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Accelerating single molecule localization microscopy through parallel processing on a high-performance computing cluster
摘要： Super-resolved microscopy techniques have revolutionized the ability to study biological structures below the diffraction limit. Single molecule localization microscopy (SMLM) techniques are widely used because they are relatively straightforward to implement and can be realized at relatively low cost, e.g. compared to laser scanning microscopy techniques. However, while the data analysis can be readily undertaken using open source or other software tools, large SMLM data volumes and the complexity of the algorithms used often lead to long image data processing times that can hinder the iterative optimization of experiments. There is increasing interest in high throughput SMLM, but its further development and application is inhibited by the data processing challenges. We present here a widely applicable approach to accelerating SMLM data processing via a parallelized implementation of ThunderSTORM on a high-performance computing (HPC) cluster and quantify the speed advantage for a four-node cluster (with 24 cores and 128 GB RAM per node) compared to a high specification (28 cores, 128 GB RAM, SSD-enabled) desktop workstation. This data processing speed can be readily scaled by accessing more HPC resources. Our approach is not specific to ThunderSTORM and can be adapted for a wide range of SMLM software.
关键词： super-resolved microscopy,high-performance computing,Automated image analysis
更新于2025-11-21 11:24:58
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Novel hole blocking materials based on 2,6-disubstituted dibenzo[ <i>b</i> , <i>d</i> ]furan and dibenzo[ <i>b</i> , <i>d</i> ]thiophene segments for high-performance blue phosphorescent organic light-emitting diodes
摘要： Novel hole blocking materials (HBMs) based on 2,6-disubstituted dibenzo[b,d]furan and dibenzo[b,d]thiophene segments, 3,30,300,30 0 0-(dibenzo[b,d]furan-2,6-diylbis(benzene-5,3,1-triyl))tetrapyridine (26DBFPTPy) and 3,30,300,30 0 0-(dibenzo[b,d]thiophene-2,6-diylbis(benzene-5,3,1-triyl))tetrapyridine (26DBTPTPy), are successfully designed and synthesized for high-performance blue phosphorescent organic light-emitting diodes (PhOLEDs) for the first time. Computational simulation is used to investigate the optimal structure, orbital distribution, and physicochemical properties of both molecules. Thermal, optical, and electrochemical analysis shows that 26DBFPTPy and 26DBTPTPy possess high thermal stability, deep HOMO energy levels ((cid:2)7.08 and (cid:2)6.91 eV), and a high triplet energy (ET) (2.75 and 2.70 eV). Blue PhOLEDs with 26DBFPTPy or 26DBTPTPy as a hole blocking layer (HBL) exhibit a low turn-on voltage (3.0 V) and operating voltage (4.5 V) at 1000 cd m(cid:2)2. In addition, the blue PhOLEDs with 26DBFPTPy or 26DBTPTPy show superior external quantum e?ciencies (24.1 and 23.6%) and power e?ciencies (43.9 and 42.7 lm W(cid:2)1). They also show a very small e?ciency roll-o? of about 8.5% from 100 to 1000 cd m(cid:2)2. Furthermore, they exhibit improved lifetimes compared to the similarly designed HBL with a pyridine electron transport unit and a phenyl core structure.
关键词： dibenzo[b,d]furan,hole blocking materials,dibenzo[b,d]thiophene,blue phosphorescent organic light-emitting diodes,high-performance
更新于2025-11-14 15:32:45
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Blue-green-emitting cationic iridium complexes with oxadiazole-type counter-anions and their use for highly efficient solution-processed organic light-emitting diodes
摘要： Cationic iridium complexes are promising phosphorescent dopants for solution-processed organic light-emitting diodes (OLEDs) and counter-anion control has emerged as a facile approach to tailor their properties for high-performance devices. A series of oxadiazole-type anions, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzenesulfonate (OXD-SO3?), 3-(5-(4-(tert-butyl)phenyl)-1,3,4-oxadiazol-2-yl)benzenesulfonate (tBuOXD-SO3?) and (3-(5-(4-(tert-butyl)phenyl)-1,3,4-oxadiazol-2-yl)phenyl)trifluoroborate (tBuOXD-BF3?), have been prepared as counter-anions for blue-green-emitting cationic iridium complexes. The photophysical and electrochemical properties of the anions and the complexes have been comprehensively characterized. The anions do not affect the emission properties of the phosphorescent cation and efficiently transfer their energy to the cations in films. Solution-processed, double-layer OLEDs using the complexes as dopants have shown much higher (～1.4) efficiencies than the device using the reference complex with a PF6? counter-anion, owing to the improvement of carrier transport/recombination balance by the electron-trapping effect of oxadiazole-type anions. In particular, the blue-green device using the complex with the OXD-SO3? counter-anion affords a peak current efficiency of 37.6 cd A?1 and a peak external quantum efficiency (EQE) of 15.2%, which is the highest for solution-processed OLEDs based on cationic iridium complexes reported so far.
