore, it offers a valuable tool for harmonizing datasets across different studies or cohorts without common long-term quality control samples.","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"26 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145255135","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}
Vishakha Parkhe , Mayuri Ghatage , Kasturi Rokade , Tukaram Dongale , Lianghao Song , Ravindra N. Bulakhe , Ji Man Kim , Arpita Pandey Tiwari
{"title":"Biowaste-derived gold nanoparticles on reduced graphene oxide: An innovative nanoplatform for the label-free immunosensing of dengue NS1","authors":"Vishakha Parkhe , Mayuri Ghatage , Kasturi Rokade , Tukaram Dongale , Lianghao Song , Ravindra N. Bulakhe , Ji Man Kim , Arpita Pandey Tiwari","doi":"10.1016/j.aca.2025.344756","DOIUrl":"10.1016/j.aca.2025.344756","url":null,"abstract":"<div><h3>Background</h3><div>Dengue virus (DENV) infection poses a considerable risk to human health, especially in tropical and subtropical regions where the probability of <em>Aedes aegypti</em> mosquito proliferation is high. To date, no effective vaccination or antiviral medicine has been available to combat dengue. Traditional detection methods are often complex, costly, time-consuming, and cumbersome. Therefore, there is a crucial need for an alternative detection method that allows for rapid and accurate identification of the DENV-specific non-structural protein 1 (NS1). The present study aims to develop biowaste-mediated gold nanoparticles on reduced graphene oxide (AuNPs/rGO) for the early detection of dengue NS1.</div></div><div><h3>Results</h3><div>Herein, a label-free electrochemical immunosensing platform based on green-synthesized (using biowaste, i.e., Potato peel extract) AuNPs in combination with rGO was designed and used for early detection of DENV-NS1. These synthesized AuNPs/rGO provide an ideal environment for immobilizing dengue-specific anti-NS1 antibodies. The immunosensor's performance was assessed through electrochemical techniques such as differential pulse voltammetry (DPV), square wave voltammetry (SWV), and electrochemical impedance spectroscopy (EIS). The immunosensor exhibited linearity with the concentrations of DENV-NS1 in 0.01–100 ng mL<sup>−1</sup>, with the limit of detection (LOD) 1.43 ng mL<sup>−1</sup> and 2.40 ng mL<sup>−1</sup> in DPV and SWV analyses, respectively. Immunosensor shows remarkable stability and reproducibility, with low relative standard deviation (RSD) values of 3.35 % and 1.43 % for DPV and 1.21 % and 0.90 % SWV, respectively. The immunosensor exhibited selectivity for DENV-NS1 against other interfering species commonly found in blood serum (bovine serum albumin (BSA), glucose, and cysteine) with minimal non-specific binding of 9.09 %, 7.04 %, and 5.64 %, respectively, in DPV analysis. In SWV analysis, the non-specific binding was 7.31 %, 6.18 %, and 5.08 %, respectively. This indicates that immunosensors can offer reliable and accurate outcomes when assessing DENV-NS1 in blood serum samples.</div></div><div><h3>Significance and novelty</h3><div>This immunosensing platform can be used to circumvent complex sample pretreatment processes and enable early and rapid detection of DENV-NS1. Hence, this method offers a rapid, selective, sensitive, and cost-effective alternative to conventional methods, eliminating the need for toxic chemical reagents.</div></div>","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"1380 ","pages":"Article 344756"},"PeriodicalIF":6.0,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145255177","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}
Shanyou Man, Yuan Liu, Xia Yang, Ruo Yuan, Yaqin Chai
{"title":"Au NFPs Hotspot Aggregation-induced Surface-Enhanced Raman Scattering with DCHA as effective signal amplification for the Ultrasensitive detection of liver cancer markers","authors":"Shanyou Man, Yuan Liu, Xia Yang, Ruo Yuan, Yaqin Chai","doi":"10.1016/j.aca.2025.344761","DOIUrl":"https://doi.org/10.1016/j.aca.2025.344761","url":null,"abstract":"<h3>Background</h3>The development of highly sensitive methods for detecting the liver cancer biomarker microRNA-222 (miRNA-222) is critical for early diagnosis. While surface-enhanced Raman scattering (SERS) technology holds potential, existing gold nanostructures like nanobipyramids (Au NBPs) and nanoarrows (GNAs) offer limited enhancement due to their small number of sharp corners. Furthermore, efficient signal amplification strategies are required for ultrasensitive detection. Nucleic acid amplification strategies such as HCR and CHA suffer from issues like low conversion efficiency and long reaction times, resulting in limited amplification capability.