cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.7777247
title: FileS4_Bartelme_nxrB_2019.arb

description: File S4 - Nitrospira nxrB, ARB database
DOI: 10.6084/m9.figshare.7777241
title: FileS3_Bartelme_Comammox_amoA_2019.arb

description: File S3 - Nitrospira amoA, comammox, ARB database
DOI: 10.6084/m9.figshare.7777247.v1
title: FileS4_Bartelme_nxrB_2019.arb

description: File S4 - Nitrospira nxrB, ARB database
DOI: 10.6084/m9.figshare.7777232
title: FileS2_Bartelme_Beta_amoA_2019.arb

description: File S2 - Betaproteobacterial amoA ARB database
DOI: 10.6084/m9.figshare.7777232.v1
title: FileS2_Bartelme_Beta_amoA_2019.arb

description: File S2 - Betaproteobacterial amoA ARB database
DOI: 10.6084/m9.figshare.7777241.v2
title: FileS3_Bartelme_Comammox_amoA_2019.arb

description: File S3 - Nitrospira amoA, comammox, ARB database
DOI: 10.6084/m9.figshare.7777241.v1
title: FileS3_Bartelme_Comammox_amoA_2019.arb

description: File S3 - Nitrospira amoA, comammox, ARB database
DOI: 10.6084/m9.figshare.7777088
title: Inhaler training and asthma knowledge are associated with a higher proportion of patients with correct inhaler technique in young but not in elderly asthmatic patients

description: <i>Objective:</i> Incorrect inhaler usage is frequent, particularly in elderly asthmatic patients. This study aimed at comparing inhaler technique errors and their determinants, as well inhaler technique self-perception versus real performance, between elderly and non-elderly asthmatics. <i>Methods:</i> Cross-sectional assessment of 92 elderly and 100 non-elderly asthmatics followed at specialty clinics. A standardized questionnaire was applied and inhaler technique demonstration was requested. Errors were assessed using checklists based on manufacturers’ instructions and inhaler technique was graded as correct, acceptable or incorrect. Chi-Square Test and Fischer’s Exact Test were used for comparative analysis of nominal variables. A <i>p</i> value equal to or less than 0.05 was considered statistically significant. <i>Results:</i> Inhaler technique was correct in a minority of elderly and young patients, without significant differences between study groups. Only 11.1% of the elderly who classified their inhaler as easy and 12.7% who stated their technique was correct had no errors. Previous regular inhaler training was associated with better actual performance in young but not in elderly patients. <i>Conclusion:</i> Our study showed that in spite of regular follow up at specialized outpatient clinics, inhaler devices are associated with a high frequency of errors in elderly and non-elderly asthmatics. In addition, most patients tend to overestimate their technique as correct. Finally, previous, frequent training was associated with a significantly higher percentage of patients showing correct or acceptable technique but only in non-elderly asthmatics, which suggests that elderly asthmatics may need specifically tailored inhaler education programs.
DOI: 10.6084/m9.figshare.7777088.v1
title: Inhaler training and asthma knowledge are associated with a higher proportion of patients with correct inhaler technique in young but not in elderly asthmatic patients

description: <i>Objective:</i> Incorrect inhaler usage is frequent, particularly in elderly asthmatic patients. This study aimed at comparing inhaler technique errors and their determinants, as well inhaler technique self-perception versus real performance, between elderly and non-elderly asthmatics. <i>Methods:</i> Cross-sectional assessment of 92 elderly and 100 non-elderly asthmatics followed at specialty clinics. A standardized questionnaire was applied and inhaler technique demonstration was requested. Errors were assessed using checklists based on manufacturers’ instructions and inhaler technique was graded as correct, acceptable or incorrect. Chi-Square Test and Fischer’s Exact Test were used for comparative analysis of nominal variables. A <i>p</i> value equal to or less than 0.05 was considered statistically significant. <i>Results:</i> Inhaler technique was correct in a minority of elderly and young patients, without significant differences between study groups. Only 11.1% of the elderly who classified their inhaler as easy and 12.7% who stated their technique was correct had no errors. Previous regular inhaler training was associated with better actual performance in young but not in elderly patients. <i>Conclusion:</i> Our study showed that in spite of regular follow up at specialized outpatient clinics, inhaler devices are associated with a high frequency of errors in elderly and non-elderly asthmatics. In addition, most patients tend to overestimate their technique as correct. Finally, previous, frequent training was associated with a significantly higher percentage of patients showing correct or acceptable technique but only in non-elderly asthmatics, which suggests that elderly asthmatics may need specifically tailored inhaler education programs.
DOI: 10.6084/m9.figshare.7777052
title: A new species of <i>Kentriodon</i> (Cetacea, Odontoceti, Kentriodontidae) from the Miocene of Japan

