Talanta OpenPub Date : 2026-08-01Epub Date: 2025-11-27DOI: 10.1016/j.talo.2025.100599
Rafael R. Francisco , Nicole E.J. Santos , Leonardo S.G. Teixeira , Maria Graças A. Korn , Leandro Kolling , Morgana B. Dessuy , Rennan G.O. Araujo
{"title":"Determination of mercury in urban dust: direct sample analysis and establishment of a geochemical baseline","authors":"Rafael R. Francisco , Nicole E.J. Santos , Leonardo S.G. Teixeira , Maria Graças A. Korn , Leandro Kolling , Morgana B. Dessuy , Rennan G.O. Araujo","doi":"10.1016/j.talo.2025.100599","DOIUrl":"10.1016/j.talo.2025.100599","url":null,"abstract":"<div><div>Airborne particulate matter, particularly urban dust, poses health and environmental risks by gathering toxic elements. Among these, mercury (Hg) is notable for its persistence, mobility, and tendency to bioaccumulate, with human-made emissions amplifying its harmful impacts on people and ecosystems. This study examined Hg levels in urban dust samples collected from 11 cities in Bahia, Brazil, using direct solid analysis. Quantification was carried out with an external calibration curve based on certified reference material of fly ash (CRM BCR 176R). The limits of detection and quantification were 0.2 ng g⁻¹ and 0.8 ng g⁻¹, respectively. Method accuracy was validated using CRM of Trace Elements in Multi-Nutrient Fertilizer (NIST 695), which yielded a agreement of 96.5 (± 3.3) %. Precision, expressed as the relative standard deviation, was better than 3.1 % (<em>n</em> = 4). Hg concentrations ranged from 14.8 (± 0.5) ng g⁻¹ to 488 (± 2) ng g⁻¹, with the highest levels observed in Salvador. The average concentration was 236 (± 149) ng g⁻¹, and the median was 262 ng g⁻¹. A geochemical baseline for Hg concentration was established through linear regression with Mn concentrations, supporting the calculation of the enrichment factor (EF) and the geoaccumulation index (Igeo). EF values indicated Hg enrichment in Salvador, Jaguaquara, Camaçari, and Mata de São João. The Igeo values revealed Hg contamination in Salvador, Jaguaquara, Camaçari, Mata de São João, Dias D’Ávila, and Caetité. These results highlight human-made mercury contributions, mainly linked to vehicular traffic and urban growth in these areas, and emphasize the need for continuous environmental monitoring and effective air quality management in cities.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"13 ","pages":"Article 100599"},"PeriodicalIF":3.7,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2026-08-01Epub Date: 2026-01-23DOI: 10.1016/j.talo.2026.100621
C. Chilka, J. Dhalani
{"title":"Rapid RP-HPLC method for simultaneous quantification of fenoterol hydrobromide and ipratropium bromide in breathable and respirable fraction from nebulizers","authors":"C. Chilka, J. Dhalani","doi":"10.1016/j.talo.2026.100621","DOIUrl":"10.1016/j.talo.2026.100621","url":null,"abstract":"<div><div>The present research study was designed to evaluate the breathable fraction as well as the aerodynamic characteristics of the fenoterol hydrobromide (FEN) and ipratropium bromide (IPR) using a Next Generator Impactor (NGI) and sensitive reverse phase high pressure liquid chromatography. The aerodynamic particle size distribution (APSD) is measured using the NGI, a cascade impactor instrument. The APSD mimics particle deposition in various respiratory tracts after inhalation depending on the aerodynamic diameter of the medication. The samples were analysed using X-bridge C18 (50 mm x 4.6 mm), 3.5 µm column with mobile phase consisting of 80:20 % v/v mixture of heptane-1-sulfonic acid sodium salt and acetonitrile. The analytical technique was validated and the respirable fraction of the nebulized dose was calculated as an extension of the method application. The average respirable mass (≤ 5μm in particle size, penetrate deep into the human lungs) for Fenoterol hydrobromide and Ipratropium bromide were observed 226.596 µg and 112.357 µg, respectively. The average breathable fraction (the portion of aerosol particles inhaled by human) for Fenoterol hydrobromide and Ipratropium bromide were observed 294.901 µg and 146.472 µg, respectively. The analytical technique introduced to evaluate breathable mass and respirable mass of Fenoterol hydrobromide and Ipratropium bromide nebulizer solution produces a reliable result with high sensitivity and reproducibility. The shorter runtime and cost effectiveness enhance the method’s suitability to its routine use in quality control. The presented work enhances the applicability for routine aerodynamic assessment with compliance of regulatory and pharmacopeial guidelines in pharmaceutical industry.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"13 ","pages":"Article 100621"},"PeriodicalIF":3.7,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-06-09DOI: 10.1016/j.talo.2025.100497