<h3>Results</h3>In this study, a surface-enhanced Raman scattering (SERS) biosensor was constructed by Gold Nano Four-Pointed Stars (Au NFPs) hotspot aggregation-induced SERS (HAI-SERS) as enhancement substrate with use of a dual catalyst hairpin assembly (DCHA) as signal amplification for ultrasensitive detection of the target microRNA-222 (miRNA-222) related to liver cancer. In the aid of the DCHA as effective signal amplification, a minute quantity of target miRNA-222 can be converted into a substantial amount of output DNA modified with Raman molecular MB to form DNA net composition containing a mass of Au NFPs as enhancement substrate, which realized rapid and ultra-sensitive detection of miRNA-222 with a low limit of detection (LOD) of 0.33 fM, and the method was also effective in detecting miRNA-222 in HCCLM3 and MHCC-97L cell lysates.<h3>Significance</h3>This strategy constructs a SERS biosensor for the ultrasensitive detection of liver cancer-associated miRNA-222. This biosensor utilizes DCHA as a signal amplifier and employs DNA to assemble Au NFPs, forming a hotspot aggregation-induced SERS (HAI-SERS) platform. This work proposes a Raman enhancement strategy based on the induction of Au NFPs aggregation hotspots, which can achieve highly sensitive detection of biomarkers and has broad application potential in early disease diagnosis.","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"125 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247618","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}
{"title":"Exploring Feature Extraction Methods for Raman Spectroscopy: A Comparative Study","authors":"Jamile Mohammad Jafari, Thomas Bocklitz","doi":"10.1016/j.aca.2025.344755","DOIUrl":"https://doi.org/10.1016/j.aca.2025.344755","url":null,"abstract":"<h3>Background</h3>Raman spectroscopy is a robust, non-destructive analytical technique that offers detailed insights into the chemical composition, molecular structure, and interactions of materials. However, the high-dimensional and complex nature of Raman spectral data requires effective feature extraction methods to reduce data volume and improve analysis. Efficient feature extraction methods are essential to reduce dimensionality while preserving critical spectral information. This study investigates and compares four feature extraction techniques, Principal Component Analysis (PCA), Independent Component Analysis (ICA), Multivariate Curve Resolution (MCR), and Non-negative Matrix Factorization (NMF), in the context of Raman spectroscopy to assess their ability to reduce the dimensionality of high-dimensional spectral data while preserving critical chemical and biological information.<h3>Results</h3>Using simulated datasets and real bacterial Raman spectra, we assessed how each method transformed high-dimensional Raman spectra into a lower-dimensional space, focusing on the structure of the reduced representations, their interpretability in terms of chemical and biological meaning, and their effectiveness in classification tasks. PCA and ICA effectively reduced dimensionality with minimal reconstruction errors, but they produced less interpretable features due to the orthogonality and independence constraints. In contrast, MCR and NMF generated chemically meaningful features and achieved classification performance comparable to that of PCA, even with fewer components.<h3>Significance</h3>For the first time, this study provides a systematic and in-depth examination of the reduced feature spaces generated by each method, offering a comprehensive understanding of their structural properties, interpretability, and impact on classification performance. The results highlight MCR as a particularly promising method for feature extraction in Raman spectroscopy. Its ability to produce chemically interpretable features and incorporate physicochemical constraints offers a key advantage over conventional techniques such as PCA. These characteristics make MCR especially suitable for analyzing complex Raman spectral data, where both classification accuracy and interpretability are crucial.","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"23 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241655","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}
Sérgio Santos-Silva, Pedro López-López, Ana Belen Perez-Jimenez, Carolina Freyre-Carrillo, Ana Fuentes, Antonio Rivero-Juarez, Wim H.M. Van der Poel, João R. Mesquita, Helena M.R. Gonçalves
{"title":"Development and Clinical Evaluation of a Nanoparticle-based Biosensor for Rapid Detection of Hepatitis E Virus in Human Serum","authors":"Sérgio Santos-Silva, Pedro López-López, Ana Belen Perez-Jimenez, Carolina Freyre-Carrillo, Ana Fuentes, Antonio Rivero-Juarez, Wim H.M. Van der Poel, João R. Mesquita, Helena M.R. Gonçalves","doi":"10.1016/j.aca.2025.344758","DOIUrl":"https://doi.org/10.1016/j.aca.2025.344758","url":null,"abstract":"Hepatitis E virus (HEV) genotype 3 is a zoonotic pathogen increasingly recognized in industrialized countries that is often linked to foodborne or animal contact transmission. While most infections are self-limited, outbreaks pose a significant public health challenge, especially in immunocompromised populations and blood donation recipients. Early-stage viral detection is critical for effective