Pub Date : 2025-02-01Epub Date: 2024-09-28DOI: 10.1016/j.jinorgbio.2024.112746
Mark F Reynolds
{"title":"Corrigendum to \"New insights into the O<sub>2</sub>-sensing mechanism of FixL and other gas sensing heme proteins\" [Journal of Inorganic Biochemistry 259 (2024) 112642].","authors":"Mark F Reynolds","doi":"10.1016/j.jinorgbio.2024.112746","DOIUrl":"10.1016/j.jinorgbio.2024.112746","url":null,"abstract":"","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":" ","pages":"112746"},"PeriodicalIF":3.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142338548","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}
Pub Date : 2025-02-01Epub Date: 2024-12-02DOI: 10.1016/j.aap.2024.107844
Zeke Ahern, Paul Corry, Mohammadali Shirazi, Alexander Paz
A common and challenging data and modeling aspect in crash analysis is unobserved heterogeneity, which is often handled using random parameters and special distributions such as Lindley. Random parameters can be estimated with respect to each observation for the entire dataset, and grouped across segments of the dataset, with variable means, or variable variances. The selection of the best approach to handle unobserved heterogeneity depends on the data characteristics and requires the corresponding hypothesis testing. In addition to dealing with unobserved heterogeneity, crash frequency modeling often requires explicit consideration of functional forms, transformations, and identification of likely contributing factors. During model estimation, it is important to consider multiple objectives such as in- and out-of-sample goodness-of-fit to generate reliable and transferable insights. Taking all of these aspects and objectives into account simultaneously represents a very large number of modeling decisions and hypothesis testing. Limited testing and model development may lead to bias and missing relevant specifications with important insights. To address these challenges, this paper proposes a comprehensive optimization framework, underpinned by a mathematical programming formulation, for systematic hypothesis testing considering simultaneously multiple objectives, unobserved heterogeneity, grouped random parameters, functional forms, transformations, heterogeneity in means, and the identification of likely contributing factors. The proposed framework employs a variety of metaheuristic solution algorithms to address the complexity and non-convexity of the estimation and optimization problem. Several metaheuristics were tested including Simulated Annealing, Differential Evolution and Harmony Search. Harmony Search provided convergence with low sensitivity to the choice of hyperparameters. The effectiveness of the framework was evaluated using three real-world data sets, generating sound and consistent results compared to the corresponding published models. These results demonstrate the ability of the proposed framework to efficiently estimate sound and parsimonious crash data count models while reducing costs associated with time and required knowledge, bias, and sub-optimal solutions due to limited testing. To support experimental testing for analysts and modelers, the Python package "MetaCountRegressor," which includes algorithms and software, is available on PyPi.
{"title":"A comprehensive multi-objective framework for the estimation of crash frequency models.","authors":"Zeke Ahern, Paul Corry, Mohammadali Shirazi, Alexander Paz","doi":"10.1016/j.aap.2024.107844","DOIUrl":"10.1016/j.aap.2024.107844","url":null,"abstract":"<p><p>A common and challenging data and modeling aspect in crash analysis is unobserved heterogeneity, which is often handled using random parameters and special distributions such as Lindley. Random parameters can be estimated with respect to each observation for the entire dataset, and grouped across segments of the dataset, with variable means, or variable variances. The selection of the best approach to handle unobserved heterogeneity depends on the data characteristics and requires the corresponding hypothesis testing. In addition to dealing with unobserved heterogeneity, crash frequency modeling often requires explicit consideration of functional forms, transformations, and identification of likely contributing factors. During model estimation, it is important to consider multiple objectives such as in- and out-of-sample goodness-of-fit to generate reliable and transferable insights. Taking all of these aspects and objectives into account simultaneously represents a very large number of modeling decisions and hypothesis testing. Limited testing and model development may lead to bias and missing relevant specifications with important insights. To address these challenges, this paper proposes a comprehensive optimization