Reshma P R, Arun K Prasad
{"title":"Highly selective room temperature detection of NO2 enabled by vanadyl oxygen vacancies in novel bilayer V2O5","authors":"Reshma P R, Arun K Prasad","doi":"10.1016/j.talo.2025.100497","DOIUrl":"10.1016/j.talo.2025.100497","url":null,"abstract":"<div><div>The primary challenge in developing a gas sensor is achieving high selectivity for the target gas. Most sensor materials respond to multiple gases, making it difficult to discern between various toxic gases. The present study reports the enhancement of the selectivity towards NO<sub>2</sub> gas by introducing vanadyl oxygen (O<sub>I</sub>) vacancies in novel 2D V<sub>2</sub>O<sub>5</sub>. The chemical exfoliation process, which is utilized in the present study to synthesize bilayer nanosheets of V<sub>2</sub>O<sub>5</sub>, intrinsically generates O<sub>I</sub> vacancies. The presence of O-vacancy defects, predominantly O<sub>I</sub> vacancies, in the sample is confirmed using X-ray photoelectron spectroscopy, photoluminescence spectroscopy, and Raman spectroscopy. The bilayer 2D V<sub>2</sub>O<sub>5</sub> showed a highly selective chemiresistive response towards NO<sub>2</sub> gas at room temperature unlike normally observed higher temperature sensor response by V<sub>2</sub>O<sub>5</sub>, typically above 100 °C. Along with the effect of high surface to volume ratio, the room temperature gas sensing performance by 2D V<sub>2</sub>O<sub>5</sub> stems from the presence of O<sub>I</sub> vacancy defects and the consequent increase in the surface activity. In addition, the presence of O<sub>I</sub> vacancies leads to highly selective response to NO<sub>2</sub>, since NO<sub>2</sub> is a highly oxidizing gas with a pair of lone electrons. Hence, the present study is the first to reveal novel bilayer V<sub>2</sub>O<sub>5</sub> sensor with a highly selective response to NO<sub>2</sub> at ambient temperature.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100497"},"PeriodicalIF":4.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-08-26DOI: 10.1016/j.talo.2025.100543
Gaia Alluisetti , Emma Van Impe , Wolfgang Weinmann , Katharina Elisabeth Grafinger
{"title":"Material matters: evaluating polymer 96-well plates to reduce DAMGO loss in LC-MS/MS-based in vitro μ-opioid structure affinity assay","authors":"Gaia Alluisetti , Emma Van Impe , Wolfgang Weinmann , Katharina Elisabeth Grafinger","doi":"10.1016/j.talo.2025.100543","DOIUrl":"10.1016/j.talo.2025.100543","url":null,"abstract":"<div><div>The peptide DAMGO has been used for decades to determine binding affinity at the μ-opioid receptor in numerous types of receptor binding assays utilizing radiolabeled DAMGO, and more recently, liquid chromatography tandem mass spectrometry (LC-MS/MS)-based procedures with unlabeled DAMGO. While previously there have been numerous reports of non-specific adsorption (NSA) at plastic surfaces of various peptides, this study reports for the first time the NSA of DAMGO at polymer 96-well plates used in receptor binding affinity assays. In the present study, seven different types of polypropylene and one modified polystyrene 96-well plates were assessed for DAMGO NSA. The number of solution transfers, two different incubation temperatures and times were evaluated. NSA and DAMGO signal loss were observed for six out of eight tested plates. Best results were obtained with Thermo Scientific (Cat. No 60180-P133) 96-well deep-well plates, for which no significant signal deviation could be observed compared to the blanks even after six sequential transfers. Coated microtiter plates from Greiner Bio-One (Cat. No 655901) showed significant signal enhancement compared to the blanks, which may also cause issues when performing quantitative analysis of results. This study highlights the necessity of testing laboratory equipment for NSA during assay development, since peptide or analyte adsorption may not be immediately apparent, leading to the issue going unnoticed.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100543"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-08-23DOI: 10.1016/j.talo.2025.100540
