{"title":"Systematic investigation of preprocessing pipeline for MALDI data","authors":"Mou Adhikari , Oleg Ryabchykov , Shuxia Guo , Thomas Bocklitz","doi":"10.1016/j.rechem.2026.103175","DOIUrl":"10.1016/j.rechem.2026.103175","url":null,"abstract":"<div><h3>Background</h3><div>Matrix-assisted laser desorption/ ionization Mass Spectrometry (MALDI-MS) is a powerful tool to detect and characterize biomolecules, making it particularly useful in different fields and applications such as proteomics, clinical diagnostics, and biomarker discovery. MALDI data is commonly contaminated by the artefacts originated from both chemical and electrical noise. Data preprocessing is hence important to remove these artefacts and improve the accuracy and reliability of the subsequent (quantitative and qualitative) analysis. A systematic investigation of different preprocessing steps is necessary to establish an effective preprocessing pipeline.</div></div><div><h3>Results</h3><div>In this study, we systematically investigated the different steps including interpolation, smoothing, baseline correction, peak alignment, and peak binning, along with normalization to establish a preprocessing pipeline of MALDI spectral data. The performance of the preprocessing steps and pipeline was benchmarked by the balanced accuracy of differentiating hepatocellular carcinoma (HCC) and healthy (normal) based on MALDI spectral data of liver tissue samples. The established preprocessing pipeline improved the balanced accuracy from 61.3% to 77.6% under the patient-level cross-validation, and from 92.9% to 94.7% under spectral-level cross-validation.</div></div><div><h3>Significance</h3><div>Our findings demonstrated that the classification performance can be greatly affected by the quality of MALDI data, which can be improved by preprocessing steps. The large improvement from the patient-level validations after preprocessing demonstrated well a satisfying performance of the classification against patient-to-patient variability with the help of our preprocessing pipeline. This study will potentially benefit the MS community.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103175"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387772","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-05DOI: 10.1016/j.rechem.2026.103207
Ghufran K. Allawi , N.S. Turkey
{"title":"Advanced spectrofluorimetric determination of ascorbic acid via serotonin hydrochloride quenching using a twin solar cell device with eight-angled blue radiation sources","authors":"Ghufran K. Allawi , N.S. Turkey","doi":"10.1016/j.rechem.2026.103207","DOIUrl":"10.1016/j.rechem.2026.103207","url":null,"abstract":"<div><div>A novel spectrofluorimetric flow injection analysis (FIA) method was developed for the selective quantification of ascorbic acid via fluorescence quenching of serotonin hydrochloride. The system employs a custom-designed photometric array comprising 16 irradiation sources arranged in a dual-axis matrix—eight aligned horizontally and eight orthogonally, enabling multi-angle excitation and enhanced spectral resolution. Fluorescence signals were captured using a twin-pair solar cell detector, offering high sensitivity and minimal optical interference. The method exhibited a linear calibration range of 0.1–30 μg/mL with a correlation coefficient (r<sup>2</sup>) of 0.9966, a limit of detection (LOD) of 0.025 μmol /L, equivalent to 4.403 * 10<sup>−4</sup> μg/mL per sample (0.1 mL (and limit of quantitative (LOQ) of 99.381 * 10<sup>−3</sup> <span><math><mi>μg</mi><mo>/</mo><mi>ml</mi></math></span>. Precision and accuracy were confirmed through intra- and inter-day validation, yielding relative standard deviations (RSD) below 2% and recovery rates exceeding 99%. Statistical comparison with conventional fluorometric techniques using a paired <em>t</em>-test revealed no significant difference at the 95% confidence level (<em>p</em> > 0.05), affirming the method's reliability. The proposed system supports high-throughput analysis of up to 50 samples per hour, with reduced reagent consumption and minimal environmental impact. Its robustness, cost-efficiency, and analytical performance render it a promising tool for routine pharmaceutical quality control and environmental monitoring.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103207"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387706","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}