disease management and containment, since it helps to identify clusters of infection and implement public health measures to control the spread of the disease, especially in community settings, which underscores the need for innovative rapid through-put diagnostic platforms. In this study, we present the development and comprehensive analytical/clinical validation of a novel nanoparticle-based genetic biosensor, enabling rapid HEV detection directly from human serum with a turnaround time of approximately five minutes. The system consists of three individual kits, each containing nanoparticles functionalized with validated nucleic acid probes targeting conserved HEV genomic regions. When tested on clinical samples positive for HEV-3, the biosensor showed full concordance with RT-qPCR, detecting viral loads as low as <1 IU/mL. Moreover, it is a highly specific system when tested against other known human virus, namely hepatitis A, hepatitis B, cytomegalovirus and, Epstein-Barr virus. The platform is portable, cost-effective, and does not require nucleic acid extraction or amplification steps, making it highly suitable for field settings or Point-of-Care Testing (PoCT). This rapid and accessible approach holds promise for expanding diagnostic capabilities, particularly in resource-limited or field settings, where it can have a great impact on early outbreak detection, rapid diagnosis of infections, tracking disease spread, and assessing food and water safety. The development of rapid, in field tests are crucial for enabling prompt public health responses, and thus, support the global effort to eliminate viral hepatitis.","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"349 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241658","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}
Susana Meseguer-Lloret, Sagrario Torres-Cartas, Carmen Gómez-Benito, Ernesto Francisco Simó-Alfonso, José Manuel Herrero-Martínez
{"title":"Development of an aptamer-based sorbent in polypropylene tubes for bisphenol A extraction in water samples","authors":"Susana Meseguer-Lloret, Sagrario Torres-Cartas, Carmen Gómez-Benito, Ernesto Francisco Simó-Alfonso, José Manuel Herrero-Martínez","doi":"10.1016/j.aca.2025.344759","DOIUrl":"https://doi.org/10.1016/j.aca.2025.344759","url":null,"abstract":"<h3>Background</h3>In this work, a novel, efficient and cost-effective aptamer-based sorbent is described for the first time, using a polypropylene (PP) tube as a support for the selective isolation and preconcentration of bisphenol A (BPA). To achieve this, the inner surface of the bottom of a commercial PP tube was vinylized to enable the immobilization of a thiol-modified aptamer against BPA using straightforward “thiol-ene” click chemistry. <em>Results</em>: The resulting aptamer-modified tube (Apt-MT) was properly characterized and used as sorbent, with key extraction parameters systematically optimized to achieve the best extraction efficiency of BPA. Studies on adsorption behaviour and selectivity of the Apt-based sorbent were also investigated. Under the optimized conditions, the oligosorbent, combined with HPLC with fluorescence detection, provided low detection limit (0.05 μg L<sup>-1</sup>) for BPA. The method was successfully applied to several environmental water samples from different sources, yielding recovery values between 83 and 93% with relative standard deviations below 8.7%. Moreover, the developed Apt-MT sorbent exhibited excellent reusability, keeping its extraction efficiency for at least 30 cycles.<h3>Significance</h3>This study demonstrates the potential of an aptamer-functionalized PP tube as a practical and reusable sorbent for selective BPA isolation and preconcentration in environmental analysis, offering a cost-effective and efficient alternative for contaminant monitoring.","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"2 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145247519","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}
Jingyi Sun , Lujie Li , Tingting Zhang , Na Jiang , Zishan Guo , Congying Li , Weihua Li , Xianhuai Huang , Yan Li , Rui Lu
{"title":"Synergistic electromagnetic and chemical enhancements in Al/C3N4/Ag@C for Raman-based chlortetracycline sensing","authors":"Jingyi Sun , Lujie Li , Tingting Zhang , Na Jiang , Zishan Guo , Congying Li , Weihua Li , Xianhuai Huang , Yan Li , Rui Lu","doi":"10.1016/j.aca.2025.344757","DOIUrl":"10.1016/j.aca.2025.344757","url":null,"abstract":"<div><h3>Background</h3><div>Because of their persistence, bioactivity, and resistance potential, antibiotic residues seriously threaten ecology and human health. Among these pollutants, the frequently used veterinary antibiotic chlortetracycline regularly accumulates in aquatic systems and causes significant hazards by promoting microbial resistance and ecological disturbance. For effective monitoring and mitigation of such risks, a variety of analytical techniques have been developed for identifying trace pollutants within environmental matrices. Surface-enhanced Raman scattering (SERS), among these analytical techniques, stands out for its highly sensitive capability to detect trace substances in the environment.