Powder Diffraction Research Articles

Thermodynamic and Structural Characterization of a Mechanochemically Synthesized Pyrazinamide–Acetylsalicylic–Acid Eutectic Mixture

Background/Objectives: This study aims to develop a sustainable and environmentally friendly drug delivery system by synthesizing a novel drug–drug eutectic mixture (DDEM) of acetylsalicylic acid (ASA) and pyrazinamide (PZA) using a green and efficient mechanochemical approach. Methods: The DDEM was characterized using various techniques, including differential scanning calorimetry (DSC), thermogravimetry and differential thermal analysis (TG-DTA), powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR), and Raman spectroscopy. Binary phase diagrams and Tammann’s triangle analysis determined the eutectic point. Density functional theory (DFT) calculations were performed on the starting compounds. The new system was evaluated for aqueous solubility, dissolution, and hygroscopicity. Results: A V-shaped binary phase diagram indicated the formation of a DDEM with a 2:1 molar ratio of ASA to PZA. A positive mixing enthalpy suggested a quasi-eutectic structure. The solubility of ASA and PZA increased by 61.5% and 85.8%, respectively, in the DDEM compared to the pure drugs. Conclusions: These findings highlight the potential of DDEMs to enhance drug properties and delivery. The synergistic interaction between ASA and PZA in the eutectic mixture may further improve therapeutic efficacy, warranting further investigation.

Cathodoluminescence from Y2O3:Er3+: A metal oxide-based green nanophosphor for field emission displays

The degradation of Y2O3:Er3+ nanophosphors under cathodoluminescence (CL) was assessed for their suitability as a green phosphor for low-voltage field emission displays (FEDs). The Er3+-doped Y2O3 green nanophosphor was prepared using the solution combustion approach and characterized by x-ray powder diffraction (XRPD) and photoluminescence (PL) spectroscopy. XRPD analysis indicated a single-phase cubic Y₂O₃ structure. Under UV excitation at 378 nm, the PL spectra showed a strong green emission corresponding to the 4S3/2 → 4I15/2 transition of the Er3+ ions. Green luminescence and degradation in Y2O3:Er3 nanophosphors were studied using a 2 kV, 3 μA electron beam in vacuum. Auger electron spectroscopy (AES) was used to analyze the surface chemical modification of nanophosphors after achieving a vacuum pressure of 2.6 × 10−8 Torr. The CL degradation of nanophosphors was investigated by simultaneously monitoring the CL and Auger electrons’ peak-to-peak heights with an electron dose of 932 C/cm2. The CL intensity was then correlated with surface modifications observed in the AES results. The CL spectra for different accelerating voltages (0.5–2 kV) and probe currents were also measured. A noticeable enhancement in CL intensity was detected in the powders as the accelerating voltage ranged from 0.5 to 2 kV, highlighting a crucial property for their potential application in FEDs. Under continuous low-voltage electron-beam bombardment, phosphors demonstrated outstanding resistance to degradation and maintained good color stability. These findings suggested that Y2O3:Er3+ nanophosphor is a promising candidate for green phosphors in field emission displays.

Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite.

In this study, we synthesize strontium hexaferrite (SrFe12O19, SrM) with transition metal substitution cobalt (SrFe12-xCoxO19, SrCoM) with weight percentage (x = 3%, 5%, and 7%) through a chemical co-precipitation approach. The hexaferrite phase (P63/mmc) along with a small amount of secondary phase identified as hematite (α-Fe2O3) and halite (NaCl) were found from the x-ray diffraction analysis. A three-phase Rietveld refinement using FullProf software was used to evaluate the average bond lengths and angles, offering important information on superexchange interactions' impact inside the lattice. The magnetic ordering and crystal structure were also analyzed using neutron powder diffraction and the produced samples showed a ferrimagnetic arrangement at ambient temperature. The crystal structure, magnetic parameters, and maximal energy product (BH)max of the synthesized materials were found to be considerably affected by cobalt substitution: post-substitution, coercivity increases, while saturation magnetization and retentivity decrease. The present work emphasizes the potential of strontium hexaferrite and its cobalt-substituted derivatives as attractive magnetic materials for diverse magnetic applications.

Exploring Oxonitridosilicate Synthesis: From Oxide Zeolites to Nitride Frameworks.