description: Kentriodontids are small- to medium-sized odontocetes with a wide geographic range that flourished during the Miocene. They are closely related to crown Delphinida. Seven fossil kentriodontid specimens have been recovered from the Haraichi Formation, Annaka Group (latest middle/earliest late Miocene, Serravallian/Tortonian), Gunma Prefecture, Japan. We describe and diagnose a new species of the genus <i>Kentriodon</i>. <i>Kentriodon nakajimai</i>, sp. nov., has a larger fossa for the hamular and preorbital lobes of the pterygoid sinuses, which suggests that the species was more highly adapted for diving than other <i>Kentriodon</i> species. Asymmetric development of left and right maxillary crests indicates asymmetric development of the facial muscles attached to the melon. If this is the case, it suggests that <i>K. nakajimai</i> possessed a more sophisticated echolocation system than other kentriodontids. Phylogenetic analysis suggests that <i>K. nakajimai</i> is most closely related to <i>K. obscurus</i> and the genus <i>Kentriodon</i> may have originated in the Pacific and then dispersed into the Atlantic several times.
DOI: 10.6084/m9.figshare.7777052.v1
title: A new species of <i>Kentriodon</i> (Cetacea, Odontoceti, Kentriodontidae) from the Miocene of Japan

description: Kentriodontids are small- to medium-sized odontocetes with a wide geographic range that flourished during the Miocene. They are closely related to crown Delphinida. Seven fossil kentriodontid specimens have been recovered from the Haraichi Formation, Annaka Group (latest middle/earliest late Miocene, Serravallian/Tortonian), Gunma Prefecture, Japan. We describe and diagnose a new species of the genus <i>Kentriodon</i>. <i>Kentriodon nakajimai</i>, sp. nov., has a larger fossa for the hamular and preorbital lobes of the pterygoid sinuses, which suggests that the species was more highly adapted for diving than other <i>Kentriodon</i> species. Asymmetric development of left and right maxillary crests indicates asymmetric development of the facial muscles attached to the melon. If this is the case, it suggests that <i>K. nakajimai</i> possessed a more sophisticated echolocation system than other kentriodontids. Phylogenetic analysis suggests that <i>K. nakajimai</i> is most closely related to <i>K. obscurus</i> and the genus <i>Kentriodon</i> may have originated in the Pacific and then dispersed into the Atlantic several times.
DOI: 10.6084/m9.figshare.7777040
title: Synthesis and single crystal structure of a new polymorph of 5, 10, 15, 20-tetrakis-(4-chlorophenyl) porphyrin, H<sub>2</sub>TTPCl<sub>4</sub>: Spectroscopic investigation of aggregation of H<sub>2</sub>TTPCl<sub>4</sub>

description: 5, 10, 15, 20-tetrakis-(4-chlorophenyl) porphyrin, H<sub>2</sub>TTPCl<sub>4</sub>, has been isolated as a new polymorph following the modified Adler’s method and its X-ray crystal structure solved. The new polymorph (<b>I</b>) crystallises in the monoclinic space group, P2<sub>1</sub>/n with a = 10.1574(5) Å, b = 8.9827(4) Å, c = 20.9350(8) Å, β = 102.532(4)°, V = 1864.62(15) Å<sup>3</sup>, Z = 2. The previously found polymorph, prepared using Lindsay method was crystallised in monoclinic space group, P2<sub>1</sub>/a with a = 15.776 (13) Å, b = 8.646 (3) Å, c = 14.087 (5) Å, β = 96.05 (5)°, V = 1910.7 (3) Å<sup>3</sup>, Z = 2. The main difference between the two polymorphs seems to be the different packing arrangement of molecules in their crystal lattices. The dramatic self aggregation property of new polymorph (<b>I</b>) has also been investigated. The investigation reveals that under certain conditions of solute concentration and pH of the media, the compound exhibits a strong tendency to exist in a prominent self aggregated state in head-to-tail type (j-aggregation) molecular alignment. The self association behaviour of (<b>I</b>) was confirmed by UV-Vis absorption spectra, performed in chloroform by varying concentrations and pH changes and <sup>1</sup>H NMR spectra, performed in deuterated chloroform at varying concentrations and their results have been discussed in detail.
DOI: 10.6084/m9.figshare.7777037
title: Salt and co-crystal formation from the reaction of fumaric acid with different N-heterocyclic compounds: Experimental and DFT study

