cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1132645.v4
title: Enhancement effect of lithium bonding on the strength of <i>π</i>-hole interactions in O<sub>2</sub>S···NCLi···NCX and O<sub>2</sub>S···CNLi···CNX complexes (X = H, F, CN, OH and CH<sub>3</sub>

description: As with Groups IV and V, some Group VI atoms may exhibit regions of low electronic density that are perpendicular to portions of a molecular framework. These positive regions can interact in a highly directional manner with any negative site, thereby giving rise to a directional interaction. This type of interaction is labelled as ‘π-hole’ bonding. In this study, <i>ab initio</i> calculations are performed to study the cooperativity effects between the π-hole bond and lithium bond interactions in O<sub>2</sub>S···NCLi···NCX and O<sub>2</sub>S···CNLi···CNX complexes, where X = H, F, CN, OH and CH<sub>3</sub>. These effects are investigated in terms of geometric and energetic features of the complexes, which are computed by the MP2/aug-cc-pVTZ method. Cooperative effects are found when S···N(C) and Li···N(C) bonds coexist in the same complex. The results indicate that the interaction energies of lithium and π-hole bonds in the triads are more negative relative to the respective dyads. The interaction energy of the lithium bond is increased by 9%–14%, whereas that of the π-hole interaction by 18%–28%. The electrostatic interaction is found to be a dominant factor in enhancing both types of interactions.
DOI: 10.6084/m9.figshare.1132640.v1
title: Characterization of Transducer Performance and Narrowband Transient Ultrasonic Fields in Metals by Rayleigh-Sommerfeld Backpropagation of Compression Acoustic Waves Measured with Double-Pulsed TV Holography

description: This paper presents a method aimed at the characterization of the narrowband transient acoustic field radiated by an ultrasonic plane transducer into a homogeneous, isotropic and optically opaque prismatic solid, and the assessment of the performance of the acoustic source. The method relies on a previous technique based on the full-field optical measurement of an acoustic wavepacket at the surface of a solid and its subsequent numerical backpropagation within the material. The experimental results show that quantitative transversal and axial profiles of the complex amplitude of the beam can be obtained at any plane between the measurement and excitation surfaces. The reconstruction of the acoustic field at the transducer face, carried out on a defective transducer model, show that the method could also be suitable for the nondestructive testing of the performance of ultrasonic sources. In all cases, the measurements were performed with the transducer working under realistic loading conditions.
DOI: 10.6084/m9.figshare.1132640.v3
title: Characterization of Transducer Performance and Narrowband Transient Ultrasonic Fields in Metals by Rayleigh-Sommerfeld Backpropagation of Compression Acoustic Waves Measured with Double-Pulsed Tv Holography

description: This article presents a method aimed at the characterization of the narrowband transient acoustic field radiated by an ultrasonic plane transducer into a homogeneous, isotropic and optically opaque prismatic solid, and the assessment of the performance of the acoustic source. The method relies on a previous technique based on the full-field optical measurement of an acoustic wavepacket at the surface of a solid and its subsequent numerical backpropagation within the material. The experimental results show that quantitative transversal and axial profiles of the complex amplitude of the beam can be obtained at any plane between the measurement and excitation surfaces. The reconstruction of the acoustic field at the transducer face, carried out on a defective transducer model, shows that the method could also be suitable for the nondestructive testing of the performance of ultrasonic sources. In all cases, the measurements were performed with the transducer working under realistic loading conditions.
DOI: 10.6084/m9.figshare.1132640.v2
title: Characterization of Transducer Performance and Narrowband Transient Ultrasonic Fields in Metals by Rayleigh-Sommerfeld Backpropagation of Compression Acoustic Waves Measured with Double-Pulsed Tv Holography

description: This article presents a method aimed at the characterization of the narrowband transient acoustic field radiated by an ultrasonic plane transducer into a homogeneous, isotropic and optically opaque prismatic solid, and the assessment of the performance of the acoustic source. The method relies on a previous technique based on the full-field optical measurement of an acoustic wavepacket at the surface of a solid and its subsequent numerical backpropagation within the material. The experimental results show that quantitative transversal and axial profiles of the complex amplitude of the beam can be obtained at any plane between the measurement and excitation surfaces. The reconstruction of the acoustic field at the transducer face, carried out on a defective transducer model, shows that the method could also be suitable for the nondestructive testing of the performance of ultrasonic sources. In all cases, the measurements were performed with the transducer working under realistic loading conditions.
DOI: 10.6084/m9.figshare.1132610
title: Gaussian Job Archive for C50H66N6O2