In this study, we synthesized the first CAN (cancrinite)-typed zeolite-like oxonitridosilicates, Ln5Ca9O2(SiNO3)[Si12N24] (Ln = La and Ce). The crystal structure of La5Ca9O2(SiNO3)[Si12N24] was determined through single-crystal X-ray diffraction (SCXRD) data and neutron powder diffraction (NPD) data refinement. The compound crystallizes in hexagonal space group P63mc (No. 186) with a = 12.9875(2) Å, c = 5.2072(1) Å, and Z = 1. The anionic framework of La5Ca9O2(SiNO3)[Si12N24] is entirely constructed from [SiN4] tetrahedra, forming larger-sized composite building units, t-can and t-ato. The Ca2+ cations in the t-can cage contribute to balancing the charge difference originating from N3- substitution for O2- in La5Ca9O2(SiNO3)[Si12N24], which was revealed by the charge density difference calculation. The Ce3+-doped La5Ca9O2(SiNO3)[Si12N24] shows a broad-band orange-red emission peaking at λ = 630 nm under UV light excitation.

Microstructural, magnetic, dielectric, and optical studies of La‐doped Sr2Fe0.5Hf1.5O6 double perovskite oxides

AbstractHerein, we report on the structural, magnetic, dielectric, and optical properties of La‐doped Sr2‐xLaxFe0.5Hf1.5O6 (SLFHO, 0.0 ≤ x ≤ 2.0) double perovskite oxides synthesized by solid‐state reaction method. X‐ray powder diffraction data and their Rietveld refinement reveal that the SLFHO powders crystallize in an orthorhombic structure with the Pnma space group. The SLFHO powders exhibit spherical morphology with an average particle size of 160 nm, as shown from SEM images. Their molar ratios of the Sr:La:Fe:Hf elements were determined as 1.77:0.50:0.50:1.95 by energy dispersive X‐ray spectroscopy data, approaching their nominal stoichiometry. X‐ray photoelectron spectra verified that Sr2+, La3+, Fe3+, and Hf4+ (Hfx+) ions existed in the SLFHO powders, and oxygen existed in species lattice oxygen and adsorbed oxygen, respectively. The SLFHO powders exhibit ferromagnetic behavior at 2 and 300 K, respectively, and at 2 K the saturated magnetization was 5.66 emu/g (or 0.60 μB/f.u.). Magnetic transition temperature, TC was determined to be 867 K. Dielectric measurements demonstrated a strong frequency‐dependent dielectric behavior observed in the SLFHO ceramics and a relaxor‐like dielectric behavior appearing in the temperature range of 200–600 K. Such relaxor‐like dielectric behavior is ascribed to the dielectric response of the singly‐ionized oxygen vacancies ( an activation energy of 0.54 eV. Room temperature optical properties of the SLFHO powders examined by using UV–vis diffuse reflectance spectroscopy exhibit high optical absorption in this wavelength region, and a wide indirect optical bandgap (Eg = 3.39 eV) was estimated using the Tauc's relation from the diffuse reflectance spectra. The SLFHO double perovskite oxides display high‐temperature ferrimagnetism, relaxor‐like dielectric behavior, and wide optical bandgap, making them potential to be employed in the fields of high‐temperature spintronics and magnetic semiconductor devices.

Enhanced Dissolution and Antibacterial Potential of Cinacalcet Hydrochloride via Ternary Solid Dispersions

Cinacalcet hydrochloride (HCl), a calcium-sensing receptor agonist used to treat hyperparathyroidism, suffers from poor solubility, reducing its bioavailability. Recently, cinacalcet HCl has been probed for repurposing as antibacterial agent. This work investigates cinacalcet HCl's potential as an antibacterial agent and provides a formulation to improve the drug dissolution. Solid dispersion formulations using Poloxamer 407, with and without Soluplus®, were prepared via solvent evaporation and hot melt congealing methods. The resulting formulations were analyzed using differential scanning calorimetry, FTIR spectroscopy, X-ray powder diffraction, and dissolution studies. These formulations significantly enhanced cinacalcet HCl dissolution compared to the unprocessed form, achieving up to a 15-fold increase in Q5 (percent of cinacalcet HCl dissolved after 5 minutes). The dissolution efficiency rose from 28% for the pure drug to 94.8% and 87.8% for formulations F6 and F7, respectively. Microbiological evaluations confirmed the antibacterial effect of cinacalcet HCl, which was notably increased in the Poloxamer 407 and Soluplus® hybrid formulation (F7) with a MIC of 64-128 µg/ml. Antibiofilm activity was also observed, with qRT-PCR indicating downregulation of biofilm genes (icaA, icaD, and fnbA). This study introduces a cinacalcet HCl formulation prepared using a scalable, green approach, demonstrating significant potential for antimicrobial applications.

