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Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?
Lynch, I, Afantitis, A, Exner, T, Himly, M, Lobaskin, V, Doganis, P, Maier, D, Sanabria, N, Papadiamantis, AG, Rybinska-Fryca, A, et al
Nanomaterials (Basel, Switzerland). 2020;(12)
Abstract
Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a "nano" extension to the InChI standard.
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Systematic review of physical activity and cognitive development in early childhood.
Carson, V, Hunter, S, Kuzik, N, Wiebe, SA, Spence, JC, Friedman, A, Tremblay, MS, Slater, L, Hinkley, T
Journal of science and medicine in sport. 2016;(7):573-8
Abstract
OBJECTIVES To comprehensively review all observational and experimental studies examining the relationship between physical activity and cognitive development during early childhood (birth to 5 years). DESIGN Systematic review. METHODS Electronic databases were searched in July, 2014. No study design, date, or language limits were imposed on the search. Included studies had to be published, peer reviewed articles that satisfied the a priori determined population (apparently healthy children aged birth to 5 years), intervention (duration, intensity, frequency, or patterns of physical activity), comparator (various durations, intensity, or patterns of physical activity), and outcome (cognitive development) study criteria. Study quality and risk of bias were assessed in December 2014. RESULTS A total of seven studies, representing 414 participants from five different countries met the inclusion criteria, including two observational and five experimental studies. Six studies found increased or higher duration/frequency of physical activity had statistically significant (p<0.05) beneficial effects on at least one cognitive development outcome, including 67% of the outcomes assessed in the executive function domain and 60% in the language domain. No study found that increased or higher duration/frequency of physical activity had statistically significant detrimental effects on cognitive development. Six of the seven studies were rated weak quality with a high risk of bias. CONCLUSIONS This review provides some preliminary evidence that physical activity may have beneficial effects on cognitive development during early childhood. Given the shortage of the information and the weak quality of available evidence, future research is needed to strengthen the evidence base in this area.
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Oral sucrose for heel lance increases adenosine triphosphate use and oxidative stress in preterm neonates.
Asmerom, Y, Slater, L, Boskovic, DS, Bahjri, K, Holden, MS, Phillips, R, Deming, D, Ashwal, S, Fayard, E, Angeles, DM
The Journal of pediatrics. 2013;(1):29-35.e1
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Abstract
OBJECTIVE To examine the effects of sucrose on pain and biochemical markers of adenosine triphosphate (ATP) degradation and oxidative stress in preterm neonates experiencing a clinically required heel lance. STUDY DESIGN Preterm neonates that met study criteria (n = 131) were randomized into 3 groups: (1) control; (2) heel lance treated with placebo and non-nutritive sucking; and (3) heel lance treated with sucrose and non-nutritive sucking. Plasma markers of ATP degradation (hypoxanthine, xanthine, and uric acid) and oxidative stress (allantoin) were measured before and after the heel lance. Pain was measured with the Premature Infant Pain Profile. Data were analyzed by the use of repeated-measures ANOVA and Spearman rho. RESULTS We found significant increases in plasma hypoxanthine and uric acid over time in neonates who received sucrose. We also found a significant negative correlation between pain scores and plasma allantoin concentration in a subgroup of neonates who received sucrose. CONCLUSION A single dose of oral sucrose, given before heel lance, significantly increased ATP use and oxidative stress in premature neonates. Because neonates are given multiple doses of sucrose per day, randomized trials are needed to examine the effects of repeated sucrose administration on ATP degradation, oxidative stress, and cell injury.
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Electrical signatures of ethanol-liquid mixtures: implications for monitoring biofuels migration in the subsurface.
Personna, YR, Slater, L, Ntarlagiannis, D, Werkema, D, Szabo, Z
Journal of contaminant hydrology. 2013;(1):99-107
Abstract
Ethanol (EtOH), an emerging contaminant with potential direct and indirect environmental effects, poses threats to water supplies when spilled in large volumes. A series of experiments was directed at understanding the electrical geophysical signatures arising from groundwater contamination by ethanol. Conductivity measurements were performed at the laboratory scale on EtOH-water mixtures (0 to 0.97 v/v EtOH) and EtOH-salt solution mixtures (0 to 0.99 v/v EtOH) with and without a sand matrix using a conductivity probe and a four-electrode electrical measurement over the low frequency range (1-1000 Hz). A Lichtenecker-Rother (L-R) type mixing model was used to simulate electrical conductivity as a function of EtOH concentration in the mixture. For all three experimental treatments increasing EtOH concentration resulted in a decrease in measured conductivity magnitude (|σ|). The applied L-R model fitted the experimental data at concentration ≤0.4v/v EtOH, presumably due to predominant and symmetric intermolecular (EtOH-water) interaction in the mixture. The deviation of the experimental |σ| data from the model prediction at higher EtOH concentrations may be associated with hydrophobic effects of EtOH-EtOH interactions in the mixture. The |σ| data presumably reflected changes in relative strength of the three types of interactions (water-water, EtOH-water, and EtOH-EtOH) occurring simultaneously in EtOH-water mixtures as the ratio of EtOH to water changed. No evidence of measurable polarization effects at the EtOH-water and EtOH-water-mineral interfaces over the investigated frequency range was found. Our results indicate the potential for using electrical measurements to characterize and monitor EtOH spills in the subsurface.