</div></div><div><h3>Results</h3><div>We successfully constructed a two-dimensional Al/C<sub>3</sub>N<sub>4</sub>/Ag@C nanocomposite substrate exhibiting remarkable performance in the SERS detection of chlortetracycline. By means of a successive layering technique, ultrathin graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) and uniformly distributed carbon-coated silver nanoparticles (Ag@C) were deposited onto chemically etched aluminum sheets. The resulting Al/C<sub>3</sub>N<sub>4</sub>/Ag@C composite significantly enhanced Raman signals by uniquely combining electromagnetic and chemical enhancement mechanisms. Outperforming conventional and recently reported substrates, this composite achieved a detection limit of 6.91 × 10<sup>−12</sup> M for the standard probe molecule Rhodamine 6G and a remarkable 1.11 × 10<sup>−14</sup> M were obtained for chlortetracycline. The uniform structure, excellent repeatability, and high stability of the hybrid substrate were validated through comprehensive characterization, including electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and finite-difference time-domain simulation. Furthermore, the fabrication process is highly reproducible and easily scalable for practical environmental monitoring applications.</div></div><div><h3>Significance and novelty</h3><div>This work presents a robust and scalable SERS substrate, Al/C<sub>3</sub>N<sub>4</sub>/Ag@C, which exhibits extraordinary sensitivity and stability for the detection of antibiotics in environment. Its novel combination of chemical and electromagnetic enhancements not only overcomes common challenges related to nanoparticle oxidation and signal instability but also provides consistent ultra-trace level monitoring of chlortetracycline in water bodies. Thus, it substantially improves useful antibiotic monitoring methods and presents great prospects for environmental protection and public health safeguarding.</div></div>","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"1380 ","pages":"Article 344757"},"PeriodicalIF":6.0,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241656","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}
{"title":"Removal of solvent effect from Raman and NIR spectra for real-time monitoring of dissolved polypropylene content across multi-solvent systems during dissolution-based recycling","authors":"Sofiane Ferchichi , Nida Sheibat-Othman , Maud Rey-Bayle , Vincent Monteil","doi":"10.1016/j.aca.2025.344752","DOIUrl":"10.1016/j.aca.2025.344752","url":null,"abstract":"<div><div>A methodology is developed for real-time monitoring the dissolved polypropylene concentration during the polypropylene dissolution recycling process across several solvents. The selection of the most appropriate solvents is based on the thermodynamic dissolution properties of polypropylene and the solvents. <em>In-situ</em> Raman and near infrared (NIR) spectroscopy are employed for <em>in-situ</em> monitoring. First, partial least square (PLS) regression is used to develop several single-solvent models to predict the dissolved polymer concentration in the solvent. Then, based on the same data, a generalized multi-solvent model is developed to operate across several predefined solvents, mixture of solvents or new comparable solvents. To do so, an external parameter orthogonalization (EPO) approach is employed to eliminate the influence of the solvent on the spectra. The method allows to monitor <em>in-situ</em> the concentration of polypropylene dissolved in several types of solvents, not used during the model development.</div></div>","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"1380 ","pages":"Article 344752"},"PeriodicalIF":6.0,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145235073","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}
{"title":"An untargeted data mining strategy for extracting chemical exposome signatures from LC-HRMS data: Application to meconium for early-life exposure assessment","authors":"Dylan Saunier , Éric Venot , Blanche Guillon , Sylvain Dechaumet , Florence Castelli , Etienne Thevenot , François Fenaille , Blandine de Lauzon-Guillain , Karine Adel-Patient , Estelle Rathahao-Paris","doi":"10.1016/j.aca.2025.344751","DOIUrl":"10.1016/j.aca.2025.344751","url":null,"abstract":"<div><h3>Background</h3><div>Exposome research has expanded rapidly in recent years, driven by advances in analytical techniques such as liquid chromatography-high-resolution mass spectrometry (LC-HRMS), which enable broad and sensitive chemical coverage. Targeted methods focus on known compounds, while untargeted metabolomic approaches provide a more holistic view and may reveal exposure biomarkers, but they are not specifically designed to detect exogenous chemicals. Identifying relevant exposure markers within the vast and complex datasets generated by untargeted LC-HRMS data remains a significant analytical and computational challenge, requiring innovative data mining strategies.