关键词： solution-processed OLEDs,oxadiazole-type counter-anions,phosphorescent dopants,cationic iridium complexes,high-performance devices
更新于2025-11-14 15:23:50
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A high-performance photoelectrochemical water oxidation system with phosphorus doping g-C3N4 and simultaneous metal phosphide cocatalyst formation via a gas treatment
摘要： Graphitic carbon nitride (g-C3N4) has been widely explored as photocatalyst for water splitting. The anodic water oxidation reaction (WOR) remains the major obstacle for such process, with particular issues on low surface area of g-C3N4, poor light absorption as well as low charge transfer efficiency. In this work, such longtime concerned issues have been partially addressed with band gap and surface engineering of nanostructured graphitic C3N4. Specifically, surface area and charge transfer efficiency are significantly enhanced via architecturing g-C3N4 on nanorod TiO2 to avoid the aggregation of layered g-C3N4. Moreover, a simple phosphide gas treatment of TiO2/g-C3N4 configuration not only narrows the band gap of g-C3N4 by 0.57 eV into visible range, but also in-situ generates a metal phosphide (M=Fe, Cu) water oxidation cocatalyst. This TiO2/g-C3N4/FeP configuration significantly improves charge separation and transfer capability. As a result, our photoelectrochemical system yields outstanding visible light (> 420 nm) photocurrent: ca. 0.3 mA·cm-2 at 1.23 V and 1.1 mA·cm-2 at 2.0 V vs RHE, the highest using g-C3N4 as photoanode. We expect that our TiO2/g-C3N4/FeP configuration generating via simple phosphide gas treatment will bring in new insight for robust g-C3N4 for water oxidation.
关键词： doping,photoelectrochemical,cocatalyst,g-C3N4,high performance
更新于2025-09-23 15:23:52
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Superior photocatalytic activity of tungsten disulfide nanostructures: role of morphology and defects
摘要： Tungsten disulphide (WS2) nanostructures, WS2 nanosheets (WNS) and WS2 nanorods (WNR), were synthesized by varying the surfactant, N-cetyl-N,N,N-trimethyl ammonium bromide (CTAB), concentration using facile hydrothermal technique. Samples were characterized by high-resolution transmission electron microscopy (HRTEM) and field emission scanning electron microscopy (FESEM) for morphology, X-ray diffraction (XRD) to confirm their phase and crystal structure, photoluminescence (PL) and Raman studies for the determination of defect density, Tauc plot for the determination of band gap, Fourier transform infra red (FTIR) spectroscopy for functional groups and bonds, and Brunauer–Emmett–Teller (BET) isotherms for the determination of pore size and surface area. A comparative study using WS2 nanostructures (WNS and WNR) was conducted to observe the photocatalytic degradation efficiency (?) and degradation kinetics on methylene blue (MB) and 4-chlorophenol (4-CP). The superior photocatalytic performance of WNS over WNR is attributed to enhanced pore size and reduced defect density. High-performance liquid chromatography was carried out for the determination of intermediate products during photocatalytic degradation.
关键词： Raman,High-performance liquid chromatography,WS2 nanostructures,Photoluminescence,Photocatalysis
更新于2025-09-23 15:23:52
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Modulating Electrical Performances of In <sub/>2</sub> O <sub/>3</sub> Nanofiber Channel Thin Film Transistors via Sr Doping
摘要： Although In2O3 nanofibers (NFs) are considered as one of the fundamental building blocks for future electronics, the further development of these NFs devices is still seriously hindered by the large leakage current, low on/off current ratio (Ion/Ioff), and large negative threshold voltage (VTH) due to the excess carriers existed in the NFs. A simple one-step electrospinning process is employed here to effectively control the carrier concentration of In2O3 NFs by selectively doping strontium (Sr) element to improve their electrical device performance. The optimal devices (3.6 mol% Sr doping concentration) can yield the high field-effect mobility (μfe ≈ 3.67 cm2 V?1 s?1), superior Ion/Ioff ratio (≈108), and operation in the energy-efficient enhancement-mode. High-κ Al2O3 thin films can also be employed as the gate dielectric to give the gate voltage greatly reduced by 10× (from 40 to 4 V) and the μfe substantially increased by 4.8× (to 17.2 cm2 V?1 s?1). The electrospun E-mode Sr-In2O3 NF field-effect transistors (NFFETs) can as well be integrated into full swing of inverters with excellent performances, further elucidating the significant advance of this electrospinning technique toward practical applications for future low-cost, energy-efficient, large-scale, and high-performance electronics.