{"title":"Fe–Mn–Y oxide-modified biochar composites for efficient Tl(I) removal from water: Adsorption performance and mechanisms","authors":"Xianping Luo , Sihao Yu , Hepeng Zhou , Yongbing Zhang , Jin-Ru Feng","doi":"10.1016/j.rechem.2026.103171","DOIUrl":"10.1016/j.rechem.2026.103171","url":null,"abstract":"<div><div>Porous biochar derived from discarded corn stalks was developed as a regenerable adsorbent for treating Tl-containing wastewater. The Tl adsorption capacity of Fe–Mn–Y doped biochar (FMYBC) was significantly enhanced compared to unmodified biochar. The IPD model accurately described Tl(I) adsorption on FMYBC, indicating that intraparticle diffusion is a key controlling step. Removal efficiency remained largely stable over a broad initial pH range of 3–13. Doping with rare earth elements markedly improved the adsorption performance of Fe<img>Mn modified biochar under acidic conditions. However, the presence of coexisting ions (Na<sup>+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup>) reduced FMYBC's Tl<sup>+</sup> adsorption capacity. After two adsorption–desorption cycles, MFYBC retained 86.4% of its initial Tl removal capacity, demonstrating good stability and regeneration potential. Based on XPS and FTIR analyses, the primary Tl(I) removal mechanisms include ion exchange, surface complexation, and oxidation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103171"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388143","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-06DOI: 10.1016/j.rechem.2026.103213
Mohamed Barhoumi , Nabil Zeiri , Moncef Said
{"title":"High-accuracy optical spectra prediction in 2D SiAs: A machine learning-enhanced first-principles approach","authors":"Mohamed Barhoumi , Nabil Zeiri , Moncef Said","doi":"10.1016/j.rechem.2026.103213","DOIUrl":"10.1016/j.rechem.2026.103213","url":null,"abstract":"<div><div>We present a machine learning-enhanced computational framework for predicting the optical properties of two-dimensional silicon arsenide (SiAs). By combining first-principles density functional theory (DFT) calculations with artificial neural networks (ANNs), decision trees (DTs), and random forest regression (RFR), we achieve accurate modeling of both absorption spectra and optical conductivity. Our results demonstrate that RFR delivers the highest quantitative accuracy (<span><math><mrow><msup><mrow><mi>R</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>=</mo><mn>1</mn><mo>.</mo><mn>000</mn></mrow></math></span>, MAE <span><math><mrow><mo>=</mo><mn>0</mn><mo>.</mo><mn>0005</mn></mrow></math></span>), while ANNs provide the most physically realistic continuous spectra. Although DTs provide useful interpretability, their generalization performance is inferior to that of the other approaches.</div><div>The machine learning models successfully reproduce all key features observed in the DFT calculations, including the prominent absorption peak at 5–6 eV. Detailed analysis of training dynamics reveals that ANNs maintain stable convergence over 500 epochs, while the ensemble approach of RFR effectively compensates for the overfitting tendencies inherent to individual DTs. This hybrid DFT-ML approach provides new insights into SiAs’ optoelectronic properties while establishing a generalizable workflow for accelerating the discovery of 2D materials with tailored optical responses.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103213"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387703","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-02DOI: 10.1016/j.rechem.2026.103188
Olayemi J. Fakayode , Sisonke Sigonya , Busisiwe P. Mabuea , Dieketseng Tsotetsi , Mokhotjwa S. Dhlamini , Pauline Ncube , Mokgaotsa J. Mochane , Bulelwa Ntsendana , Bakang M. Mothudi
{"title":"Determination of low glucose level using smart copper(II)oxide 2D-microelectronic sensor","authors":"Olayemi J. Fakayode , Sisonke Sigonya , Busisiwe P. Mabuea , Dieketseng Tsotetsi , Mokhotjwa S. Dhlamini , Pauline Ncube , Mokgaotsa J. Mochane , Bulelwa Ntsendana , Bakang M. Mothudi","doi":"10.1016/j.rechem.2026.103188","DOIUrl":"10.1016/j.rechem.2026.103188","url":null,"abstract":"<div><div>Hypoglycemia is an episode associated with very low glucose levels, which can be life-threatening. While research on high glucose levels related to diabetes is common, targeted critical low glucose level detection has received less attention. This study reports copper (II) oxide (CuO) micro-electronic leaflets as a smart sensor for monitoring critical low glucose levels in neutral aqueous solutions. The sensor exhibited a limit of detection (LOD) of about 2.43 × 10<sup>−3</sup> mol/L (2.43 mM, 43.78 mg/dL) in KCl solution and 81.2 × 10<sup>−6</sup> mol/L (81.2 μM, (1.46 mg/dL) in a complex medium containing ammonium phosphate, sodium chloride and sodium acetate (pH 7.12), important values for hypoglycemia, at an applied potential of +0.225 V and −0.05 V vs. Ag/AgCl (3 M KCl) respectively. In addition, a real-life body fluid sample was evaluated through spiking with a recovery of about 99.97%. Overall, the 2D-CuO nano-edge microstructures indicate potential for rapid and reliable glucose sensing in clinical and industrial food environments.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103188"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387765","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}