framework, underpinned by a mathematical programming formulation, for systematic hypothesis testing considering simultaneously multiple objectives, unobserved heterogeneity, grouped random parameters, functional forms, transformations, heterogeneity in means, and the identification of likely contributing factors. The proposed framework employs a variety of metaheuristic solution algorithms to address the complexity and non-convexity of the estimation and optimization problem. Several metaheuristics were tested including Simulated Annealing, Differential Evolution and Harmony Search. Harmony Search provided convergence with low sensitivity to the choice of hyperparameters. The effectiveness of the framework was evaluated using three real-world data sets, generating sound and consistent results compared to the corresponding published models. These results demonstrate the ability of the proposed framework to efficiently estimate sound and parsimonious crash data count models while reducing costs associated with time and required knowledge, bias, and sub-optimal solutions due to limited testing. To support experimental testing for analysts and modelers, the Python package \"MetaCountRegressor,\" which includes algorithms and software, is available on PyPi.</p>","PeriodicalId":6926,"journal":{"name":"Accident; analysis and prevention","volume":"210 ","pages":"107844"},"PeriodicalIF":5.7,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-11-26DOI: 10.1016/j.imlet.2024.106947
Aya Miyazaki, Sumito Yoshida, Yohei Takeda, Utano Tomaru, Misako Matsumoto, Tsukasa Seya
Radiation therapy (RT) rarely induces tumor regression at untreated metastatic sites, the so-called abscopal effect. A syngeneic tumor (EG7) transplanted into a Th1-dominant mouse strain (C57BL/6) regressed significantly on the treated side and less on the contralateral side after RT. Additional subcutaneous administration of ARNAX, a non-inflammatory adjuvant, further accelerated tumor regression on the untreated side. This suggests that ARNAX after RT significantly enhances the tumor regression effect on the irrelevant tumor. Based on this setting, we next observed similar tumor shrinkage after RT and ARNAX by transplanting syngeneic breast cancer tumors (4T1) into a Th2-dominant mouse strain (BALB/c). The results were as follows: 1. ARNAX enhanced RT-mediated tumor shrinkage comparable to polyI:C; 2. In the Th2 mouse strain, little tumor regression occurred on the untreated side compared to tumor regression on the treated side after RT alone; 3. RT+ARNAX treatment caused additive regression on the treated side and induced slight tumor regression on the untreated side; 4. PD-L1 antibody + RT combination therapy caused tumor regression and further induced additive regression with ARNAX; 5. The combination of RT and ARNAX reduced the number and volume of lung metastases compared to RT alone. However, tumor regression was not always accompanied by a significant prolongation of survival in the mice receiving our regimen and protocol (one 10Gy radiation and a single ARNAX treatment). In conclusion, RT therapy promoted abscopal tumor regression in both Th2 and Th1 models with the addition of the non-inflammatory adjuvant ARNAX.
{"title":"Th1 adjuvant ARNAX, in combination with radiation therapy, enhances tumor regression in mouse tumor-implant models.","authors":"Aya Miyazaki, Sumito Yoshida, Yohei Takeda, Utano Tomaru, Misako Matsumoto, Tsukasa Seya","doi":"10.1016/j.imlet.2024.106947","DOIUrl":"10.1016/j.imlet.2024.106947","url":null,"abstract":"<p><p>Radiation therapy (RT) rarely induces tumor regression at untreated metastatic sites, the so-called abscopal effect. A syngeneic tumor (EG7) transplanted into a Th1-dominant mouse strain (C57BL/6) regressed significantly on the treated side and less on the contralateral side after RT. Additional subcutaneous administration of ARNAX, a non-inflammatory adjuvant, further accelerated tumor regression on the untreated side. This suggests that ARNAX after RT significantly enhances the tumor regression effect on the irrelevant tumor. Based on this setting, we next observed similar tumor shrinkage after RT and ARNAX by transplanting syngeneic breast cancer tumors (4T1) into a Th2-dominant mouse strain (BALB/c). The results were as follows: 1. ARNAX enhanced RT-mediated tumor shrinkage comparable to polyI:C; 2. In the Th2 mouse strain, little tumor regression occurred on the untreated side compared to tumor regression on the treated side after RT alone; 3. RT+ARNAX treatment caused additive regression on the treated side and induced slight tumor regression on the untreated side; 4. PD-L1 antibody + RT combination therapy caused tumor regression and further induced additive regression with ARNAX; 5. The combination of RT and ARNAX reduced the number and volume of lung metastases compared to RT alone. However, tumor regression was not always accompanied by a significant prolongation of survival in the mice receiving our regimen and protocol (one 10Gy radiation and a single ARNAX treatment). In conclusion, RT therapy promoted abscopal tumor regression in both Th2 and Th1 models with the addition of the non-inflammatory adjuvant ARNAX.