Influence of the Carboxylates in the 3D Pb(II) Based Catalysts on the Electrochemical Oxygen Evolution Reaction.

The Oxygen Evolution Reaction (OER) is considered to be one of the important processes for energy storage and conversion applications. However, due to its sluggish kinetics it becomes extremely crucial to design and develop cost-effective, stable and highly efficient electrocatalysts. Herein, we report two lead(II)based coordination polymers (CPs) {[Pb2(TPBN)(TDC)2].2H2O}n (CP1), and {[Pb2(TPBN)(FDC)2]}n (CP2) synthesized via self-assembly at ambient conditions in good yields (where TPBN= N,N',N‴,N‴'-tetrakis-(2-pyridylmethyl)-1,4-diaminobutane, H2TDC= 2,5-2,5-thiophenedicarboxylic acid, and H2FDC = 2,5-furandicarboxylic acid. Their 3D structures were determined by Single-crystal X-ray diffraction (SCXRD) studies. The bulk purity and thermal stability of CP1 and CP2 were studied by powder X-ray diffraction studies and thermogravimetric analysis, respectively. Both the CPs showed remarkable catalytic activity for the OER. With a current density of 15 mAcm-2, for both CP1 and CP2, overpotentials of 570 mV and 630 mV with tafel slope values of 112 mV dec-1, and 178 mV dec-1 respectively for CP1 and CP2 in 1.0 M alkaline (KOH) solution was obtained. It is notable that the difference in their catalytic performance - CP1 is better than CP2, can be attributed to the subtle single heteroatom in the dicarboxylate ring (S in thiophene and O in furan, respectively).

Effect of pH and Buffer Capacity of Physiological Bicarbonate Buffer on Precipitation of Drugs.

The purpose of this study was to investigate the effect of the pH and buffer capacity (β) of physiological bicarbonate buffer solutions (BCB) on drug precipitation. The precipitation profiles of poorly soluble drugs in BCB were evaluated by using a pH-shift precipitation test. Phosphate buffer solutions (PPB) were used for comparison. Two weakly acidic drugs (pKa: 4.9 and 7.0) and two weakly basic drugs (pKa: 6.1 and 8.3) were used as model drugs. The bulk phase pH value (pHbulk) and β values were set to cover the physiological range in the small intestines (pH: 5.5 to 7.5, β: 2.2 to 17.6 mM/ΔpH). A floating lid was used to maintain the pHbulk of BCB to avoid CO2 loss. It was also applied to PPB to align the experimental conditions. Each drug was completely dissolved in HCl (pH 3.0, for weakly basic drugs) or NaOH (pH 11.0, for weakly acidic drugs) solutions (450 mL, 50 rpm, 37 °C). The pHbulk value was then shifted to the neutral pH region by adding a 10-fold concentrated buffer solution (50 mL, final volume of 500 mL). The initial total drug concentration (neutral + ionized species) was set so that the concentration and supersaturation ratio of the neutral species were the same under all pHbulk conditions. The solid forms of the precipitates were determined by powder X-ray diffraction and differential scanning calorimetry. In BCB, as pHbulk was increased above (for weakly acidic drugs) or decreased below (for weakly basic drugs) the drug pKa value, the precipitation of the free form solid became slower. As β was increased, drug precipitation in BCB became faster. Drug precipitation in PPB was faster than that in BCB and less affected by pHbulk and β. In BCB, at pHbulk at which a drug is ionizable, the surface pH of the precipitating particles can differ from pHbulk because of the slow hydration process of CO2. In conclusion, pHbulk and β affected the precipitation of weakly acidic and basic drugs in BCB. As BCB is a physiological buffer in the small intestine, it should be used for precipitation studies of weakly acidic and basic drugs.

Design and evaluation of multicomponent systems as a potential strategy to enhance the pharmaceutical performance of albendazole desmotropes.

Albendazole, an anthelmintic recognized by the World Health Organization as an essential medicine, is known to have limitations in solubility and bioavailability. To improve these properties, binary and ternary multicomponent systems were designed employing different combinations of albendazole desmotropes with maltodextrin and aspartic acid. The impact of these systems in solution was evaluated through phase solubility analysis. Moreover, solid systems were produced using the kneading method and evaluated with a combination of techniques, including dissolution tests, Fourier-Transform infrared spectroscopy, X-ray powder diffraction, and scanning electron microscopy. These studies demonstrated that multicomponent systems had higher solubility than free desmotropes, with the system formulated using solid form II of albendazole exhibiting the most significant improvement. Additionally, the dissolution percentage of each solid system in simulated gastric fluid was significantly increased. It can therefore be concluded that these innovative systems offer promising alternatives for improving the oral bioavailability of albendazole, generating significant interest in the pharmaceutical field.

