Journal of Chromatography A最新文献

Corrigendum to "Cyanuric chloride-modified dendritic SiO₂ nanoparticle for switch-on fluorescence monitoring and dispersive solid-phase extraction of isoquinoline alkaloids" [Journal of Chromatography A 1739 (2025) 465520].

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-08 DOI: 10.1016/j.chroma.2025.465849

Liang Qi, Xinting Zhang, Ying Gao, Pin Gong, Jian-Wu Xie

引用次数: 0

PolyCrit: An Online Collaborative Platform for Polymer Characterization

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-07 DOI: 10.1016/j.chroma.2025.465821

Brinton King Eldridge, Dillon T.A. Baker, Yongmei Wang

{"title":"PolyCrit: An Online Collaborative Platform for Polymer Characterization","authors":"Brinton King Eldridge, Dillon T.A. Baker, Yongmei Wang","doi":"10.1016/j.chroma.2025.465821","DOIUrl":"10.1016/j.chroma.2025.465821","url":null,"abstract":"<div><div>Polymer liquid chromatography at critical conditions (LCCC) is a chromatographic separation condition achieved by carefully balancing the interaction of a polymer with stationary and mobile phases to make the elution time of a polymer in chromatography independent of its molecular weight. By removing the dependence of elution time on polymer molecular weight, the LCCC then allows separation of polymer samples on the basis of secondary differences, such as topology, branching, and end-group functionality, that are otherwise difficult to resolve. Despite its potential, LCCC remains under-employed due to the complexity of its optimization and the scattered nature of existing data. To address these challenges, we developed <span><span><em>PolyCrit</em></span><svg><path></path></svg></span>, a database that organizes 428 critical chromatography conditions (characterized by 33 parameters) into a searchable and accessible online platform. <span><span><em>PolyCrit</em></span><svg><path></path></svg></span> centralizes decades of literature, providing detailed information on polymers, solvents, stationary phases, and chromatographic parameters. It features a quality scoring system to ensure data reliability and supports contributions from the research community through a validation process. By curating experimental critical conditions, <span><span><em>PolyCrit</em></span><svg><path></path></svg></span> reduces the need for extensive literature searches to utilize the powerful chromatographic technique. Additionally, <span><span><em>PolyCrit</em></span><svg><path></path></svg></span> invites current researchers to contribute to the database by submitting their own work. It can be found at <span><span>https://lccc.ywangcomp.org</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465821"},"PeriodicalIF":3.8,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592874","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

Electric field-assisted synthesis of molecularly imprinted microelectrode for specific extraction of triazoles before quantification with HPLC

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-07 DOI: 10.1016/j.chroma.2025.465860

Lingxin Zheng, Lei Wang, Min Lu, Xiaojia Huang

{"title":"Electric field-assisted synthesis of molecularly imprinted microelectrode for specific extraction of triazoles before quantification with HPLC","authors":"Lingxin Zheng, Lei Wang, Min Lu, Xiaojia Huang","doi":"10.1016/j.chroma.2025.465860","DOIUrl":"10.1016/j.chroma.2025.465860","url":null,"abstract":"<div><div>Selective isolation and extraction is significant in the accurate monitoring of triazoles residuals in complex samples. In this connection, electric field reinforced solid-phase microextraction (ER-SPME) based on molecularly imprinted microelectrode (MIM) was developed for the specific capture of triazoles in environmental water and fruit juice samples prior to HPLC quantification. Using triadimenol (TRN) and acrylic acid as template and functional monomer, respectively, <em>in-situ</em> polymerization technique under the assistance of electric field was employed to conveniently prepare MIM. Results uncovered that the application of electric field during the polymerization procedure favored the improvement of specific recognition performance of MIM. In addition, the exertion of electric field at adsorption and desorption steps reinforced the extraction performance and shortened extraction duration. Chemical interactions played the key role in the adsorption and the extraction process belonged to single-layer adsorption. Selective adsorption behaviors and specific capture mechanism under electric field of MIM@ER-SPME towards TRN and its structural analogues were investigated in detail. After optimization of MIM@ER-SPME parameters, sensitive and reliable method for the monitoring of triazoles residuals in water and fruit juice samples was established. The achieved limits of detection (LODs) for water and juice samples were 0.011–0.022 μg/L and 0.014–0.097 μg/L, respectively. In comparison with documentary techniques, the established method exhibited satisfactory anti-interference performance, low LODs, high cost-effectiveness, superior reproducibility and low consumption of organic solvent in selective capture and determination of trace triazoles in actual samples.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465860"},"PeriodicalIF":3.8,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579806","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