</p>","PeriodicalId":13413,"journal":{"name":"Immunology letters","volume":" ","pages":"106947"},"PeriodicalIF":3.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142739251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The efficiency of photoelectrochemical (PEC) water splitting is hindered by the slow kinetics of the oxygen evolution reaction (OER). This study developed a composite photoanode for water oxidation by incorporating ternary LDHs (ZnCoAl-LDH) onto Ti-Fe2O3 as a cocatalyst. The ZnCoAl-LDH/Ti-Fe2O3 photoanode achieved a photocurrent density of 3.51 mA/cm2 at 1.23 V vs. RHE, which is 9.8 times higher than that of bare Ti-Fe2O3. Through a series of characterizations, the synergistic effects among the three metals were revealed. Furthermore, the addition of Zn can induce the formation of more high-valent Co, increasing the conductivity of CoAl-LDH and significantly reducing the surface charge transfer resistance. These advantages significantly enhance the injection efficiency of ZnCoAl-LDH/Ti-Fe2O3 (82 %), thereby accelerating the OER kinetics of Ti-Fe2O3. Our work introduces new approaches for selecting photoelectrochemical cocatalysts and designing high-performance photoanodes for water splitting.
{"title":"Coupling multifunctional ZnCoAl-layered double hydroxides on Ti-Fe<sub>2</sub>O<sub>3</sub> photoanode for efficient photoelectrochemical water oxidation.","authors":"Haiyang Cheng, Kaikai Ba, Yunan Liu, Yanhong Lin, Dejun Wang, Tengfeng Xie","doi":"10.1016/j.jcis.2024.10.036","DOIUrl":"10.1016/j.jcis.2024.10.036","url":null,"abstract":"<p><p>The efficiency of photoelectrochemical (PEC) water splitting is hindered by the slow kinetics of the oxygen evolution reaction (OER). This study developed a composite photoanode for water oxidation by incorporating ternary LDHs (ZnCoAl-LDH) onto Ti-Fe<sub>2</sub>O<sub>3</sub> as a cocatalyst. The ZnCoAl-LDH/Ti-Fe<sub>2</sub>O<sub>3</sub> photoanode achieved a photocurrent density of 3.51 mA/cm<sup>2</sup> at 1.23 V vs. RHE, which is 9.8 times higher than that of bare Ti-Fe<sub>2</sub>O<sub>3</sub>. Through a series of characterizations, the synergistic effects among the three metals were revealed. Furthermore, the addition of Zn can induce the formation of more high-valent Co, increasing the conductivity of CoAl-LDH and significantly reducing the surface charge transfer resistance. These advantages significantly enhance the injection efficiency of ZnCoAl-LDH/Ti-Fe<sub>2</sub>O<sub>3</sub> (82 %), thereby accelerating the OER kinetics of Ti-Fe<sub>2</sub>O<sub>3</sub>. Our work introduces new approaches for selecting photoelectrochemical cocatalysts and designing high-performance photoanodes for water splitting.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"679 Pt A","pages":"1117-1126"},"PeriodicalIF":9.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142454804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-10-14DOI: 10.1016/j.jcis.2024.10.062
Zhu Liu, Pengshu Yi, Longli Ma, Yuhang Yuan, Yuan Wang, Chuming Ye, Mingxin Ye, Jianfeng Shen
The practical application of aqueous zinc-ion batteries (AZBs) as attractive energy storage devices is severely hampered by the uncontrollable zinc dendrite growth on the metal anode. Here, a lightweight and flexible free-standing membrane of MXene/Ag nanowires (AgNWs) was synthesized via vacuum filtration to support the zinc anode. The 3D cross-linked network structure provides ample space for densely packed zinc electrodeposition. Zincophilic AgNWs that exhibit a low lattice plane mismatch with zinc lower the nucleation barrier for zinc, inducing uniform nucleation and lateral growth of zinc on the substrate. In addition, the 3D network framework effectively reduces the local current density and area capacity of the anode, creating a uniform electric field that is not conducive to zinc dendrite formation. Consequently, the highly reversible Zn@MXene/AgNWs composite anode exhibits long cycle stability of 1000 h at 2.0 mA cm-2, 1.0 mAh cm-2 in the symmetrical battery. The full battery assembled with a sodium vanadate (NVO) cathode demonstrates excellent rate performance and long cycle life (2000 cycles at 5.0 A/g). The design of zincophilic hosts with high lattice plane matching provides a promising strategy for realizing dendrite-free zinc anodes for AZBs.