</div></div><div><h3>Results</h3><div>We developed a novel untargeted data mining strategy to extract exogenous chemical signatures from complex LC-HRMS datasets. The approach integrates isotopic signature enrichment (ISE), biotransformation-informed feature selection and an “exposure rate” metric. When applied to meconium data from the EDEN cohort, the strategy led to a six-fold reduction in the number of features by retaining only those exhibiting valid carbon isotope patterns. Mass defect plots revealed signatures of suspect monohalogenated species and putative conjugated and non-conjugated metabolites in a specific region. Incorporating ISE results into the chemical formula prediction significantly reduced the number of candidates, improving annotation efficiency. <em>In utero</em> exposure to xenobiotics was supported by the detection of known exposure markers such as acetaminophen, caffeine and nicotine. These results demonstrate the method's potential to uncover exposomic signals in complex biological matrices.</div></div><div><h3>Significance</h3><div>This study presents a novel data mining strategy that reduces the complexity of untargeted LC-HRMS data by retaining chemically reliable features based on isotopic signatures. As a proof of concept, this strategy enables the detection of specific chemical signatures and exogenous compounds without prior knowledge. Its adaptability to various biological matrices and its compatibility with different high-resolution mass spectrometry platforms make this strategy a valuable tool for exposome research and early-life exposure assessment.</div></div>","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"1379 ","pages":"Article 344751"},"PeriodicalIF":6.0,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229324","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}
Siyi Ye , Jiaqing Duan , Jing Yuan , Gang Liu , Jianhan Lin , Yuhe Wang
{"title":"Development of a portable dropper-based biosensor for rapid and cost-effective detection of Salmonella typhimurium in food samples","authors":"Siyi Ye , Jiaqing Duan , Jing Yuan , Gang Liu , Jianhan Lin , Yuhe Wang","doi":"10.1016/j.aca.2025.344735","DOIUrl":"10.1016/j.aca.2025.344735","url":null,"abstract":"<div><h3>Background</h3><div>Foodborne pathogens such as <em>Salmonella typhimurium</em> continue to pose a major threat to public health worldwide. Rapid and reliable on-site screening is crucial to preventing foodborne outbreaks, yet conventional methods such as culture, PCR, and ELISA are time-consuming, require bulky instruments, and lack portability. These limitations are especially problematic in decentralized or resource-limited settings. Current diagnostic tools are inadequate for addressing the need for fast, low-cost, and equipment-free pathogen detection in complex food matrices. Therefore, there is an urgent demand for portable biosensing platforms capable of delivering sensitive and specific results directly at the point-of-need. (94)</div></div><div><h3>Results</h3><div>We developed a dropper-based biosensor that integrates sample mixing, magnetic separation, and nanozyme-based colorimetric detection within a disposable plastic dropper. The assay involves aspirating the food sample, antibody-functionalized magnetic beads, and Au@Pt nanozymes into the dropper, followed by repeated manual squeezing for incubation. A static magnetic field isolates bead–bacteria–nanozyme complexes from unbound reagents. Upon addition of TMB substrate, a visible color change is triggered by the nanozyme, which can be quantified using a smartphone. Under optimal conditions, the biosensor achieved a linear detection range from 5 × 10<sup>1</sup> to 5 × 10<sup>6</sup> CFU/mL and a detection limit of 16 CFU/mL. The entire workflow is completed within 40 min. Specificity studies confirmed no cross-reactivity with non-target bacteria, and the platform demonstrated consistent performance in spiked milk, juice, and chicken meat samples, validating its robustness in diverse food matrices. (143)</div></div><div><h3>Significance</h3><div>This study presents a portable and affordable tool for rapid pathogen screening, requiring no instruments or professional training. The integration of manual operation, magnetic separation, and smartphone readout offers a practical solution for food safety monitoring in field or low-resource environments. This work advances point-of-care biosensing by offering a simplified yet effective approach to detect <em>Salmonella typhimurium</em> with high sensitivity, specificity, and operational ease. (66)</div></div>","PeriodicalId":240,"journal":{"name":"Analytica Chimica Acta","volume":"1379 ","pages":"Article 344735"},"PeriodicalIF":6.0,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229318","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}