关键词： enhancement mode,Sr element,high performance,In2O3 nanofiber,inverter
更新于2025-09-23 15:23:52
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Facile synthesis of thermal responsive fluorescent poly(imino ether sulfone): Nondestructive detection of Tg and erasable thermal imaging
摘要： A novel heat-resistant fluorescent polymer poly(imino ether sulfone) (PIES) as thermally erasable and writable imaging material has been synthesized via a facile nucleophilic substitution polycondensation reaction. Taking advantage of the tenability of the 'push-pull' π-electron mode by changing temperatures, the Tg of PIES film can be 'naked eye' nondestructively detected by taking advantage of the visual fluorescence quenching.
关键词： Nondestructive detection,Poly(imino ether sulfone),High performance polymer,Glass transition temperature
更新于2025-09-23 15:23:52
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High-Performance Chromatographic Characterization of Surface Chemical Heterogeneities of Fluorescent Organic–Inorganic Hybrid Core–Shell Silica Nanoparticles
摘要： In contrast to small-molar-mass compounds, detailed structural investigations of inorganic core–organic ligand shell hybrid nanoparticles remain challenging. The assessment of batch-reaction-induced heterogeneities of surface chemical properties and their correlation with particle size has been a particularly long-standing issue. Applying a combination of high-performance liquid chromatography (HPLC) and gel permeation chromatography (GPC) to ultra-small (<10 nm diameter) poly(ethylene glycol)-coated (PEGylated) fluorescent core–shell silica nanoparticles, we elucidate here previously unknown surface heterogeneities resulting from varying dye conjugation to nanoparticle silica cores and surfaces. Heterogeneities are predominantly governed by dye charge, as corroborated by molecular dynamics simulations. We demonstrate that this insight enables the development of synthesis protocols to achieve PEGylated and targeting ligand-functionalized PEGylated silica nanoparticles with dramatically improved surface chemical homogeneity, as evidenced by single-peak HPLC chromatograms. Because surface chemical properties are key to all nanoparticle interactions, we expect these methods and fundamental insights to become relevant to a number of systems for applications, including bioimaging and nanomedicine.
关键词： surface chemistry heterogeneity,high-performance liquid chromatography,nanoparticle characterization,nanoparticle surface functionalization,fluorescence correlation spectroscopy,molecular dynamics,nanoparticle heterogeneity
更新于2025-09-23 15:23:52
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Software Platform for European XFEL: Towards Online Experimental Data Analysis
摘要： Large amount of data being generated at large scale facilities like European X-ray Free-Electron Laser (XFEL) requires new approaches for data processing and analysis. One of the most computationally challenging experiments at an XFEL is single-particle structure determination. In this paper we propose a new design for an integrated software platform which combines well-established techniques for XFEL data analysis with High Performance Data Analysis (HPDA) methods. In our software platform we use streaming data analysis algorithms with high performance computing solutions. This approach should allow analysis of the experimental dataflow in quasi-online regime.
关键词： single particle imaging,X-ray Free-Electron Laser,High Performance Data Analysis,X-ray Cross-Correlation Analysis,Expectation-Maximization
更新于2025-09-23 15:22:29
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Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
摘要： An alternative method for the quantification of sulphametoxazole (SMZ) and trimethoprim (TMP) using diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS) and partial least square regression (PLS) was developed. Interval Partial Least Square (iPLS) and Synergy Partial Least Square (siPLS) were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1 SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS). The proposed procedure was compared to high performance liquid chromatography (HPLC). The results obtained from the root mean square error of prediction (RMSEP), during the validation of the models for samples of sulphamethoxazole (SMZ) and trimethoprim (TMP) using siPLS, demonstrate that this approach is a valid technique for use in quantitative analysis of pharmaceutical formulations. The selected interval algorithm allowed building regression models with minor errors when compared to the full spectrum PLS model. A RMSEP of 13.03 mg g-1 for SMZ and 4.88 mg g-1 for TMP was obtained after the selection the best spectral regions by siPLS.
关键词： green analytical method,diffuse reflectance infrared Fourier transform spectroscopy,interval partial least squares (iPLS),chemometrics,synergy partial least squares (siPLS),high performance liquid chromatography
更新于2025-09-23 15:22:29