{"title":"Zincophilic host with lattice plane matching enables stable zinc anodes in aqueous zinc-ion batteries.","authors":"Zhu Liu, Pengshu Yi, Longli Ma, Yuhang Yuan, Yuan Wang, Chuming Ye, Mingxin Ye, Jianfeng Shen","doi":"10.1016/j.jcis.2024.10.062","DOIUrl":"10.1016/j.jcis.2024.10.062","url":null,"abstract":"<p><p>The practical application of aqueous zinc-ion batteries (AZBs) as attractive energy storage devices is severely hampered by the uncontrollable zinc dendrite growth on the metal anode. Here, a lightweight and flexible free-standing membrane of MXene/Ag nanowires (AgNWs) was synthesized via vacuum filtration to support the zinc anode. The 3D cross-linked network structure provides ample space for densely packed zinc electrodeposition. Zincophilic AgNWs that exhibit a low lattice plane mismatch with zinc lower the nucleation barrier for zinc, inducing uniform nucleation and lateral growth of zinc on the substrate. In addition, the 3D network framework effectively reduces the local current density and area capacity of the anode, creating a uniform electric field that is not conducive to zinc dendrite formation. Consequently, the highly reversible Zn@MXene/AgNWs composite anode exhibits long cycle stability of 1000 h at 2.0 mA cm<sup>-2</sup>, 1.0 mAh cm<sup>-2</sup> in the symmetrical battery. The full battery assembled with a sodium vanadate (NVO) cathode demonstrates excellent rate performance and long cycle life (2000 cycles at 5.0 A/g). The design of zincophilic hosts with high lattice plane matching provides a promising strategy for realizing dendrite-free zinc anodes for AZBs.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"679 Pt A","pages":"1231-1241"},"PeriodicalIF":9.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142454822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-11-12DOI: 10.1016/j.talanta.2024.127210
Yaling Su, Zhongsheng Xu, Jiemin Wang, Jing Qian, Cong Liu, Junqi Shi, Wei Liu, Xiaoli An, Wenwu Qin, Yun Liu
Liver cancer seriously threatens the health of human beings. Studies have found that esterase is overexpressed in liver cancer cells. Therefore, esterase can be one of the biomarkers of liver cancer. Previous literature studies have shown that the structures of fluorescent probe detection groups significantly impact the probes themselves and enzyme detection. In this paper, three "off-on" esterase-activated fluorescent probes (RHO-1, RHO-2 and RHO-3) with different length of the carbon chains of the detection groups were designed and synthesized. Density functional theory (DFT) calculation and Michaelis-Menten equations were applied to study the optical properties and affinity with esterase of the probes. Compared with RHO-1 and RHO-2, RHO-3 showed superior optical properties and affinity with esterase. Subsequently, RHO-3 was further used to detect esterase activity in vitro and in vivo. RHO-3 was the first esterase-activated fluorescent probe applied to image-guided diagnosis and surgical resection of liver cancer. It was expected to be a promising molecular imaging diagnostic tool in clinical applications.