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.1132610.v1
title: Gaussian Job Archive for C50H66N6O2

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.1132609
title: Gaussian Job Archive for C50H66N6O2

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.1132607
title: Gaussian Job Archive for C50H66N6O2

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.1132607.v1
title: Gaussian Job Archive for C50H66N6O2

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.1132584.v2
title: NPG 2014 Social Networks survey

description: These files relate to the article by Richard van Noorden published in Nature on 14th August 2014 summarising the Nature Social Networks survey carried out in July 2014.
DOI: 10.6084/m9.figshare.1132552
title: Species traits explain variation in detectability of UK birds

description: <b>Capsule</b> Heterogeneous detectability amongst species may impact multi-species bird surveys and if not accounted for, may bias community level conclusions. Estimates of detectability were produced for 195 UK bird species, and detectability was significantly affected by bird size, diet and habitat specialization.<b>Aims</b> To estimate detectability and understand which species traits may impact detectability.<b>Methods</b> We estimated the detectability of 195 species of birds in the UK using distance sampling methods and examined the average detectability of genetically related groups. We tested the significance of species traits in describing variation in detectability, whilst controlling for phylogenetic relationships.<b>Results</b> Passeriformes had the lowest median detectability of 0.37 and Charadriiformes the highest median detectability of 0.65, of the seven largest orders considered. Species most associated with closed habitats such as woodland and urban areas had the lowest detectability. Smaller species had lower detectability than larger species.<b>Conclusion</b> Heterogeneity in species detectability could lead to biased conclusions, particularly when calculating multi-species indices such as species richness or diversity. Accounting for detectability will be most important in studies that cover a wide range of habitat types or a diverse spread of taxa.
DOI: 10.6084/m9.figshare.1132584.v3
title: NPG 2014 Social Networks survey

description: These files relate to the article by Richard van Noorden published in Nature on 14th August 2014 summarising the Nature Social Networks survey carried out in May-July 2014.
DOI: 10.6084/m9.figshare.1132551
title: IS ULTRASOUND A BETTER TARGET THAN CLINICAL DISEASE ACTIVITY SCORES IN RHEUMATOID ARTHRITIS WITH FIBROMYALGIA? A CASE-CONTROL STUDY.

description: OBJECTIVES<br>Our goal is to study the correlations among gray-scale seven-joint ultrasound score (GS-US7), power Doppler seven-joint ultrasound score (PD-US7), disease activity score-28 joints (DAS28), simplified disease activity index (SDAI) and clinical disease activity index (CDAI) in patients with and without fibromyalgia (FM).<br>METHODS<br>A matched case-control study included all patients consecutively seen in the Rheumatoid Arthritis (RA) Clinic. Participants were allocated into one of two groups: RA with FM and RA without FM. Ultrasound (US) and clinical scoring were blinded for the presence of FM. Medians and proportions were compared by Mann-Whitney's test and McNemar's test, respectively. Spearman's rank correlation coefficients (rs) were calculated among clinical and US scores and differences were tested by r-to-z transformation test.<br>RESULTS<br>Seventy-two women were included, out of 247 RA patients, mostly white, with median (IQR) age of 57.5 (49.3-66.8) years, with RA symptoms for 13.0 (6.0-19.0) years and FM symptoms for 6.0 (2.0-15.0) years. Disease-modifying antirheumatic drugs, non-steroidal anti-inflammatory drugs and prednisone use was comparable between groups. Objective activity parameters were not different between groups. RA patients with FM had greater DAS28, SDAI and CDAI but similar GS-US7 and PD-US7. GS-US7 correlated with DAS28, SDAI and CDAI in patients with and without FM (rs=0.36-0.57), while PD-US7 correlated with clinical scores only in patients without FM (rs=0.35-0.38).<br>CONCLUSION<br>To our knowledge, this is the first study to demonstrate that ultrasound synovitis scores are not affected by FM in RA patients. PD-US7 performed better than GS-US7 in long-standing RA patients with DAS28, SDAI or CDAI allegedly overestimated due to FM. Since sonographic synovitis predicts erosion better than swollen joint count, C-reactive protein and erythrocyte sedimentation rate, US should be considered a promising treatment target in RA patients with FM.
DOI: 10.6084/m9.figshare.1132551.v1
title: IS ULTRASOUND A BETTER TARGET THAN CLINICAL DISEASE ACTIVITY SCORES IN RHEUMATOID ARTHRITIS WITH FIBROMYALGIA? A CASE-CONTROL STUDY.