{"title":"The Nanoalchemy of nature: A critical review of biogenic and sustainable pathways in green nanotechnology","authors":"Arindam Saraf , Syed Burhan Geelani , Prasanta Das , Anuradha Jayaraman","doi":"10.1016/j.rechem.2026.103215","DOIUrl":"10.1016/j.rechem.2026.103215","url":null,"abstract":"<div><div>With an emphasis on biologically based, environmentally safe processes that follow the principles of green chemistry, this thorough review critically assesses contemporary green synthesis methods for nanomaterials. It draws attention to the limitations of traditional synthesis methods, which usually involve potentially hazardous materials, require a significant amount of energy, and produce harmful byproducts. The study explores the evolutionary role of several biological agents in the continuous production of a broad variety of nanoparticles (e.g., Ag, Au, ZnO, CuO, Fe), including plant extracts, microorganisms (bacteria, fungi, algae), and enzymes. This review focuses on biologically mediated nanoparticle synthesis; green physicochemical techniques are discussed only in relation to benchmark sustainability, mechanistic insight, and scalability. The fundamentals of nanoparticle creation are examined, along with the role that enzymes and phytochemicals play. The article also discusses important characterization techniques for evaluating the properties of green-synthesized nanoparticles, as well as their numerous uses in energy and sensor technologies, water treatment, air purification, soil remediation, antibacterial and medicinal applications, and among other applications. By highlighting its potential to promote scalable, low-toxicity, and financially viable solutions for global sustainable development in line with the UN Sustainable Development Goals (SDGs) and the circular economy, this study offers helpful advice for advancing green nanotechnology by identifying research gaps, scaling issues, and new opportunities.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103215"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388096","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-04DOI: 10.1016/j.rechem.2026.103208
Yuting Guan , Zishuo Ren , Xinmei Li , Man Lv , Zhenlong Zhao , Yayue Xue , Jinlong Li
{"title":"A review of perovskite catalysts for automotive exhaust soot conversion: Structure, activity and design strategies","authors":"Yuting Guan , Zishuo Ren , Xinmei Li , Man Lv , Zhenlong Zhao , Yayue Xue , Jinlong Li","doi":"10.1016/j.rechem.2026.103208","DOIUrl":"10.1016/j.rechem.2026.103208","url":null,"abstract":"<div><div>The soot particles in automobile exhaust are one of the main pollutants causing atmospheric pollution and posing health hazards to humans, and their efficient catalytic conversion is crucial for meeting increasingly stringent emission regulations. This review comprehensively summarizes recent advances in catalytic soot particles conversion, with a special focus on catalyst design, reaction mechanisms, and practical conversion processes. First, the unique advantages of perovskite catalysts are analyzed in detail, encompassing compositional tunability (A/B-site doping), modulation of electronic properties, structural design, and synthesis methodologies. Second, the reaction mechanisms of catalytic soot particles oxidation are thoroughly investigated research, specifically including: the formation and migration mechanisms of reactive oxygen species (O₂<sup>−</sup>, O<sup>−</sup>, O<sup>2−</sup>), physicochemical interactions at the soot-catalyst contact interface, and reaction pathways and kinetics. This review specifically dissects the key roles of lattice oxygen activity, oxygen vacancy concentration, and surface properties in perovskite catalysts in the reaction mechanisms. Ultimately, the forward-looking perspectives are provided regarding rational design principles, mechanistic research advancement, and prospects for scalable implementation of high-performance soot catalysts, particularly perovskite-based systems. This work aims to establish theoretical frameworks and practical guidelines for developing efficient, durable, and cost-effective catalytic soot particles conversion technologies, thereby advancing the eco-friendly evolution of automotive exhaust aftertreatment systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103208"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387705","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-06DOI: 10.1016/j.rechem.2026.103212