Reinforcement learning for automated method development in liquid chromatography: insights in the reward scheme and experimental budget selection

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-06 DOI: 10.1016/j.chroma.2025.465845

Leon E. Niezen , Pieter J.K. Libin , Deirdre Cabooter , Gert Desmet

{"title":"Reinforcement learning for automated method development in liquid chromatography: insights in the reward scheme and experimental budget selection","authors":"Leon E. Niezen , Pieter J.K. Libin , Deirdre Cabooter , Gert Desmet","doi":"10.1016/j.chroma.2025.465845","DOIUrl":"10.1016/j.chroma.2025.465845","url":null,"abstract":"<div><div>Chromatographic problem solving, commonly referred to as method development (MD), is hugely complex, given the many operational parameters that must be optimized and their large effect on the elution times of individual sample compounds. Recently, the use of reinforcement learning has been proposed to automate and expedite this process for liquid chromatography (LC). This study further explores deep reinforcement learning (RL) for LC method development. Given the large training budgets required, an <em>in-silico</em> approach was taken to train several Proximal Policy Optimization (PPO) agents. High-performing PPO agents were trained using sparse rewards (=rewarding only when all sample components were fully separated) and large experimental budgets. Strategies like frame stacking or long short-term memory networks were also investigated to improve the agents further. The trained agents were benchmarked against a Bayesian Optimization (BO) algorithm using a set of 1000 randomly-composed samples. Both algorithms were tasked with finding gradient programs that fully resolved all compounds in the samples, using a minimal number of experiments. When the number of parameters to tune was limited (single-segment gradient programs) PPO required on average, 1 to 2 fewer experiments, but did not outperform BO with respect to the number of solutions found, with PPO and BO solving 17% and 19% of the most challenging samples, respectively. However, PPO excelled at more complex tasks involving a higher number of parameters. As an example, when optimizing a five-segment gradient PPO solved 31% of samples, while BO solved 24% of samples.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465845"},"PeriodicalIF":3.8,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143593028","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

Application of hair analysis in the monitoring of abuse of β-agonists: A review

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-05 DOI: 10.1016/j.chroma.2025.465846

Suo Decheng , Fan Xia , Su Xiaoou , Wang Peilong , Wang Ruiguo , Li Yang , Zhang Wei , Xiao Zhimin

引用次数: 0

Modeling and experimental evaluation of biphasic enantioselective liquid-liquid extraction of racemic equol

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-05 DOI: 10.1016/j.chroma.2025.465844

Zhihong Yan , Chenggong Zhou , Kexin Zhou, Yan Zhang, Genlin Sun

{"title":"Modeling and experimental evaluation of biphasic enantioselective liquid-liquid extraction of racemic equol","authors":"Zhihong Yan , Chenggong Zhou , Kexin Zhou, Yan Zhang, Genlin Sun","doi":"10.1016/j.chroma.2025.465844","DOIUrl":"10.1016/j.chroma.2025.465844","url":null,"abstract":"<div><div>The enantiomeric separation of chiral drugs remains a challenge for the pharmaceutical industry as the pharmacological activities of different isomers may differ, which can cause incalculable secondary effects in the diseases treatment. The highlight of this study is to develop a biphasic recognition chiral extraction (BRCE) platform utilized tartaric acids (TAs) and chiral ionic liquids (CILs) as the synergistic hydrophilic and hydrophobic chiral additives to enhance the extraction performance. The BRCE systems such as organic solvents, type and concentration of chiral additives, initial concentration of equol, extraction temperature, aqueous pH has been systematically investigated. The superior enantioselectivity (<em>α</em>) value of 2.55 was achieved at the initial equol concentration of 2 mmol/L, the aqueous pH of 7.5, extraction temperature of 25 °C, and the ratio of 1:1 of [Bmim][L-Trp] to [D-di-isopropyl-tartrate], which is remarkably better than other previous extraction systems. In particular, the density functional theory (DFT) method was used to explain the extraction performance from the perspective of interaction energy. Overall, this work provides guidance on screening cooperative chiral additives for construction of an enhanced BRCE platform not only for separating equol enantiomers but also task-specific applications.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465844"},"PeriodicalIF":3.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579804","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