{"title":"Design and synthesis of esterase-activated fluorescent probe for diagnosis and surgical guidance of liver cancer.","authors":"Yaling Su, Zhongsheng Xu, Jiemin Wang, Jing Qian, Cong Liu, Junqi Shi, Wei Liu, Xiaoli An, Wenwu Qin, Yun Liu","doi":"10.1016/j.talanta.2024.127210","DOIUrl":"10.1016/j.talanta.2024.127210","url":null,"abstract":"<p><p>Liver cancer seriously threatens the health of human beings. Studies have found that esterase is overexpressed in liver cancer cells. Therefore, esterase can be one of the biomarkers of liver cancer. Previous literature studies have shown that the structures of fluorescent probe detection groups significantly impact the probes themselves and enzyme detection. In this paper, three \"off-on\" esterase-activated fluorescent probes (RHO-1, RHO-2 and RHO-3) with different length of the carbon chains of the detection groups were designed and synthesized. Density functional theory (DFT) calculation and Michaelis-Menten equations were applied to study the optical properties and affinity with esterase of the probes. Compared with RHO-1 and RHO-2, RHO-3 showed superior optical properties and affinity with esterase. Subsequently, RHO-3 was further used to detect esterase activity in vitro and in vivo. RHO-3 was the first esterase-activated fluorescent probe applied to image-guided diagnosis and surgical resection of liver cancer. It was expected to be a promising molecular imaging diagnostic tool in clinical applications.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"283 ","pages":"127210"},"PeriodicalIF":5.6,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142611410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-10-15DOI: 10.1016/j.jcis.2024.10.064
Yongtao Yu, Yongping Liao, Jiangning Fan, Yuanlong Ding, Yanzhi Fan, Jun Cao, Xinghai Zhou, Ying Wang, Jun Yan, Hong Li, Dongyan Li, Jiaqing Wu
Layered double hydroxides (LDHs) are considered promising materials for supercapacitor applications. However, the development of yarn-shaped supercapacitors (YSCs) with high electrochemical performance utilizing LDHs remains challenging. In this study, the NiCo-LDHs with various morphologies (nano-needles, nano-sheets, needle-sheet composites, and nano-flowers) were grown on carbon nanotubes (CNTs)-functionalized cotton yarn via a co-precipitation technique for YSC applications. Among these, the yarn incorporating nano-needle NiCo-LDHs exhibited reduced crystallinity yet demonstrated a superior areal capacitance compared to other morphologies, following a diffusion-controlled process. Finite element simulations were subsequently conducted to investigate this phenomenon, revealing that the lower-crystallinity nano-needle NiCo-LDHs accumulated a greater charge at their tips, thereby enhancing redox reactions and achieving higher energy storage capacitance. Subsequently, the yarns with nano-needle NiCo-LDHs were assembled into flexible quasi-solid-state symmetric YSCs, achieving a peak areal capacitance of 124.27 mF cm-2 and an exceptionally high energy density of 39.4 μWh cm-2 at a current density of 0.2 mA cm-2. Furthermore, our YSCs can be scaled up through serial or parallel connections and integrated into fabrics, making them suitable for wearable energy storage applications. This work provides an efficient method for fabricating high-performance YSCs and demonstrates significant potential for wearable energy storage devices.