Mineralogical Characteristics and Color Origin of Nephrite Containing Pink Minerals

Recently, a variety of nephrite containing localized pink mineral aggregates has emerged on the market, which is sometimes referred to as “peach blossom jade” by some merchants. Currently, there is limited research on this type of nephrite containing pink minerals, and its detailed mineral composition characteristics and coloration mechanisms remain unclear. In this study, four samples of nephrite containing pink minerals were systematically investigated using conventional gemological tests, as well as modern analytical techniques such as X-ray powder diffraction (XRD), infrared spectroscopy (IR), laser Raman spectroscopy, ultraviolet–visible (UV-Vis) absorption spectroscopy, electron probe microanalysis (EPMA), and X-ray fluorescence spectroscopy (XRF). These techniques were employed to elucidate the mineral composition, chemical composition, spectroscopic features, and coloration origins of the samples. The results indicate that the primary mineral constituent of the samples is tremolite, with accessory minerals including zoisite, muscovite, orthoclase, andesine, diopside, and prehnite. The major chemical components of the samples are SiO2, CaO, and MgO, along with minor amounts of Al2O3, K2O, and FeOT. The overall green hue of the samples is positively correlated with Fe content. The pink mineral present in the samples is predominantly Mn-bearing zoisite, and the pink coloration of zoisite is primarily attributed to the energy level transitions of Mn2+ at approximately 540 nm and 440 nm.

An extended thermal pressure equation of state for sodium fluoride

The effect of pressure and temperature on the unit-cell volume of NaF has been measured by X-ray powder diffraction at ambient pressure between 12 and 300 K and neutron powder diffraction up to 5 GPa between 140 and 350 K. These data have been combined with high-pressure volume data at 300 and 950 K to 25 GPa and adiabatic bulk modulus data to 650 K to define an equation of state for NaF relating molar volume to both temperature and pressure. The model combines a fourth-order Birch–Murnaghan equation of state at 295 K with a Mie–Grüneisen–Debye model for thermal pressure. The parameters of the model set at 295 K and ambient pressure are as follows: reference unit-cell volume V 0 = 14.9724 (5) cm3 mol−1, isothermal bulk modulus K 0T = 46.79 (14) GPa, first derivative of the bulk modulus K′0T = 5.72 (12), second derivative of the bulk modulus K′′0T = −0.43 (4) GPa−1, Debye temperature T MGD = 459 (3) K, and Anderson Grüneisen parameters γ0 = 1.547 (11) and q = 0.94 (18).

Photocatalytic performance of binary and ternary composites based on TiO2 modified with tin and/or carbon in the hydrogen production reaction

Titanium dioxide modified with tin and/or carbon was synthesized by sol-gel method and characterized by X-ray powder diffraction, transmission electron microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, Brunauer–Emmett–Teller and Barret–Joiner–Halenda methods, Fourier transform infrared and UV-vis diffuse reflection spectroscopies. Modification of TiO2 with tin led to the formation of three-phase samples consisting of anatase (TiO2), rutile (TiO2), and SnO2 with a rutile-type crystal lattice. Simultaneous modification of TiO2 with carbon and tin favored the formation of two-phase samples with anatase and rutile structures. Modification of TiO2 with tin and/or carbon led to increased specific surface area and reduced band gap. The photocatalysts have shown good performance for the photocatalytic production of hydrogen under the irradiation with ultraviolet light using ethanol as the sacrificial agent. The results showed that the TiO2 modified with tin exhibited twice an increase in photocatalytic activity over the pristine TiO2. Among the three-phase samples, the most active one contained 2.29% at. Sn, while among the two-phase samples, the sample 1SnO2/C/TiO2 with atomic percentage of modifier 6.59 (C) and 2.06 (Sn) showed the better activity. The improvement in photocatalytic performance is attributed to the increase in specific surface area, the reduction in the band gap and the presence of heterojunctions between the different phases.