Mohamed A. Momtaz , Hanaa S. El-Desoky , Ahmed Rehab , Fathalla Belal
{"title":"Quality-by-design optimized HPLC approach for the therapeutic drug monitoring of isosorbide dinitrate and sildenafil in human plasma samples","authors":"Mohamed A. Momtaz , Hanaa S. El-Desoky , Ahmed Rehab , Fathalla Belal","doi":"10.1016/j.talo.2025.100540","DOIUrl":"10.1016/j.talo.2025.100540","url":null,"abstract":"<div><div>Isosorbide dinitrate (ISDN) and sildenafil citrate (SIL) are reported to have a potential drug-drug interaction when co-administered clinically. <strong>ISDN</strong> is indicated as first-line therapy for the long-term management of chronic stable angina. <strong>Sildenafil</strong> is the first oral treatment for erectile dysfunction. It is contra-indicated in patients who may require organic nitrates, such as ISDN, because this combination may cause a sudden drop in blood pressure by inhibiting the phosphodiesterase type 5 enzyme. Additionally, sildenafil is effective in treating cardiovascular disorders secondary to endothelial dysfunctions. Therefore, a sensitive, simple, and selective HPLC method is urgently needed for their simultaneous determination in plasma samples for monitoring their therapeutic blood concentration levels in emergency cases. The current study introduces the first HPLC approach for their simultaneous estimation in less than 10 minutes. The optimal separation was achieved using Nova-Pack® C18, 4 µm column at room temperature, with a mobile phase consisting of acetonitrile and acetate buffer (5 mM; pH 5, 39:61 % v/v), delivered at a flow rate of 1.1 mL/min. The injection volume was set at 50 µL, and detection was accomplished at 214 nm. The method demonstrated excellent linearity for ISDN(0.01–10.0µg/mL) and SIL (0.025–10.0µg/mL), with LOQ of 0.01 µg/mL and 0.020 µg/mL, respectively. The proposed method was successfully applied to analyze spiked human samples with recovery rates (104.9 and 105.55%) for ISDN and SIL respectively, confirming its suitability for bio-analytical use. Utilizing the quality-by- design (QbD) approach adopting the two-level full factorial design allowed the optimization of the experimental conditions of the proposed method. The method’s greenness was evaluated using Analytical Eco-Scale, Green Analytical Procedure Index (GAPI), and Analytical Greenness (AGREE). Validation of the proposed method was performed in accordance with ICH and US FDA guidelines.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100540"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144988566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-05-25DOI: 10.1016/j.talo.2025.100485
A. Rubino , R.B. Queirós
{"title":"Fast Zinc determination using commercial screen-printed carbon electrodes modified with bismuth nanostructures via pulsed electrodeposition","authors":"A. Rubino , R.B. Queirós","doi":"10.1016/j.talo.2025.100485","DOIUrl":"10.1016/j.talo.2025.100485","url":null,"abstract":"<div><div>Electroanalytical devices based on screen-printed electrodes (SPEs) present a portable and cost-effective alternative to traditional laboratory analytical methods for detecting metal ions. This study investigates the development and application of commercially available screen-printed carbon electrodes (SPCEs) modified with Bi nanostructures for the detection of Zn in water/wastewater samples. By the application of pulsed electrodeposition (PED), Bi nanostructures are effectively anchored to the carbon-based working electrode of the screen-printed device (Bi-nano/SPCEs). The performance of those modified electrodes in Zn sensing was assessed using differential pulse voltammetry (DPV) in “drop-on-a-chip” configuration. Evaluations conducted with both standard solutions and real wastewater samples reveal that the electroanalytical device based on Bi-nano modified SPCEs exhibit promising sensitivity (1.21 μA cm<sup>-2</sup> μg/L<sup>-1</sup>; 0.018 μA cm<sup>-2</sup> μM<sup>-1</sup>) and repeatability (RSD < 10 %) with LOD and LOQ of 4.86 and 12.21 μg/L Zn(II), respectively (i.e., 0.075 and 0.188 μM), contextually guaranteeing rapid analysis (≤ 60 s) and high versatility in real samples analysis.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100485"},"PeriodicalIF":4.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-05-25DOI: 10.1016/j.talo.2025.100487