Yufeng Zhang , Xu Zhang , Xin Li , Min Zhong , Zhufeng Shao
{"title":"Marigold-flower-like CaIn2S4/TiO2 nanoheterostructures with dual vacancy defects enabling S-scheme charge transfer for superior photoelectrochemical and gas-sensing performance","authors":"Yufeng Zhang , Xu Zhang , Xin Li , Min Zhong , Zhufeng Shao","doi":"10.1016/j.rechem.2026.103212","DOIUrl":"10.1016/j.rechem.2026.103212","url":null,"abstract":"<div><div>The rational integration of CaIn<sub>2</sub>S<sub>4</sub> (CIS) nanosheets with TiO<sub>2</sub> nanorods was achieved via a facile hydrothermal method followed by calcination. This strategy enabled the fabrication of marigold flower-like CIS/TiO<sub>2</sub> nanoheterostructures enriched with dual vacancy defects, namely sulfur vacancies (V<sub>S</sub>) and oxygen vacancies (V<sub>O</sub>), under various CIS deposition conditions. Compared with the single-phase nanostructures of TiO<sub>2</sub> and CIS, the CIS/TiO<sub>2</sub> binary heterojunctions exhibited significantly enhanced photoelectrochemical and gas-sensing performances. These improvements are a direct reflection of the synergistic effect between the efficient V<sub>O</sub> mediated S-scheme charge transfer pathway and the large number of V<sub>S</sub> defects, together with abundant V<sub>S</sub> defects that provide favorable oxidation and reduction sites. In addition, this study proposes a self-consistent S-scheme interfacial charge transfer mechanism based on the results of femtosecond transient absorption and nanosecond time-resolved photoluminescence spectroscopy. Following this design principle, the optimized CIS/TiO<sub>2</sub>-60 nanocomposite achieved a photodegradation efficiency of 98.8% for methyl orange under UV–visible irradiation, representing enhancement factors of 6.3 and 4.6 relative to pristine TiO<sub>2</sub> and pure CIS, respectively. Simultaneously, the CIS/TiO<sub>2</sub>-60 heterostructure demonstrated remarkable NO<sub>2</sub> sensing performance at room temperature under UV–visible activation, with a sensitivity of 3.51-approximately 3.3, 1.5, 1.3, and 1.2 times higher than those of pristine TiO<sub>2</sub>, CIS/TiO<sub>2</sub>-20, CIS/TiO<sub>2</sub>-40, and CIS/TiO<sub>2</sub>-80, respectively. In addition, CIS/TiO<sub>2</sub>-60 exhibited the fastest response/recovery times (36.5 s / 49.3 s), outperforming pristine TiO<sub>2</sub> (51.5 s / 61.9 s). These results highlight that the synergistic effect arising from dual vacancy defects and the S-scheme CT process within the CIS/TiO<sub>2</sub> nanoheterojunction provides valuable insights and guidance for the design of high-performance materials for photocatalysis and gas-sensing.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103212"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387707","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-02-26DOI: 10.1016/j.rechem.2026.103168
Yaning Wang , Jin Yang , Kai Yang , Wen Zhou , Wenshuai Jiang
{"title":"Dual regulation by calcium ions and MXene: Enhanced methylene blue adsorption performance of reduced graphene oxide composite hydrogels","authors":"Yaning Wang , Jin Yang , Kai Yang , Wen Zhou , Wenshuai Jiang","doi":"10.1016/j.rechem.2026.103168","DOIUrl":"10.1016/j.rechem.2026.103168","url":null,"abstract":"<div><div>The 3D porous structure of graphene functional materials possessed characteristics such as high porosity and large specific surface area, enabling dye molecules to easily enter and diffuse within the 3D network, thereby emerging as a promising solution for treating dye wastewater pollution. In this study, reduced graphene oxide@MXene (RGO@MXene) composite hydrogels with a 3D porous structure were prepared using the hydrothermal reduction method with MXene and graphene oxide as raw materials, and their adsorption performance toward methylene blue (MB) was investigated. The RGO@MXene composite hydrogels doped with 20 wt% MXene exhibited the best removal efficiency for MB, showcasing excellent adsorption performance following the introduction of MXene. During the preparation of the composite hydrogels, the introduction of Ca<sup>2+</sup> as