Thermal diffuse scattering analysis of Ag2O binary system via X-ray powder diffraction

Diffuse scattering is a component of the powder pattern bearing information on the local atomic structure and disorder of crystalline materials. It is visible in the X-ray diffraction patterns of binary structures like Ag2O, which has a large mean squared displacement for its constituent elements. Pair distribution function (PDF) analysis is widely employed to extract this local structural information, embedded in the widths of PDF peaks. However, obtaining the PDF from experimental data requires a Fourier transform, which introduces aberrations in the transformed data due to instrument resolution, complicating the distinction between its static and dynamic components. In this work, the analysis of thermal diffuse scattering is performed directly on the X-ray powder pattern, using the traditional Rietveld method integrated with a correlated displacement model for atomic pairs. The Ag2O case study data were collected using synchrotron radiation at room temperature, supplemented by laboratory experiments up to 200°C. An Einstein model was used to obtain the harmonic and anharmonic force constants of the system. The force constants were also obtained via density functional theory and ab initio molecular dynamics simulations and showed similar values to the experiments. The analysis reveals the complex dynamic structure of Ag2O, characterized by high anisotropy in phonon dispersion relations and the presence of soft phonon modes, which explain the significant displacement parameters observed. The proposed approach can be easily employed for other binary or more complex systems to understand the dynamics of local forces through X-ray diffraction analysis.

Molybdenum disulfide nanosheets hybridized with lysine molecules for highly efficient near-infrared photothermal energy conversion

The paper reports a facile way for noncovalent functionalization of 1T-MoS2 with L-lysine (Lys) monolayers. The structure of the resultant hybrid compound was revealed by the powder X-ray diffraction (PXRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), differential scanning calorimetry (DSC), Fourier transform infrared (FTIR) spectroscopy, absorption spectroscopy and density functional theory (DFT) calculations study. A significant strength of the in-layer organic and organic-inorganic hydrogen bonding amounting to 24.6 and 29.9 kcal per mole of Lys, respectively, was found to hold the hydrated Lys molecules arranged in 2D chains and keep these chains tightly bound to the MoS2 sheets. The MoS2 hybridization with Lys significantly rises the upper temperature stability limit of 1T-MoS2 polymorph, which possesses the remarkable photothermal properties in near infra-red (NIR) region. The hybrid structure demonstrates excellent photothermal light-to-heat conversion efficiency reaching 49.5% upon 808 nm laser irradiation and higher thermal durability than unmodified 1T-MoS2.

Catalytic-assisted remediation and phytotoxicity evaluations of organic pollutants in the presence of metal-doped Bi2O3-based NPs catalyst.

The chemical co-precipitation method was used to synthesize a variety of pure Bi2O3 and substituted Bi2-2xCoxCdxO3 NPs (x=0.0-0.8) and doping influences were evaluated based on the optical, photocatalytic, morphological, and structural characteristics. Powder X-ray diffraction (PXRD), scanning electron microscope (SEM), Energy dispersive X-ray (EDX), Fourier-transform infrared spectroscopy (FTIR), and UV-visible techniques were used to explore the characteristics of the synthesized Bi2O3-based NPs. XRD measurements confirmed the monoclinic structure and a P21/c space group, whereas the particle size was between 22 and 41nm. The SEM analysis gives the morphology of the synthesized NPs that were diverse and agglomerated platelets, whereas the EDX measurements provide the presence of Co and Cd in Bi2-2xCoxCdxO3 NPs. Additionally, FTIR investigations confirmed the existence of functional groups in Bi2-2xCoxCdxO3 NPs. The ultraviolet-visible absorbance region displaying a considerable red shift allowed for tuning of the band gap from 2.64 to 2.37eV. By analyzing the degradation of Reactive Black 5 (RB-5) dye in the presence of sunlight, pure Bi2O3 NPs showed 65.04% whereas the substituted Bi2-2xCoxCdxO3 NPs demonstrated enhanced photodegradation (86.40%) in 105min. For the degradation of RB-5 dye, the effects of catalyst dosage, dye concentration, and pH variations were studied as well. The phytotoxicity experiment was also performed by comparing the germination of Triticum aestivum seeds in treated and untreated RB-5 dye. In the untreated dye solution, seed germination was 50% inhibited, and in the treated dye solution, germination was observed to be 80%. Additionally, recycling investigations were used to confirm the stability of these fabricated nanoparticles, and the results showed that nanomaterials exhibited significant stability and reusability. Co and Cd-doped Bi2O3 NPs are promising solar-active photocatalysts for dye removal from wastewater applications because of their improved photocatalytic activity and narrow bandgap.

Synthesis and Characterization of K2Ba3(P2O7)2:VO2+ Nanopowder: Reddish-Orange Emission for LED Applications.