{"title":"Tip effect of NiCo-LDH with low crystallinity for enhanced energy storage performance of yarn-shaped supercapacitors.","authors":"Yongtao Yu, Yongping Liao, Jiangning Fan, Yuanlong Ding, Yanzhi Fan, Jun Cao, Xinghai Zhou, Ying Wang, Jun Yan, Hong Li, Dongyan Li, Jiaqing Wu","doi":"10.1016/j.jcis.2024.10.064","DOIUrl":"10.1016/j.jcis.2024.10.064","url":null,"abstract":"<p><p>Layered double hydroxides (LDHs) are considered promising materials for supercapacitor applications. However, the development of yarn-shaped supercapacitors (YSCs) with high electrochemical performance utilizing LDHs remains challenging. In this study, the NiCo-LDHs with various morphologies (nano-needles, nano-sheets, needle-sheet composites, and nano-flowers) were grown on carbon nanotubes (CNTs)-functionalized cotton yarn via a co-precipitation technique for YSC applications. Among these, the yarn incorporating nano-needle NiCo-LDHs exhibited reduced crystallinity yet demonstrated a superior areal capacitance compared to other morphologies, following a diffusion-controlled process. Finite element simulations were subsequently conducted to investigate this phenomenon, revealing that the lower-crystallinity nano-needle NiCo-LDHs accumulated a greater charge at their tips, thereby enhancing redox reactions and achieving higher energy storage capacitance. Subsequently, the yarns with nano-needle NiCo-LDHs were assembled into flexible quasi-solid-state symmetric YSCs, achieving a peak areal capacitance of 124.27 mF cm<sup>-2</sup> and an exceptionally high energy density of 39.4 μWh cm<sup>-2</sup> at a current density of 0.2 mA cm<sup>-2</sup>. Furthermore, our YSCs can be scaled up through serial or parallel connections and integrated into fabrics, making them suitable for wearable energy storage applications. This work provides an efficient method for fabricating high-performance YSCs and demonstrates significant potential for wearable energy storage devices.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"679 Pt A","pages":"1242-1252"},"PeriodicalIF":9.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142454820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-11-12DOI: 10.1016/j.talanta.2024.127191
Samuel A Miller, Andrew R Forero, Lilian Valadares Tose, Jordan E Krechmer, Felician Muntean, Francisco Fernandez-Lima
This study presents an analytical approach coupling novel ambient ionization sources with trapped ion mobility spectrometry (TIMS) and tandem mass spectrometry (MS/MS) for the rapid characterization of fentanyl analogs. Two ambient ionization sources were illustrated for minimal sample preparation and rapid analysis: electrospray ionization (nESI) and direct analysis in real time (DART). Fentanyl analogs can be separated using nESI-TIMS-MS/MS based on differences in their mobility and/or fragmentation pattern; reference mobility spectra are reported for 234 single standards. In contrast, DART-TIMS-MS/MS allowed for the characterization of 201 compounds due to differences in the protonation pattern and efficiency when compared to nESI. The TIMS high resolving power (R > 80) allowed baseline separation for most isomers and mobility trends were established for methylated and fluorinated isomers, with the more compact ortho-substituted analogs showing distinct separation from para- and meta-substituted species. This multi-dimensional strategy offers a comprehensive characterization of fentanyl analogs and other synthetic opioids with minimal sample preparation. This analysis shows significant potential for high-throughput screening (<5 min) and high sensitivity detection (
{"title":"High-throughput screening of fentanyl analogs.","authors":"Samuel A Miller, Andrew R Forero, Lilian Valadares Tose, Jordan E Krechmer, Felician Muntean, Francisco Fernandez-Lima","doi":"10.1016/j.talanta.2024.127191","DOIUrl":"10.1016/j.talanta.2024.127191","url":null,"abstract":"<p><p>This study presents an analytical approach coupling novel ambient ionization sources with trapped ion mobility spectrometry (TIMS) and tandem mass spectrometry (MS/MS) for the rapid characterization of fentanyl analogs. Two ambient ionization sources were illustrated for minimal sample preparation and rapid analysis: electrospray ionization (nESI) and direct analysis in real time (DART). Fentanyl analogs can be separated using nESI-TIMS-MS/MS based on differences in their mobility and/or fragmentation pattern; reference mobility spectra are reported for 234 single standards. In contrast, DART-TIMS-MS/MS allowed for the characterization of 201 compounds due to differences in the protonation pattern and efficiency when compared to nESI. The TIMS