description: OBJECTIVES<br>Our goal is to study the correlations among gray-scale seven-joint ultrasound score (GS-US7), power Doppler seven-joint ultrasound score (PD-US7), disease activity score-28 joints (DAS28), simplified disease activity index (SDAI) and clinical disease activity index (CDAI) in patients with and without fibromyalgia (FM).<br>METHODS<br>A matched case-control study included all patients consecutively seen in the Rheumatoid Arthritis (RA) Clinic. Participants were allocated into one of two groups: RA with FM and RA without FM. Ultrasound (US) and clinical scoring were blinded for the presence of FM. Medians and proportions were compared by Mann-Whitney's test and McNemar's test, respectively. Spearman's rank correlation coefficients (rs) were calculated among clinical and US scores and differences were tested by r-to-z transformation test.<br>RESULTS<br>Seventy-two women were included, out of 247 RA patients, mostly white, with median (IQR) age of 57.5 (49.3-66.8) years, with RA symptoms for 13.0 (6.0-19.0) years and FM symptoms for 6.0 (2.0-15.0) years. Disease-modifying antirheumatic drugs, non-steroidal anti-inflammatory drugs and prednisone use was comparable between groups. Objective activity parameters were not different between groups. RA patients with FM had greater DAS28, SDAI and CDAI but similar GS-US7 and PD-US7. GS-US7 correlated with DAS28, SDAI and CDAI in patients with and without FM (rs=0.36-0.57), while PD-US7 correlated with clinical scores only in patients without FM (rs=0.35-0.38).<br>CONCLUSION<br>To our knowledge, this is the first study to demonstrate that ultrasound synovitis scores are not affected by FM in RA patients. PD-US7 performed better than GS-US7 in long-standing RA patients with DAS28, SDAI or CDAI allegedly overestimated due to FM. Since sonographic synovitis predicts erosion better than swollen joint count, C-reactive protein and erythrocyte sedimentation rate, US should be considered a promising treatment target in RA patients with FM.
DOI: 10.6084/m9.figshare.1132552.v2
title: Species traits explain variation in detectability of UK birds

description: <b>Capsule</b> Heterogeneous detectability amongst species may impact multi-species bird surveys and if not accounted for, may bias community level conclusions. Estimates of detectability were produced for 195 UK bird species, and detectability was significantly affected by bird size, diet and habitat specialization.<b>Aims</b> To estimate detectability and understand which species traits may impact detectability.<b>Methods</b> We estimated the detectability of 195 species of birds in the UK using distance sampling methods and examined the average detectability of genetically related groups. We tested the significance of species traits in describing variation in detectability, whilst controlling for phylogenetic relationships.<b>Results</b> Passeriformes had the lowest median detectability of 0.37 and Charadriiformes the highest median detectability of 0.65, of the seven largest orders considered. Species most associated with closed habitats such as woodland and urban areas had the lowest detectability. Smaller species had lower detectability than larger species.<b>Conclusion</b> Heterogeneity in species detectability could lead to biased conclusions, particularly when calculating multi-species indices such as species richness or diversity. Accounting for detectability will be most important in studies that cover a wide range of habitat types or a diverse spread of taxa.
DOI: 10.6084/m9.figshare.1132475
title: Data files Electrical maturation of neurons derived from human embryonic stem cells