Solid-state reaction method is employed to prepare K2Ba3(P2O7)2:VO2+ nanopowder and studied by using powder x-ray diffraction (XRD), scanning electron microscopy (SEM) with energy-dispersive spectroscopy (EDS), Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy, optical absorption spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, and photoluminescence (PL) spectroscopy. XRD studies revealed VO2+ ion doped K2Ba3(P2O7)2 nanopowder have 21 nm crystallite size, orthorhombic phase, and Pmn21 space group. From Williamson-Hall analysis, crystallite size is found as 24 nm. SEM morphology recorded the presence of irregular-sized and round-shaped agglomerates. FT-IR and Raman spectra reveal characteristic bands of phosphate groups. Three characteristic peaks are observed at 848, 695, and 452 nm in optical absorption spectrum. Also, crystal and tetragonal field parameters are calculated as Dq = 1439, Ds = -2789, and Dt = 3422 cm-1. In addition, bandgap energy is found as 3.97 eV. Optical and EPR analyses led to understand the incorporation of vanadyl ions into host lattice. Spin Hamiltonian parameters are evaluated. Basing PL spectrum, Commission Internationale de l'Éclairage's (CIE) chromaticity coordinates are calculated, which are present in reddish-orange region with good color correlated temperature (CCT) and color rendering index (CRI) values facilitating the use in lighting applications and LEDs.

In vitro and in vivo characterization of Invega Sustenna® (paliperidone palmitate long-acting injectable suspension).

The aim of this study was to comprehensively characterize paliperidone palmitate (PP) long-acting suspension (Invega Sustenna®) through reverse engineering. We developed a series of analytical methods to assess critical quality attributes of four batches of Invega Sustenna®. The size distributions of the four batches of suspensions were measured using laser diffraction, and variations in the D50 and D90 parameters were observed. The morphology of suspension was determined through scanning electron microscope (SEM), which exhibited irregular granular shape across all batches. The size distributions determined by SEM images were similar to the laser diffraction results. Thermal characteristics were detected using differential scanning calorimetry (DSC) and crystalline properties were assessed by powder X-ray diffraction (PXRD), displaying consistency among the four batches in these two aspects. In vitro dissolution methods (sample separation and dialysis bag methods) were developed to evaluate the release behaviors of Invega Sustenna® and four lots showed a similar dissolution pattern. Furthermore, following a single-dose intramuscular administration to rats, two batches of Invega Sustenna® with the largest size differences demonstrated comparable plasma concentration-time profiles and pharmacokinetics parameters, indicative of one month long-acting release. In summary, we established a systematic quality characteristics assessment for Invega Sustenna®, including particle size distribution, particle morphology, thermal characteristics, crystalline properties, in vitro dissolution kinetics and in vivo pharmacokinetics. Our work will assist pharmaceutical companies and regulatory agencies in the development and regulatory assessment of novel or generic products of long-acting injectable suspension.

Application of signal separation to diffraction image compression and serial crystallography

We present here a methodology for real-time analysis of diffraction images acquired at a high frame rate (925 Hz) and its application to macromolecular serial crystallography at ESRF. We introduce a new signal-separation algorithm, able to distinguish the amorphous (or powder diffraction) component from the diffraction signal originating from single crystals. It relies on the ability to work efficiently in azimuthal space and is implemented in pyFAI, the fast azimuthal integration library. Two applications are built upon this separation algorithm: a lossy compression algorithm and a peak-picking algorithm. The performances of both are assessed by comparing data quality after reduction with XDS and CrystFEL.

Characterization and calibration of DECTRIS PILATUS3 X CdTe 2M high-Z hybrid pixel detector for high-precision powder diffraction measurements

Silicon-based hybrid photon-counting pixel detectors have become the standard for diffraction experiments of all types at low and moderate X-ray energies. More recently, hybrid pixel detectors with high-Z materials have become available, opening up the benefits of this technology for high-energy diffraction experiments. However, detection layers made of high-Z materials are less perfect than those made of silicon, so care must be taken to correct the data in order to remove systematic errors in detector response introduced by inhomogeneities in the detection layer, in addition to the variation of the response of the electronics. In this paper we discuss the steps necessary to obtain the best-quality powder diffraction data from these detectors, and demonstrate that these data are significantly superior to those acquired with other high-energy detector technologies.

Tutorial review on catalyst characterization and materials preparation for x-ray powder diffraction analysis

Tutorial review on catalyst characterization and materials preparation for x-ray powder diffraction analysis