How should the completeness and quality of curated nanomaterial data be evaluated?

Nanotechnology is of increasing significance. Curation of nanomaterial data into electronic databases offers opportunities to better understand and predict nanomaterials' behaviour. This supports innovation in, and regulation of, nanotechnology. It is commonly understood that curated data need to be sufficiently complete and of sufficient quality to serve their intended purpose. However, assessing data completeness and quality is non-trivial in general and is arguably especially difficult in the nanoscience area, given its highly multidisciplinary nature. The current article, part of the Nanomaterial Data Curation Initiative series, addresses how to assess the completeness and quality of (curated) nanomaterial data. In order to address this key challenge, a variety of related issues are discussed: the meaning and importance of data completeness and quality, existing approaches to their assessment and the key challenges associated with evaluating the completeness and quality of curated nanomaterial data. Considerations which are specific to the nanoscience area and lessons which can be learned from other relevant scientific disciplines are considered. Hence, the scope of this discussion ranges from physicochemical characterisation requirements for nanomaterials and interference of nanomaterials with nanotoxicology assays to broader issues such as minimum information checklists, toxicology data quality schemes and computational approaches that facilitate evaluation of the completeness and quality of (curated) data. This discussion is informed by a literature review and a survey of key nanomaterial data curation stakeholders. Finally, drawing upon this discussion, recommendations are presented concerning the central question: how should the completeness and quality of curated nanomaterial data be evaluated

Organometallische Synthese von Nanopartikeln, Kolloiden und Clustern unter wasserfreien Bedingungen

Die Synthese gemischt metallischer bzw. gemischt elementarer Nanopartikel stellt heutzutage immer noch eine große Herausforderung dar. In Kooperation mit der Heinrich-Heine-Universität in dem DFG-Forschungsprojekt SPP 1708 konnte die Synthese von Ni/Ga-Nanopartikeln und -Kolloiden durch eine (Co-)Hydrogenolyse von Ni- und Ga-Precursoren in organischen Lösungsmitteln oder durch eine Co-Pyrolyse mit diesen Precursoren in der ionischen Flüssigkeit [BMIm][BF$_4$] dargestellt werden. In dem Kooperationsprojekt "Neue Absorbermaterialien für Dünnschichtsolarzellen mit Nanopartikeln aus unbegrenzt verfügbaren Materialien" (NADNuM) konnten durch die Reaktion von Cu(Oleat)$_2$, Cu(dmap)$_2$ oder Cu(OAc)$_2$ als Kupferquelle mit organischen Schwefelquelle verschiedene, stabile Kupfersulfid-Nanopartikel erhalten und charakterisiert werden. Darüber hinaus wurde der intermetallische Al/Cu-Cluster mit der Formel [(Cp$^*$AlCu)$_6$H$_4$] als möglicher Precursor auf dem Weg zur Synthese von Al/Cu-Nanopartikeln untersucht

The impact of stratospheric aerosol heating on the frozen hydrometeor transport pathways in the tropical tropopause layer

The exceptionally low temperature in the tropical tropopause layer (TTL) restricts the amount of water vapor entering the stratosphere. However, moisture may also enter the stratosphere in its frozen state, and the amount thereof depends on hydrometeor sedimentation and air vertical velocity. We investigate the sensitivity of frozen hydrometeor transport pathways to substantial perturbations of the TTL temperature structure in global storm-resolving model simulations. A special focus is laid on the question which process—convection, slow upwelling within the background velocity field, in-cloud radiative processes, gravity waves or turbulence—is responsible for most of the transport. The study shows that the main contribution to the frozen hydrometeor flux is cold-point overshooting convection in both the control and perturbed scenario. The average convective event transports an increased amount of frozen hydrometeors at the cold-point tropopause, when the later is warmed. This finding can be explained by scaling of frozen moisture content with Clausius Clapeyron in a saturated environment.ISSN:1748-9326ISSN:1748-931

Alterations of stress-related glucocorticoids and endocannabinoids in hair of chronic cocaine users