high resolving power (R > 80) allowed baseline separation for most isomers and mobility trends were established for methylated and fluorinated isomers, with the more compact ortho-substituted analogs showing distinct separation from para- and meta-substituted species. This multi-dimensional strategy offers a comprehensive characterization of fentanyl analogs and other synthetic opioids with minimal sample preparation. This analysis shows significant potential for high-throughput screening (<5 min) and high sensitivity detection (<pg level) of emerging illicit drugs, supporting ongoing forensic investigations and public health initiatives. The use of alternative mobility calibration methods using internal/external standards with ambient ionization sources coupled to TIMS-MS is also provided, enhancing its robustness and applicability.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"283 ","pages":"127191"},"PeriodicalIF":5.6,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142638042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-11-13DOI: 10.1016/j.talanta.2024.127216
Ping Chen, Chia-Jung Lu
This study presents a gas chromatographic detector using alternating current (AC) discharged in air to generate μ-arc at atmosphereic pressure. This air-based μ-arc emission detector (μ-AED) was assembled by two stainless-steel syringe needles inside a quartz tube. The length of μ-arc (i.e., distance of discharge) measures 550 μm. The organic compounds with various functional groups were chromatographically separated and fed into the μ-AED. The intensity changes in the emission spectrum were recorded as these compounds passing through the μ-arc. When organic compounds pass through the μ-arc, the changes in emission intensity could go either increase or decrease depending on the input power and underlying mechanisms. It was found that when operating the μ-arc at relatively low power, organic samples present as negative peaks, and better S/N ratio were obtained. The detection limits (3σ/s) range from 209 pg for n-butyl acetate to 552 pg for 1-chloropentane. A selectivity study reveals that μ-AED is more sensitive to oxygen-containing and aromatic compounds. The μ-AED developed in this study demonstrates the simplest design with reasonable miniaturization. The direct discharge in air makes this μ-AED suitable for future application with μ-GC which uses scrubbed air as carrier gas and eliminates bulky gas cylinders.
{"title":"A miniaturized GC detector employing μ-arc emission spectrometry with sub-nanogram detection using air carrier gas.","authors":"Ping Chen, Chia-Jung Lu","doi":"10.1016/j.talanta.2024.127216","DOIUrl":"10.1016/j.talanta.2024.127216","url":null,"abstract":"<p><p>This study presents a gas chromatographic detector using alternating current (AC) discharged in air to generate μ-arc at atmosphereic pressure. This air-based μ-arc emission detector (μ-AED) was assembled by two stainless-steel syringe needles inside a quartz tube. The length of μ-arc (i.e., distance of discharge) measures 550 μm. The organic compounds with various functional groups were chromatographically separated and fed into the μ-AED. The intensity changes in the emission spectrum were recorded as these compounds passing through the μ-arc. When organic compounds pass through the μ-arc, the changes in emission intensity could go either increase or decrease depending on the input power and underlying mechanisms. It was found that when operating the μ-arc at relatively low power, organic samples present as negative peaks, and better S/N ratio were obtained. The detection limits (3σ/s) range from 209 pg for n-butyl acetate to 552 pg for 1-chloropentane. A selectivity study reveals that μ-AED is more sensitive to oxygen-containing and aromatic compounds. The μ-AED developed in this study demonstrates the simplest design with reasonable miniaturization. The direct discharge in air makes this μ-AED suitable for future application with μ-GC which uses scrubbed air as carrier gas and eliminates bulky gas cylinders.</p>","PeriodicalId":435,"journal":{"name":"Talanta","volume":"283 ","pages":"127216"},"PeriodicalIF":5.6,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142643363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01Epub Date: 2024-10-10DOI: 10.1016/j.media.2024.103363
Matthias Ivantsits, Leonid Goubergrits, Jan-Martin Kuhnigk, Markus Huellebrand, Jan Bruening, Tabea Kossen, Boris Pfahringer, Jens Schaller, Andreas Spuler, Titus Kuehne, Yizhuan Jia, Xuesong Li, Suprosanna Shit, Bjoern Menze, Ziyu Su, Jun Ma, Ziwei Nie, Kartik Jain, Yanfei Liu, Yi Lin, Anja Hennemuth
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