description: Dataset 1: Additional images of raw microscopy showing neurons derived from hESCs in bright field and stained, as well as original images for a single hESC colony (corresponding to Figure 1B-C). Dataset 2: Data are divided as following:<br>- I-V protocol tested in current clamp modality (“Current Clamp I-V”), corresponding to results shown in Figure 2.<br>- I-V protocol tested in voltage clamp modality (“Voltage Clamp I-V), corresponding to results shown in Figure 3.<br>- Recordings of spontaneous activity at -60 mV (“Voltage Clamp spontaneous”), corresponding to results shown in Figure 4.
DOI: 10.6084/m9.figshare.1132552.v1
title: Species traits explain variation in detectability of UK birds

description: <b>Capsule</b> Heterogeneous detectability amongst species may impact multi-species bird surveys and if not accounted for, may bias community level conclusions. Estimates of detectability were produced for 195 UK bird species, and detectability was significantly affected by bird size, diet and habitat specialization.<b>Aims</b> To estimate detectability and understand which species traits may impact detectability.<b>Methods</b> We estimated the detectability of 195 species of birds in the UK using distance sampling methods and examined the average detectability of genetically related groups. We tested the significance of species traits in describing variation in detectability, whilst controlling for phylogenetic relationships.<b>Results</b> Passeriformes had the lowest median detectability of 0.37 and Charadriiformes the highest median detectability of 0.65, of the seven largest orders considered. Species most associated with closed habitats such as woodland and urban areas had the lowest detectability. Smaller species had lower detectability than larger species.<b>Conclusion</b> Heterogeneity in species detectability could lead to biased conclusions, particularly when calculating multi-species indices such as species richness or diversity. Accounting for detectability will be most important in studies that cover a wide range of habitat types or a diverse spread of taxa.
DOI: 10.6084/m9.figshare.1132475.v1
title: Data files Electrical maturation of neurons derived from human embryonic stem cells

description: Dataset 1: Additional images of raw microscopy showing neurons derived from hESCs in bright field and stained, as well as original images for a single hESC colony (corresponding to Figure 1B-C). Dataset 2: Data are divided as following:<br>- I-V protocol tested in current clamp modality (“Current Clamp I-V”), corresponding to results shown in Figure 2.<br>- I-V protocol tested in voltage clamp modality (“Voltage Clamp I-V), corresponding to results shown in Figure 3.<br>- Recordings of spontaneous activity at -60 mV (“Voltage Clamp spontaneous”), corresponding to results shown in Figure 4.
DOI: 10.6084/m9.figshare.1132305
title: Evaluation of the formation of oxidants and by-products using Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti electrodes in the electrochemical process

description: The aim of this study was to evaluate the formation of oxidants and by-products by using different electrode materials, such as Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti, in the electrochemical process. The harmful by-products and were formed during the electrolysis of a Cl<sup>−</sup> electrolyte solution, as well as active chlorine, which is the most common water disinfectant. With regard to drinking water treatment, the most efficient electrode was defined as that leading to a higher formation of active chlorine and a lower formation of hazardous by-products. Overall, it was found that the Pt/Ti electrode should not be used for drinking water treatment applications, while the IrO<sub>2</sub>/Ti and RuO<sub>2</sub>/Ti electrodes are ideal for use.
DOI: 10.6084/m9.figshare.1132288
title: Protein aggregation in E. coli: short term and long term effects of nutrient density.

description: fluorescence intensity data (MGAY) for selection and current nutrient concentration.
DOI: 10.6084/m9.figshare.1132288.v1
title: Protein aggregation in E. coli: short term and long term effects of nutrient density.

description: fluorescence intensity data (MGAY) for selection and current nutrient concentration.
DOI: 10.6084/m9.figshare.1132305.v1
title: Evaluation of the formation of oxidants and by-products using Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti electrodes in the electrochemical process

description: The aim of this study was to evaluate the formation of oxidants and by-products by using different electrode materials, such as Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti, in the electrochemical process. The harmful by-products ClO<sub>3</sub><sup>−</sup> and ClO<sub>4</sub><sup>−</sup> were formed during the electrolysis of a Cl<sup>−</sup> electrolyte solution, as well as active chlorine, which is the most common water disinfectant. With regard to drinking water treatment, the most efficient electrode was defined as that leading to a higher formation of active chlorine and a lower formation of hazardous by-products. Overall, it was found that the Pt/Ti electrode should not be used for drinking water treatment applications, while the IrO<sub>2</sub>/Ti and RuO<sub>2</sub>/Ti electrodes are ideal for use.Supplementary material
DOI: 10.6084/m9.figshare.1132305.v3
title: Evaluation of the formation of oxidants and by-products using Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti electrodes in the electrochemical process