Comprehensive IC-ICP-MS analysis of polyphosphonates and their transformation products

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-04 DOI: 10.1016/j.chroma.2025.465843

Mathis Athmer , Anna M. Röhnelt , Torben J. Maas , Stefan B. Haderlein , Uwe Karst

{"title":"Comprehensive IC-ICP-MS analysis of polyphosphonates and their transformation products","authors":"Mathis Athmer , Anna M. Röhnelt , Torben J. Maas , Stefan B. Haderlein , Uwe Karst","doi":"10.1016/j.chroma.2025.465843","DOIUrl":"10.1016/j.chroma.2025.465843","url":null,"abstract":"<div><div>Polyphosphonates (PPs) are increasingly used in detergents and as antiscalants in Europe, with an estimated 18,600 tons annually entering surface waters. Aminopolyphosphonates (APPs) can be readily transformed by environmental processes, contrary to previous beliefs about PP stability during wastewater treatment. Together with the identification of glyphosate as a minor transformation product (TP) of the widely used diethylenetriamine penta(methylenephosphonate) (DTPMP), this necessitates further detailed APP transformation studies. A novel speciation analysis method for phosphonates and several potential phosphorus-containing TPs was developed using a rapid ion chromatographic (IC) separation and element-specific detection by inductively coupled plasma-triple quadrupole-mass spectrometry (ICP-TQ-MS). Chromatographic separation was optimised with a five-step gradient, allowing the simultaneous analysis of a wide range of analytes with varying sizes and numbers of negative charges within a single chromatographic run. Nine phosphorus species including APPs, PPs, glyphosate, aminomethylphosphonic acid (AMPA) and phosphate can be analysed within a run time of 205 seconds. Excellent species-specific detection limits in the range of 0.06 to 0.73 µg/L of phosphorus were reached. Unidentified TPs could also be quantified by using a species-unspecific calibration approach to close the phosphorus mass balance (PMB). The method's applicability was successfully demonstrated by monitoring DTPMP transformation with MnO<sub>2</sub> under environmentally relevant conditions. DTPMP and its TPs were identified and quantified over the course of the transformation experiment with PMB values ≥73 %. This rapid, straightforward, robust and highly sensitive approach offers an effective means of quantifying (aminopoly)phosphonates and their TPs, contributing to a better understanding of their environmental fate and impact.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465843"},"PeriodicalIF":3.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578985","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

Application of Physics-Informed Neural Networks to predict concentration profiles in gradient liquid chromatography

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-03 DOI: 10.1016/j.chroma.2025.465831

Filip Rękas , Marcin Chutkowski , Krzysztof Kaczmarski

{"title":"Application of Physics-Informed Neural Networks to predict concentration profiles in gradient liquid chromatography","authors":"Filip Rękas , Marcin Chutkowski , Krzysztof Kaczmarski","doi":"10.1016/j.chroma.2025.465831","DOIUrl":"10.1016/j.chroma.2025.465831","url":null,"abstract":"<div><div>Chromatography is one of the key methods in the analysis of mixture compositions, in the testing of chemical purity, as well as in the production of highly pure compounds. For this reason, it finds an important place in many industries. Currently, one of the most widely used techniques is gradient liquid chromatography (GLC), which offers improved elution ability of the analytes. Experimental determination of optimal separation parameters with GLC is tedious, hence various numerical methods are used to optimize these processes. Recently, Physics-Informed Neural Networks (PINNs) have emerged as an alternative to classical numerical methods since they can also serve as a tool for solving partial differential equations (PDEs). The main concept of the PINN, apart from the ability to detect hidden and complex relationships between variables through machine learning, is to reach consistency with the governing physical laws by using a loss function that takes PDEs into account, which allows to obtain the results with better accuracy. In the paper, two PINN models are proposed, based on datasets obtained from numerical solutions of the equilibrium dispersive (ED) chromatography column model. After training and testing phases, the models are able to predict the concentration profiles under linear and nonlinear GLC conditions with more than satisfactory accuracy. The first model (model A1) was tested under linear GLC conditions, with variable inlet concentration or injection time, while the second model (model A2) was validated both under linear and nonlinear GLC modes and with variable axial dispersion and mass transport resistances.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465831"},"PeriodicalIF":3.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562416","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 3D-printed high-hardness die steel microchip GC column: 3-meter long, low-cost, and exhibiting superior separation performance 三维打印高硬度模具钢微芯片气相色谱柱：3 米长，成本低，分离性能优越