Nada Nabil , Ghada A. Sedik , Hala E. Zaazaa , Sally S. El-Mosallamy
{"title":"Greenness assessment profile of experimentally designed chromatographic method for the simultaneous analysis of ofloxacin and racecadotril in the presence of racecadotril impurities","authors":"Nada Nabil , Ghada A. Sedik , Hala E. Zaazaa , Sally S. El-Mosallamy","doi":"10.1016/j.talo.2025.100487","DOIUrl":"10.1016/j.talo.2025.100487","url":null,"abstract":"<div><div>Experimental design beats the conventional one variable at a time (OVAT) to improve the chromatographic separations with lowest consumption of resources and maximum acceptable results for the separated peaks. Experimental design using face-centred composite design was utilized during method optimization to obtain the highest level of resolution with the fewest number of experimental trials for the determination of ofloxacin (OFLU) and racecadotril (RAC) in the presence of RAC impurities. The two independent variables were the pH of solvent A (0.10 % triethyl amine (pH 7 by orthophosphoric acid)) and its percentage in the mobile phase. RAC combined with OFLU is mainly used to treat diarrhoea in children. RAC has several impurities; among them is racecadotril impurity A (RAC-A) which was reported as a toxic impurity of RAC, additionally, RAC can be oxidized to racecadotril oxidative degradation product (RAC-Deg). Chromatographic separation was accomplished using Inertsil ODS column (150 mm, 4.6 mm, 5 μm) and isocratic elution using 0.10 % triethyl amine (pH 7 by orthophosphoric acid) (solvent A): methanol (solvent B) (20:80 v/v) as a mobile phase at a flow rate of 1.00 mL/min and UV detection at 240 nm. Sharp, well-resolved peaks for RAC-Deg, RAC-A, OFLU and RAC were obtained with retention times of 1.70, 2.06, 7.11, and 8.98 min, respectively. Method validation was carried out according to ICH guidelines and linearity was achieved in the ranges of 2.00–20.00 and 3.00–25.00 µg/mL for RAC and OFLU, respectively. The ecological impact of the presented technique was assessed utilizing the Analytical GREEnness Metric Approach and Software (AGREE) as an evaluation tool. The new approach shown high accuracy, selectivity, precision, and environmental friendliness in determining the mentioned drugs in pharmaceutical formulations. It is suitable for routine analysis of the drugs in quality control laboratories.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100487"},"PeriodicalIF":4.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-06-18DOI: 10.1016/j.talo.2025.100501
Hartatiek , M.I. Wuriantika , Yudyanto , A. Taufiq , M. Diantoro , Y. Yusuf , M. Taufik , J.F. Fatriansyah
{"title":"Impact of atmospheric pressure DBD plasma treatment on the biodegradability, hydrophilicity, and mechanical properties of PVA/PEG/Chitosan/HA nanofibers for bone tissue engineering","authors":"Hartatiek , M.I. Wuriantika , Yudyanto , A. Taufiq , M. Diantoro , Y. Yusuf , M. Taufik , J.F. Fatriansyah","doi":"10.1016/j.talo.2025.100501","DOIUrl":"10.1016/j.talo.2025.100501","url":null,"abstract":"<div><div>The effectiveness of scaffolds in supporting bone tissue regeneration is highly dependent on surface modification. Atmospheric pressure dielectric barrier (DBD) plasma treatment offers a practical method that offers simplicity, time efficiency, cost effectiveness, and reliable results. In this study, nanofiber scaffolds composed of PVA, PEG, chitosan, and hydroxyapatite were fabricated using electrospinning and treated with DBD plasma at varying distances. Optical emission spectroscopy (OES) confirmed the presence of reactive species such as OH radicals, nitrogen (N<sub>2</sub>), and nitrogen ions (N<sub>2</sub><sup>+</sup>). These species caused changes in surface morphology, including an increase in fiber diameter. These surface morphological modifications were associated with mechanical properties and hydrophilicity. Furthermore, scaffolds treated at a distance of 1.5 mm showed a degradation rate of up to 70 % after three weeks. The results highlight the potential of DBD plasma treatment to optimize the performance of bone tissue engineering scaffolds.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100501"},"PeriodicalIF":4.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-06-05DOI: 10.1016/j.talo.2025.100496