description: In this work, four fumaric acid adducts with different nitrogenous bases were synthesized and characterized with FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and UV-Vis. spectroscopies. The solid-state structures of the compounds were determined by X-ray diffraction analysis. In addition, quantum chemical calculations employing density functional theory (DFT/B3LYP) method with the 6 − 311++G(d,p) basis set were performed to study the structural and spectroscopic properties of the compounds, and the results were compared with the experimental findings. X-ray analysis suggests that the crystal structures is stabilized by O–H···O, N–H···O, O–H···N and C–H···O type hydrogen bonds and also π···π stacking interactions. The harmony between the experimental and theoretical structural and spectroscopic data is acceptable in general.
DOI: 10.6084/m9.figshare.7777037.v1
title: Salt and co-crystal formation from the reaction of fumaric acid with different N-heterocyclic compounds: Experimental and DFT study

description: In this work, four fumaric acid adducts with different nitrogenous bases were synthesized and characterized with FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and UV-Vis. spectroscopies. The solid-state structures of the compounds were determined by X-ray diffraction analysis. In addition, quantum chemical calculations employing density functional theory (DFT/B3LYP) method with the 6 − 311++G(d,p) basis set were performed to study the structural and spectroscopic properties of the compounds, and the results were compared with the experimental findings. X-ray analysis suggests that the crystal structures is stabilized by O–H···O, N–H···O, O–H···N and C–H···O type hydrogen bonds and also π···π stacking interactions. The harmony between the experimental and theoretical structural and spectroscopic data is acceptable in general.
DOI: 10.6084/m9.figshare.7777040.v1
title: Synthesis and single crystal structure of a new polymorph of 5, 10, 15, 20-tetrakis-(4-chlorophenyl) porphyrin, H<sub>2</sub>TTPCl<sub>4</sub>: Spectroscopic investigation of aggregation of H<sub>2</sub>TTPCl<sub>4</sub>

description: 5, 10, 15, 20-tetrakis-(4-chlorophenyl) porphyrin, H<sub>2</sub>TTPCl<sub>4</sub>, has been isolated as a new polymorph following the modified Adler’s method and its X-ray crystal structure solved. The new polymorph (<b>I</b>) crystallises in the monoclinic space group, P2<sub>1</sub>/n with a = 10.1574(5) Å, b = 8.9827(4) Å, c = 20.9350(8) Å, β = 102.532(4)°, V = 1864.62(15) Å<sup>3</sup>, Z = 2. The previously found polymorph, prepared using Lindsay method was crystallised in monoclinic space group, P2<sub>1</sub>/a with a = 15.776 (13) Å, b = 8.646 (3) Å, c = 14.087 (5) Å, β = 96.05 (5)°, V = 1910.7 (3) Å<sup>3</sup>, Z = 2. The main difference between the two polymorphs seems to be the different packing arrangement of molecules in their crystal lattices. The dramatic self aggregation property of new polymorph (<b>I</b>) has also been investigated. The investigation reveals that under certain conditions of solute concentration and pH of the media, the compound exhibits a strong tendency to exist in a prominent self aggregated state in head-to-tail type (j-aggregation) molecular alignment. The self association behaviour of (<b>I</b>) was confirmed by UV-Vis absorption spectra, performed in chloroform by varying concentrations and pH changes and <sup>1</sup>H NMR spectra, performed in deuterated chloroform at varying concentrations and their results have been discussed in detail.
DOI: 10.6084/m9.figshare.7777031
title: The influence of operator and wheelchair factors on wheelchair propulsion effort

