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Materials Data Science Ontology (MDS-Onto): Unifying Domain Knowledge in Materials and Applied Data Science
Get PDFOntologies have gained popularity in the scientific community as a means of standardizing concepts and terminology used in metadata across different institutions to facilitate data comprehension, sharing, and reuse. Despite the existence of frameworks and guidelines for building ontologies, the processes and standards used to develop ontologies still differ significantly, particularly in Materials Science. Our goal with the MDS-Onto Framework is to provide a unified and automated system for ontology development in the Materials and Data Sciences. This framework offers recommendations on where to publish ontologies online, how to best integrate them within the semantic web, and which formats to store and share ontologies. The framework aims to enhance the findability and interoperability of these ontologies. One critical component of the MDS-Onto Framework is the bilingual FAIRmaterials Python and R package, a practical and user-friendly tool for scientists to create and visualize ontologies effectively. We also present two domain ontologies created with our framework, X-ray diffraction and Photovoltaics(PV), to demonstrate the practical application and steps for implementing materials in ontology creation and merging. These cases highlight our framework\u27s feasibility and efficiency
Conformational Dynamics of Wild-Type Neuroserpin In Relation To Human Protein Misfolding Diseases
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Investigation of Rare Earth Element Binding to a Surface-Bound Affinity Peptide Derived from EF-Hand Loop I of Lanmodulin
Get PDFBioinspired strategies have been given extensive attention for the recovery of rare earth elements (REEs) from waste streams because of their high selectivity, regeneration potential, and sustainability as well as low cost. Lanmodulin protein is an emerging biotechnology that is highly selective for REE binding. Mimicking lanmodulin with shorter peptides is advantageous because they are simpler and potentially easier to manipulate and optimize. Lanmodulin-derived peptides have been found to bind REEs, but their properties have not been explored when immobilized on solid substrates, which is required for many advanced separation technologies. Here, two peptides, LanM1 and scrambled LanM1, are designed from the EF-hand loop 1 of lanmodulin and investigated for their binding affinity toward different REEs when surface-bound. First, the ability of LanM1 to bind REEs was confirmed and characterized in solution using circular dichroism (CD), nuclear magnetic resonance (NMR), and molecular dynamics (MD) simulations for Ce(III) ions. Isothermal titration calorimetry (ITC) was used to further analyze the binding of the LanM1 to Ce(III), Nd(III), Eu(III), and Y(III) ions and in low-pH conditions. The performance of the immobilized peptides on a model gold surface was examined using a quartz crystal microbalance with dissipation (QCM-D). The studies show that the LanM1 peptide has a stronger REE binding affinity than that of scrambled LanM1 when in solution and when immobilized on a gold surface. QCM-D data were fit to the Langmuir adsorption model to estimate the surface-bound dissociation constant (Kd) of LanM1 with Ce(III) and Nd(III). The results indicate that LanM1 peptides maintain a high affinity for REEs when immobilized, and surface-bound LanM1 has no affinity for potential competitor calcium and copper ions. The utility of surface-bound LanM1 peptides was further demonstrated by immobilizing them to gold nanoparticles (GNPs) and capturing REEs from solution in experiments utilizing an Arsenazo III-based colorimetric dye displacement assay and ultraviolet-visible (UV-vis) spectrophotometry. The saturated adsorption capacity of GNPs was estimated to be around 3.5 μmol REE/g for Ce(III), Nd(III), Eu(III), and Y(III) ions, with no binding of non-REE Ca(II) ions observed
Indefinitely Flat Circular Velocities and the Baryonic Tully-Fisher Relation from Weak Lensing
Get PDFWe use a new deprojection formula to infer the gravitational potential around isolated galaxies from weak gravitational lensing. The results imply circular velocity curves that remain flat for hundreds of kiloparsecs, greatly extending the classic result from 21 cm observations. Indeed, there is no clear hint of a decline out to 1 Mpc, well beyond the expected virial radii of dark matter halos. Binning the data by mass reveals a correlation with the flat circular speed that closely agrees with the baryonic Tully-Fisher relation known from kinematic data. These results apply to both early- and late-type galaxies, indicating a common universal behavior
Radial Acceleration Relation of Galaxies with Joint Kinematic and Weak-Lensing Data
Get PDFWe combine kinematic and gravitational lensing data to construct the Radial Acceleration Relation (RAR) of galaxies over a large dynamic range. We improve on previous weak-lensing studies in two ways. First, we compute stellar masses using the same stellar population model as for the kinematic data. Second, we introduce a new method for converting excess surface density profiles to radial accelerations. This method is based on a new deprojection formula which is exact, computationally efficient, and gives smaller systematic uncertainties than previous methods. We find that the RAR inferred from weak-lensing data smoothly continues that inferred from kinematic data by about 2.5 dex in acceleration. Contrary to previous studies, we find that early- and late-type galaxies lie on the same joint RAR when a sufficiently strict isolation criterion is adopted and their stellar and gas masses are estimated consistently with the kinematic RAR
The Influence of Trauma History on Opiate Use Disorder in an Urban Treatment Facility in Pennsylvania
No full textBackground: Opioid use disorder is one of the most severe forms of substance use disorder and is associated with high morbidity and mortality. Opiate overdose deaths in the US are increasing every year, claiming over 100,000 lives in 2022. Psychological trauma exposure and post-traumatic stress disorder are major health problems in the United States and may contribute to the development of an opiate use disorder. The purpose of this study was to examine the association of psychological trauma exposure and post-traumatic stress disorder with opiate use disorder. Methods: This study used a retrospective design with a convenience sample size of n = 150 participants diagnosed with opiate use disorder or substance use disorder from a drug treatment center in urban Pennsylvania. Retrospective data was collected on demographic characteristics, trauma exposures, diagnoses of post-traumatic stress disorder, opiate use disorder, and substance use disorder. Demographic data was gathered using a demographic survey, psychological trauma exposure was documented using the self-reported Life Events Checklist, and a diagnosis of post-traumatic stress disorder, opiate use disorder, and substance use disorder was confirmed as documented in the medical record by mental health providers. Results: Persons with psychological trauma exposure \u3e5 are more likely to develop opiate use disorder, Chi-Square (χ2 = 5.17, df = 1, p = 0.023). Conclusion: Our study showed that psychological trauma exposure may lead to opiate use disorder, emphasizing the importance of identification of psychological trauma exposure and post-traumatic stress disorder diagnosis as part of trauma-informed strategies during the treatment of persons with opiate use disorder to help prevent disability and death
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