Background: Previous research in animals and humans has demonstrated a potential role of stress regulatory systems, such as the hypothalamic-pituitary-adrenal (HPA) axis and the endocannabinoid (eCB) system, in the development of substance use disorders. We thus investigated alterations of HPA and eCB markers in individuals with chronic cocaine use disorder by using an advanced hair analysis technique. Methods: We compared hair concentrations of glucocorticoids (cortisone, cortisol) and of the eCBs 2-arachidonylglycerol, anandamide (AEA), oleoylethanolamide (OEA), and palmitoylethanolamide (PEA) between 48 recreational cocaine users (RCU), 25 dependent cocaine users (DCU) and 67 stimulant-naïve controls. Self-reported substance use and hair concentrations of substances were also assessed. Results: Significantly higher concentrations of hair cortisone were found in RCU and DCU when compared to controls. Hair concentrations of OEA and PEA were significantly lower in DCU compared to RCU and controls. Additionally, within cocaine users, elevated cocaine hair concentration was a significant predictor for increased glucocorticoid and decreased OEA hair levels. Moreover, higher MDMA hair concentration was correlated with elevated cortisone and AEA, OEA, PEA levels in hair within cocaine users, while more self-reported cannabis use was associated with lower eCBs levels in hair across the total sample. Conclusion: Our findings support the hypothesis that the HPA axis and eCB system might be important regulators for substance use disorders. The mechanistic understanding of changes in glucocorticoid and eCB levels in future research might be a promising pharmacological target to reduce stress-induced craving and relapse specifically in cocaine use disorder. Keywords: addiction; cortisol; endocannabinoids; hair; stimulants; substance use disorder

Alterations of Stress-Related Glucocorticoids and Endocannabinoids in Hair of Chronic Cocaine Users

Background Previous research in animals and humans has demonstrated a potential role of stress regulatory systems, such as the hypothalamic-pituitary-adrenal (HPA) axis and the endocannabinoid (eCB) system, in the development of substance use disorders. We thus investigated alterations of HPA and eCB markers in individuals with chronic cocaine use disorder by using an advanced hair analysis technique. Methods We compared hair concentrations of glucocorticoids (cortisone, cortisol) and the eCBs 2-arachidonylglycerol, anandamide (AEA), oleoylethanolamide (OEA), and palmitoylethanolamide (PEA) between 48 recreational cocaine users (RCU), 25 dependent cocaine users (DCU), and 67 stimulant-naive controls. Self-reported substance use and hair concentrations of substances were also assessed. Results Significantly higher concentrations of hair cortisone were found in RCU and DCU compared with controls. Hair concentrations of OEA and PEA were significantly lower in DCU compared with RCU and controls. Additionally, within cocaine users, elevated cocaine hair concentration was a significant predictor for increased glucocorticoid and decreased OEA hair levels. Moreover, higher 3,4-methyl enedioxymethamphetamine hair concentration was correlated with elevated cortisone and AEA, OEA, and PEA levels in hair within cocaine users, whereas more self-reported cannabis use was associated with lower eCBs levels in hair across the total sample. Conclusion Our findings support the hypothesis that the HPA axis and eCB system might be important regulators for substance use disorders. The mechanistic understanding of changes in glucocorticoid and eCB levels in future research might be a promising pharmacological target to reduce stress-induced craving and relapse specifically in cocaine use disorder.Funding Agencies|Forschungskredit of the University of Zurich [FK-20-041]; Swiss National Science Foundation (SNSF)Swiss National Science Foundation (SNSF) [PP00P1-123516/1, PP00P1-146326/1]; Olga Mayenfisch Foundation</p

ICON-Sapphire: simulating the components of the Earth system and their interactions at kilometer and subkilometer scales