description: <b>Purpose:</b> The goal of this study was to evaluate the relative influence of operator and wheelchair factors on propulsion effort during over-ground wheelchair manoeuvres. <b>Method:</b> This observational study included 23 full-time manual wheelchair users and 13 able-bodied subjects. The operator factors included shoulder position, aerobic capacity and propulsion strength. The wheelchair factors included system mass, weight distribution, and frictional loss in straight and turning trajectories. The performance of over-ground manoeuvres was defined as the propulsion effort measured by VO<sub>2</sub> as operators propelled along a modified figure-8 course on tile and carpet surfaces. <b>Results:</b> According to our regression model, shoulder position was the only significant contributor within operator factors, whereas weight distribution was the only significant contributor within wheelchair factors in influencing propulsion efforts. When combining operator and mechanical factors in the regression model, weight distribution became the only significant contributor to influence propulsion effort. <b>Conclusion:</b> Weight distribution and shoulder position had a significant influence on propulsion effort. These variables are related to the operator’s relationship to the drive wheels. However, system mass and muscle strength had the least influence on wheelchair manoeuvres. Our finding can help clinicians to improve wheelchair configurations and manufacturers to improve wheelchair design by understanding the importance of shoulder position and weight distribution.Implication for rehabilitationStudying wheelchair manoeuvers by considering both wheelchair and operator factors might provide a unique insight to address the complex interactions among wheelchair designs and users.Propulsion effort decreases as percentage weight is increased on the drive wheels and the shoulder becomes more aligned with the axle position, which highlights the need to optimize wheelchair axle position.Wheelchair configuration, as represented by weight distribution, had a more significant influence on everyday manoeuvre than wheelchair mass does.It is essential for wheelchair users to choose a wheelchair that can match their daily needs and anthropometric measurements for saving propulsion efforts. Studying wheelchair manoeuvers by considering both wheelchair and operator factors might provide a unique insight to address the complex interactions among wheelchair designs and users. Propulsion effort decreases as percentage weight is increased on the drive wheels and the shoulder becomes more aligned with the axle position, which highlights the need to optimize wheelchair axle position. Wheelchair configuration, as represented by weight distribution, had a more significant influence on everyday manoeuvre than wheelchair mass does. It is essential for wheelchair users to choose a wheelchair that can match their daily needs and anthropometric measurements for saving propulsion efforts.
DOI: 10.6084/m9.figshare.7777031.v1
title: The influence of operator and wheelchair factors on wheelchair propulsion effort

description: <b>Purpose:</b> The goal of this study was to evaluate the relative influence of operator and wheelchair factors on propulsion effort during over-ground wheelchair manoeuvres. <b>Method:</b> This observational study included 23 full-time manual wheelchair users and 13 able-bodied subjects. The operator factors included shoulder position, aerobic capacity and propulsion strength. The wheelchair factors included system mass, weight distribution, and frictional loss in straight and turning trajectories. The performance of over-ground manoeuvres was defined as the propulsion effort measured by VO<sub>2</sub> as operators propelled along a modified figure-8 course on tile and carpet surfaces. <b>Results:</b> According to our regression model, shoulder position was the only significant contributor within operator factors, whereas weight distribution was the only significant contributor within wheelchair factors in influencing propulsion efforts. When combining operator and mechanical factors in the regression model, weight distribution became the only significant contributor to influence propulsion effort. <b>Conclusion:</b> Weight distribution and shoulder position had a significant influence on propulsion effort. These variables are related to the operator’s relationship to the drive wheels. However, system mass and muscle strength had the least influence on wheelchair manoeuvres. Our finding can help clinicians to improve wheelchair configurations and manufacturers to improve wheelchair design by understanding the importance of shoulder position and weight distribution.Implication for rehabilitationStudying wheelchair manoeuvers by considering both wheelchair and operator factors might provide a unique insight to address the complex interactions among wheelchair designs and users.Propulsion effort decreases as percentage weight is increased on the drive wheels and the shoulder becomes more aligned with the axle position, which highlights the need to optimize wheelchair axle position.Wheelchair configuration, as represented by weight distribution, had a more significant influence on everyday manoeuvre than wheelchair mass does.It is essential for wheelchair users to choose a wheelchair that can match their daily needs and anthropometric measurements for saving propulsion efforts. Studying wheelchair manoeuvers by considering both wheelchair and operator factors might provide a unique insight to address the complex interactions among wheelchair designs and users. Propulsion effort decreases as percentage weight is increased on the drive wheels and the shoulder becomes more aligned with the axle position, which highlights the need to optimize wheelchair axle position. Wheelchair configuration, as represented by weight distribution, had a more significant influence on everyday manoeuvre than wheelchair mass does. It is essential for wheelchair users to choose a wheelchair that can match their daily needs and anthropometric measurements for saving propulsion efforts.
DOI: 10.6084/m9.figshare.7776839
title: Supplementary Material for: The Prevalence of Metabolically Healthy and Unhealthy Obesity according to Different Criteria