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-03 DOI: 10.1016/j.chroma.2025.465842

Yuyu Wei, Hu Meng , Liang Feng

{"title":"A 3D-printed high-hardness die steel microchip GC column: 3-meter long, low-cost, and exhibiting superior separation performance","authors":"Yuyu Wei, Hu Meng , Liang Feng","doi":"10.1016/j.chroma.2025.465842","DOIUrl":"10.1016/j.chroma.2025.465842","url":null,"abstract":"<div><div>In this work, a 3D-printed metal column engineered specifically for micro gas chromatography applications was developed, and an in-depth characterization of its performance and gas separation capabilities were conducted. A microchip gas chromatography column, with dimensions 7.0 × 7.0 × 0.2 cm, was fabricated via Direct Metal Laser Sintering (DMLS) technology using die steel powder. The column incorporates a 3-meter-long circular spiral channel, possessing an internal diameter of 500 μm, and employs OV-1 as the stationary phase. To enable efficient heating, a ceramic plate was affixed to one side of the column. The entire assembly weighs 118 g, facilitating the flexible adjustment of column length in a series configuration, thereby enhancing the analysis of complex mixtures. The column exhibited outstanding separation capabilities across mixtures encompassing ketones, aromatics, alkanes, and alcohols, demonstrating consistent repeatability. Notably, it enabled rapid temperature programming at an impressive rate of 120 °C/min within the boiling point spectrum spanning of C<sub>6</sub> to C<sub>18</sub>, while maintaining its superior separation performance. This innovative design has achieved remarkable success in separating Benzene Toluene Ethylbenzene & Xylene (BTEX), volatile organic compounds (VOCs), and gasoline, thereby spotlighting its exceptional separation efficiency. Moreover, it offers a viable solution to the prevalent challenges commonly faced by microchip columns, including manufacturing complexity, low repeatability, and high production costs. Significantly, it stands as the longest chromatography column currently employing 3D printing technology for micro gas chromatography and provides significant insights into optimizing column length through the construction of large-curvature channels on a constrained planar substrate.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465842"},"PeriodicalIF":3.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579805","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

Effect of magnetized solvent on the porosity of magnetic graphene oxide@zirconium-based metal-organic framework sorbent for efficient extraction of remdesivir

IF 3.8 2区化学

Journal of Chromatography A Pub Date : 2025-03-02 DOI: 10.1016/j.chroma.2025.465839

Maryam Asefi, Amirhassan Amiri, Mostafa Gholizadeh

{"title":"Effect of magnetized solvent on the porosity of magnetic graphene oxide@zirconium-based metal-organic framework sorbent for efficient extraction of remdesivir","authors":"Maryam Asefi, Amirhassan Amiri, Mostafa Gholizadeh","doi":"10.1016/j.chroma.2025.465839","DOIUrl":"10.1016/j.chroma.2025.465839","url":null,"abstract":"<div><div>In this study, the effect of magnetized solvent on the synthesis and properties of magnetic graphene oxide@UiO-66 (MGO@UiO-66) nanocomposite as sorbent was investigated. The prepared sorbent was used for the magnetic solid-phase extraction (MSPE) of remdesivir drug from water and plasma samples. The extracted remdesivir was quantitatively determined by high-performance liquid chromatography with a photodiode array detector (HPLC-PDA). The MGO@UiO-66 sorbents were characterized using various techniques such as Fourier-transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FE-SEM), Brauer-emmett-teller analysis (BET), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX) and vibrating-sample magnetometry. The optimization of extraction parameters such as desorption solvent and its volume, sorbent amount, pH, desorption conditions, and extraction time were investigated and studied. Under the optimized conditions, the calibration plot for remdesivir was linear within the range of 0.1–300 ng mL<sup>−1</sup> and limits of detection (0.03 ng mL<sup>–1</sup>). The MSPE-HPLC-PDA method showed good extraction recovery and relative standard deviations (RSD%) in the range of 95.5–99.5 % and 3.8–4.7 %, respectively. Furthermore, the method that was effectively utilized to analyze remdesivir in water and plasma samples, resulted in relative recoveries ranging from 95.5 % to 99.3 %.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1748 ","pages":"Article 465839"},"PeriodicalIF":3.8,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548476","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