International audienceState-of-the-art Earth system models typically employ grid spacings of O(100 km), which is too coarse to explicitly resolve main drivers of the flow of energy and matter across the Earth system. In this paper, we present the new ICON-Sapphire model configuration, which targets a representation of the components of the Earth system and their interactions with a grid spacing of 10 km and finer. Through the use of selected simulation examples, we demonstrate that ICON-Sapphire can (i) be run coupled globally on seasonal timescales with a grid spacing of 5 km, on monthly timescales with a grid spacing of 2.5 km, and on daily timescales with a grid spacing of 1.25 km; (ii) resolve large eddies in the atmosphere using hectometer grid spacings on limited-area domains in atmosphere-only simulations; (iii) resolve submesoscale ocean eddies by using a global uniform grid of 1.25 km or a telescoping grid with the finest grid spacing at 530 m, the latter coupled to a uniform atmosphere; and (iv) simulate biogeochemistry in an ocean-only simulation integrated for 4 years at 10 km. Comparison of basic features of the climate system to observations reveals no obvious pitfalls, even though some observed aspects remain difficult to capture. The throughput of the coupled 5 km global simulation is 126 simulated days per day employing 21 % of the latest machine of the German Climate Computing Center. Extrapolating from these results, multi-decadal global simulations including interactive carbon are now possible, and short global simulations resolving large eddies in the atmosphere and submesoscale eddies in the ocean are within reach

ICON-Sapphire: simulating the components of the Earth system and their interactions at kilometer and subkilometer scales

International audienceState-of-the-art Earth system models typically employ grid spacings of O(100 km), which is too coarse to explicitly resolve main drivers of the flow of energy and matter across the Earth system. In this paper, we present the new ICON-Sapphire model configuration, which targets a representation of the components of the Earth system and their interactions with a grid spacing of 10 km and finer. Through the use of selected simulation examples, we demonstrate that ICON-Sapphire can (i) be run coupled globally on seasonal timescales with a grid spacing of 5 km, on monthly timescales with a grid spacing of 2.5 km, and on daily timescales with a grid spacing of 1.25 km; (ii) resolve large eddies in the atmosphere using hectometer grid spacings on limited-area domains in atmosphere-only simulations; (iii) resolve submesoscale ocean eddies by using a global uniform grid of 1.25 km or a telescoping grid with the finest grid spacing at 530 m, the latter coupled to a uniform atmosphere; and (iv) simulate biogeochemistry in an ocean-only simulation integrated for 4 years at 10 km. Comparison of basic features of the climate system to observations reveals no obvious pitfalls, even though some observed aspects remain difficult to capture. The throughput of the coupled 5 km global simulation is 126 simulated days per day employing 21 % of the latest machine of the German Climate Computing Center. Extrapolating from these results, multi-decadal global simulations including interactive carbon are now possible, and short global simulations resolving large eddies in the atmosphere and submesoscale eddies in the ocean are within reach

ICON-Sapphire: simulating the components of the Earth system and their interactions at kilometer and subkilometer scales

International audienceState-of-the-art Earth system models typically employ grid spacings of O(100 km), which is too coarse to explicitly resolve main drivers of the flow of energy and matter across the Earth system. In this paper, we present the new ICON-Sapphire model configuration, which targets a representation of the components of the Earth system and their interactions with a grid spacing of 10 km and finer. Through the use of selected simulation examples, we demonstrate that ICON-Sapphire can (i) be run coupled globally on seasonal timescales with a grid spacing of 5 km, on monthly timescales with a grid spacing of 2.5 km, and on daily timescales with a grid spacing of 1.25 km; (ii) resolve large eddies in the atmosphere using hectometer grid spacings on limited-area domains in atmosphere-only simulations; (iii) resolve submesoscale ocean eddies by using a global uniform grid of 1.25 km or a telescoping grid with the finest grid spacing at 530 m, the latter coupled to a uniform atmosphere; and (iv) simulate biogeochemistry in an ocean-only simulation integrated for 4 years at 10 km. Comparison of basic features of the climate system to observations reveals no obvious pitfalls, even though some observed aspects remain difficult to capture. The throughput of the coupled 5 km global simulation is 126 simulated days per day employing 21 % of the latest machine of the German Climate Computing Center. Extrapolating from these results, multi-decadal global simulations including interactive carbon are now possible, and short global simulations resolving large eddies in the atmosphere and submesoscale eddies in the ocean are within reach