a cross-linking agent not only reduced the preparation time but also adjusted the specific surface area and pore size distribution of the hydrogel. Therefore, the RGO@MXene-CaCl<sub>2</sub> composite hydrogels achieved an MB removal rate of 86.25% within a shorter timeframe. The results indicated that the adsorption process conformed to the pseudo-second-order kinetic and Langmuir isotherm models and was heat-absorbing and spontaneous, and the RGO@MXene-CaCl<sub>2</sub> composite hydrogels had an adsorption capacity of up to 1568.6 mg·g<sup>−1</sup> for MB. This observation suggested that the adsorption process was influenced by various mechanisms such as external diffusion, surface adsorption, and internal diffusion. In addition, our study showed that the RGO@MXene-CaCl<sub>2</sub> composite hydrogels not only had better reusability, but also exhibited better adsorption for wastewater containing large amounts of inorganic salts.Our study further revealed that the microwave irradiation spectra of 3D RGO@MXene composite aerogels changed before and after MB adsorption, exhibiting characteristic features of RGO or MXene. This finding confirms the adsorption of MB, suggesting a potential new method for its detection. This research demonstrates promising applications in both dye wastewater treatment and the detection of MB.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103168"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387754","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-02-27DOI: 10.1016/j.rechem.2026.103192
Ahmed K. Kammoun , Alaa Khedr , Michael Gamal Fawzy , Ebraam B. Kamel
{"title":"Merging green chemistry with spectrophotometry: Univariate vs. multivariate assessment of a novel triple antihypertensive combination, amlodipine, telmisartan, and indapamide","authors":"Ahmed K. Kammoun , Alaa Khedr , Michael Gamal Fawzy , Ebraam B. Kamel","doi":"10.1016/j.rechem.2026.103192","DOIUrl":"10.1016/j.rechem.2026.103192","url":null,"abstract":"<div><div>A smart, accurate, and eco-friendly spectrophotometric platforms were designed for the concurrent determination of amlodipine besylate (AML), indapamide (IND), and telmisartan (TEL) in their combined pharmaceutical formulation. These antihypertensive agents are frequently co-administered due to their complementary mechanisms of action: AML, a calcium channel blocker, induces vasodilation; IND, a thiazide-like diuretic, promotes natriuresis and reduces plasma volume; while TEL, an angiotensin II receptor blocker (ARB), inhibits vasoconstriction and aldosterone secretion. The combination offers a synergistic effect in managing essential hypertension, especially in patients requiring multidrug therapy. Two well-established spectrophotometric platforms, Fourier self-deconvolution (FSD) and Third derivative (D<sup>1</sup>), are introduced to resolve and accurately quantify a captivating tertiary mixture effectively. These methods were developed for simultaneous determination of the three drugs over a concentration range of 2–40 μg/mL for AML, 2–20 μg/mL for IND, and 2–45 μg/mL for TELIn addition to the univariate approaches, two multivariate chemometric models, Partial Least Squares (PLS) and Principal Component Regression (PCR) were successfully constructed for the concurrent estimation of the studied drugs. The predictive capabilities of these models were confirmed, showing root mean square error of prediction (RMSEP) values within the range of 0.0749 to 0.4535, indicating high model accuracy. The selectivity of the proposed spectrophotometric and chemometric methods was verified through the analysis of laboratory-prepared mixtures containing varying ratios of the investigated drugs, as well as their commercial dosage form. To ensure environmental compliance, the greenness profile of the developed procedures was evaluated using multiple assessment tools, including the spider diagram and the Modified Green Analytical Procedure Index (MoGAPI), both of which confirmed the eco-friendly nature of the methods. The proposed techniques were validated in accordance with the International Council for Harmonisation (ICH) guidelines to confirm their reliability. Furthermore, the accuracy of the developed methods was assessed using the standard addition technique. Statistical comparison of the obtained results with those from reported HPLC methods revealed no significant difference at a confidence level of <em>p</em> = 0.05.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103192"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387767","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}