Felix Schmauder, Johannes Brockelt, Kim Brettschneider, Stephan Seifert, Marina Creydt, Markus Fischer
{"title":"DART-MS approaches for metabolomics-based authentication: Challenges in determining the geographical origin of strawberries (Fragaria × ananassa)","authors":"Felix Schmauder, Johannes Brockelt, Kim Brettschneider, Stephan Seifert, Marina Creydt, Markus Fischer","doi":"10.1016/j.talo.2025.100496","DOIUrl":"10.1016/j.talo.2025.100496","url":null,"abstract":"<div><div>Metabolomics-based approaches are a widely used method for determining the origin of food. The aim of this study was to investigate the suitability of metabolomics analysis using direct analysis in real time mass spectrometry (DART-MS) to ascertain the origin of strawberries. In addition, optimization possibilities and limitations were identified by testing different extraction methods, two different sample delivery systems (Quick-Strip and Dip-it approaches), and running some of the measurements in both positive and negative ionization mode proved to be the most suitable. A total of 207 strawberry samples from six countries were measured and classified using random forest with this optimized approach. The classification accuracy was 63.8%, which shows certain limitations of the approach presented. However, another aim of this study was to protect German strawberries from adulteration with foreign strawberries, and this was achieved with a promising accuracy of 90.3%.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100496"},"PeriodicalIF":4.1,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Talanta OpenPub Date : 2025-12-01Epub Date: 2025-11-19DOI: 10.1016/j.talo.2025.100597
Wun-Yu Lin , Han-Ju Chien , Yi-Feng Zheng , Cheng-Yu Kuo , Wei-Chen Wang , Nien-Jen Hu , Yu-Sheng Lin , Chien-Chen Lai
{"title":"Integrating full scan and data-dependent acquisition (IFSDDA): advancing quantitative precision and metabolic coverage in untargeted metabolomics for discovering anti-methicillin-resistant Staphylococcus aureus (MRSA) compounds","authors":"Wun-Yu Lin , Han-Ju Chien , Yi-Feng Zheng , Cheng-Yu Kuo , Wei-Chen Wang , Nien-Jen Hu , Yu-Sheng Lin , Chien-Chen Lai","doi":"10.1016/j.talo.2025.100597","DOIUrl":"10.1016/j.talo.2025.100597","url":null,"abstract":"<div><div>In untargeted metabolomics, high-resolution liquid chromatography–tandem mass spectrometry (HR-LC-MS/MS) is widely applied to achieve broad metabolite coverage. However, a single acquisition mode often presents trade-offs between coverage and quantification. To overcome this, we propose a dual-injection strategy combining full scan (FS) and data-dependent acquisition (DDA) modes in consecutive runs of the same sample. The resulting datasets are processed by an in-house developed algorithm that integrates feature lists from both FS and DDA, enhancing both the number of detected features and the quantification precision. This integrated approach, named Integrated Feature Set from DDA and FS (IFSDDA), improves peak picking robustness and captures features otherwise missed by conventional methods. A total of 32,830 metabolic features were detected using IFSDDA, markedly surpassing those detected by traditional approaches. Quantitative precision was ensured through QC-based support vector regression (SVR) normalization, with 94.2% of features achieving a relative standard deviation (RSD) below 20%. For metabolite annotation, 2845 features were structurally annotated, indicating superior annotation efficiency. Notably, the IFSDDA strategy facilitated the identification of six anti-MRSA metabolites from <em>Pseudomonas aeruginosa</em>, including 1-carboxamide (PCN), pyocyanin (PYO), 1-hydroxyphenazine (1-HP), PQS, and 2-heptyl-4-hydroxyquinoline N-oxide (HQNO). These metabolites were subsequently validated through multiple reaction monitoring (MRM) and biological activity assays. Overall, IFSDDA effectively addresses key limitations in untargeted metabolomics by enhancing data quality, reproducibility, and metabolite annotation. This strategy represents a significant advancement for comprehensive metabolic profiling and holds strong potential for biomarker discovery in complex biological systems.</div></div>","PeriodicalId":436,"journal":{"name":"Talanta Open","volume":"12 ","pages":"Article 100597"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}