description: <b><i>Objective:</i></b> Obesity-related disease risks may vary depending on whether the subject has metabolically healthy obesity (MHO) or metabolically unhealthy obesity (MUO). At least 5 definitions/criteria of obesity and metabolic disorders have been documented in the literature, yielding uncertainties in a reliable international comparison of obesity phenotype prevalence. This report aims to compare differences in MHO and MUO prevalence according to the 5 most frequently used definitions.<b><i> Methods:</i></b> A random sample of 4,757 adults aged 35 years and older (male 51.1%) was enrolled. Obesity was defined either according to body mass index or waist circumference, and the definitions of metabolic abnormalities were derived from 5 different criteria. <b><i>Results:</i></b> In MHO, the highest prevalence was obtained when using the homeostasis model assessment (HOMA) criteria (13.6%), followed by the Chinese Diabetes Society (11.4%), Adult Treatment Panel III (10.3%), Wildman (5.2%), and Karelis (4.2%) criteria; however, the MUO prevalence had an opposite trend to MHO prevalence. The magnitude of differences in the age-specific prevalence of MHO and MUO varied greatly and ranked in different orders. The proportion of insulin resistance for MHO and MUO individuals differed significantly regardless of which metabolic criterion was used.<b><i> Conclusion:</i></b> The prevalence of MHO and MUO in the Chinese population varies according to different definitions of obesity and metabolic disorders.
DOI: 10.6084/m9.figshare.7776839.v1
title: Supplementary Material for: The Prevalence of Metabolically Healthy and Unhealthy Obesity according to Different Criteria

description: <b><i>Objective:</i></b> Obesity-related disease risks may vary depending on whether the subject has metabolically healthy obesity (MHO) or metabolically unhealthy obesity (MUO). At least 5 definitions/criteria of obesity and metabolic disorders have been documented in the literature, yielding uncertainties in a reliable international comparison of obesity phenotype prevalence. This report aims to compare differences in MHO and MUO prevalence according to the 5 most frequently used definitions.<b><i> Methods:</i></b> A random sample of 4,757 adults aged 35 years and older (male 51.1%) was enrolled. Obesity was defined either according to body mass index or waist circumference, and the definitions of metabolic abnormalities were derived from 5 different criteria. <b><i>Results:</i></b> In MHO, the highest prevalence was obtained when using the homeostasis model assessment (HOMA) criteria (13.6%), followed by the Chinese Diabetes Society (11.4%), Adult Treatment Panel III (10.3%), Wildman (5.2%), and Karelis (4.2%) criteria; however, the MUO prevalence had an opposite trend to MHO prevalence. The magnitude of differences in the age-specific prevalence of MHO and MUO varied greatly and ranked in different orders. The proportion of insulin resistance for MHO and MUO individuals differed significantly regardless of which metabolic criterion was used.<b><i> Conclusion:</i></b> The prevalence of MHO and MUO in the Chinese population varies according to different definitions of obesity and metabolic disorders.
DOI: 10.6084/m9.figshare.7776827
title: Membrane partitioning of peptide aggregates: coarse-grained molecular dynamics simulations

description: Coarse-grained molecular dynamics (CGMD) simulation technique (MARTINI force field) is applied to monitor the aggregation of helical peptides representing the transmembrane sequence and its extension of bone marrow stromal cell antigen 2 (BST-2). One of the peptides is coupled with a protein transducing domain (PTD) of nine arginine residues (R9) at its <i>N</i>-terminal side as well as a peptide, pep11**, which has been shown to bind to human papilloma virus 16 (HPV16) E6 oncoprotein. A short hydrophobic stretch of the transmembrane domain (TMD) of BST-2 aggregates the fastest and inserts into a lipid membrane. An aggregate of R9-pep11** attaches to the membrane <i>via</i> simultaneous contact of many arginine residues. Monomers from the aggregates of the shortest of the hydrophobic TMDs dissolve into the opposing leaflet when the aggregate spans the bilayer. A ‘flipping’ of the individual monomeric peptides is not observed. Communicated by Ramaswamy H. Sarma