description: The aim of this study was to evaluate the formation of oxidants and by-products by using different electrode materials, such as Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti, in the electrochemical process. The harmful by-products and were formed during the electrolysis of a Cl<sup>−</sup> electrolyte solution, as well as active chlorine, which is the most common water disinfectant. With regard to drinking water treatment, the most efficient electrode was defined as that leading to a higher formation of active chlorine and a lower formation of hazardous by-products. Overall, it was found that the Pt/Ti electrode should not be used for drinking water treatment applications, while the IrO<sub>2</sub>/Ti and RuO<sub>2</sub>/Ti electrodes are ideal for use.
DOI: 10.6084/m9.figshare.1132305.v2
title: Evaluation of the formation of oxidants and by-products using Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti electrodes in the electrochemical process

description: The aim of this study was to evaluate the formation of oxidants and by-products by using different electrode materials, such as Pt/Ti, RuO<sub>2</sub>/Ti, and IrO<sub>2</sub>/Ti, in the electrochemical process. The harmful by-products and were formed during the electrolysis of a Cl<sup>−</sup> electrolyte solution, as well as active chlorine, which is the most common water disinfectant. With regard to drinking water treatment, the most efficient electrode was defined as that leading to a higher formation of active chlorine and a lower formation of hazardous by-products. Overall, it was found that the Pt/Ti electrode should not be used for drinking water treatment applications, while the IrO<sub>2</sub>/Ti and RuO<sub>2</sub>/Ti electrodes are ideal for use.
DOI: 10.6084/m9.figshare.1131991
title: Morphogenetic and chemical stability of long-term maintained <i>Agrobacterium</i>-mediated transgenic <i>Catharanthus roseus</i> plants

description: Transgenic <i>Catharanthus roseus</i> plants (transgenic Dhawal [DT] and transgenic Nirmal [NT]) obtained from the <i>Agrobacterium tumefaciens</i> and <i>Agrobacterium</i><i>rhizognenes</i>-mediated transformations, respectively, have been maintained <i>in vitro</i> for 5 years. Plants were studied at regular intervals for various parameters such as plant height, leaf size, multiplication rate, alkaloid profile and presence of marker genes. DT plant gradually lost the <i>GUS</i> gene expression and it was not detected in the fifth year while NT plant demonstrated the presence of genes <i>rol</i><i>A</i>, <i>rol</i><i>B</i> and <i>rol</i><i>C</i> even in the fifth year, indicating the more stable nature of <i>Ri</i> transgene. Vindoline content in the DT was two times more than in non-transformed control plants. Alkaloid and tryptophan profiles were almost constant during the 5 years. The cluster analysis revealed that the DT plant is more close to the control Nirmal plant followed by NT plant.
DOI: 10.6084/m9.figshare.1131991.v2
title: Morphogenetic and chemical stability of long-term maintained <i>Agrobacterium</i>-mediated transgenic <i>Catharanthus roseus</i> plants

description: Transgenic <i>Catharanthus roseus</i> plants (transgenic Dhawal [DT] and transgenic Nirmal [NT]) obtained from the <i>Agrobacterium tumefaciens</i> and <i>Agrobacterium</i><i>rhizognenes</i>-mediated transformations, respectively, have been maintained <i>in vitro</i> for 5 years. Plants were studied at regular intervals for various parameters such as plant height, leaf size, multiplication rate, alkaloid profile and presence of marker genes. DT plant gradually lost the <i>GUS</i> gene expression and it was not detected in the fifth year while NT plant demonstrated the presence of genes <i>rol</i><i>A</i>, <i>rol</i><i>B</i> and <i>rol</i><i>C</i> even in the fifth year, indicating the more stable nature of <i>Ri</i> transgene. Vindoline content in the DT was two times more than in non-transformed control plants. Alkaloid and tryptophan profiles were almost constant during the 5 years. The cluster analysis revealed that the DT plant is more close to the control Nirmal plant followed by NT plant.