cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5203399
title: Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification

description: Previous modelling of the median lethal dose (oral rat LD<sub>50</sub>) has indicated that local class-based models yield better correlations than global models. We evaluated the hypothesis that dividing the dataset by pesticidal mechanisms would improve prediction accuracy. A linear discriminant analysis (LDA) based-approach was utilized to assign indicators such as the pesticide target species, mode of action, or target species - mode of action combination. LDA models were able to predict these indicators with about 87% accuracy. Toxicity is predicted utilizing the QSAR model fit to chemicals with that indicator. Toxicity was also predicted using a global hierarchical clustering (HC) approach which divides data set into clusters based on molecular similarity. At a comparable prediction coverage (~94%), the global HC method yielded slightly higher prediction accuracy (<i>r</i><sup>2</sup> = 0.50) than the LDA method (<i>r</i><sup>2</sup> ~ 0.47). A single model fit to the entire training set yielded the poorest results (<i>r</i><sup>2</sup> = 0.38), indicating that there is an advantage to clustering the dataset to predict acute toxicity. Finally, this study shows that whilst dividing the training set into subsets (i.e. clusters) improves prediction accuracy, it may not matter which method (expert based or purely machine learning) is used to divide the dataset into subsets.
DOI: 10.6084/m9.figshare.5203399.v1
title: Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification

description: Previous modelling of the median lethal dose (oral rat LD<sub>50</sub>) has indicated that local class-based models yield better correlations than global models. We evaluated the hypothesis that dividing the dataset by pesticidal mechanisms would improve prediction accuracy. A linear discriminant analysis (LDA) based-approach was utilized to assign indicators such as the pesticide target species, mode of action, or target species - mode of action combination. LDA models were able to predict these indicators with about 87% accuracy. Toxicity is predicted utilizing the QSAR model fit to chemicals with that indicator. Toxicity was also predicted using a global hierarchical clustering (HC) approach which divides data set into clusters based on molecular similarity. At a comparable prediction coverage (~94%), the global HC method yielded slightly higher prediction accuracy (<i>r</i><sup>2</sup> = 0.50) than the LDA method (<i>r</i><sup>2</sup> ~ 0.47). A single model fit to the entire training set yielded the poorest results (<i>r</i><sup>2</sup> = 0.38), indicating that there is an advantage to clustering the dataset to predict acute toxicity. Finally, this study shows that whilst dividing the training set into subsets (i.e. clusters) improves prediction accuracy, it may not matter which method (expert based or purely machine learning) is used to divide the dataset into subsets.
DOI: 10.6084/m9.figshare.5203387
title: Data from Adaptation to public goods cheats in <i>Pseudomonas aeruginosa</i>

description: Raw data
DOI: 10.6084/m9.figshare.5203387.v1
title: Data from Adaptation to public goods cheats in <i>Pseudomonas aeruginosa</i>

description: Raw data
DOI: 10.6084/m9.figshare.5203306
title: Data from Adaptation to public goods cheats in <i>Pseudomonas aeruginosa</i>

description: Raw data
DOI: 10.6084/m9.figshare.5203306.v1
title: Data from Adaptation to public goods cheats in <i>Pseudomonas aeruginosa</i>

description: Raw data
DOI: 10.6084/m9.figshare.5203267
title: Data file 3 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: The raw data output from the Licor 6400 for results presented in Figure 4.
DOI: 10.6084/m9.figshare.5203261
title: Data file 5 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: To meet the growing demand for food, substantial improvements in yields are needed. This is particularly the case for wheat, where global yield has stagnated in recent years. Increasing photosynthesis has been identified as a primary target to achieve yield improvements. To increase leaf photosynthesis in wheat, the level of the Calvin–Benson cycle enzyme sedoheptulose-1,7-biphosphatase (SBPase) has been increased through transformation and expression of a <i>Brachypodium dystachion</i> SBPase gene construct. Transgenic lines with increased SBPase protein levels and activity were grown under greenhouse conditions and showed enhanced leaf photosynthesis and increased total biomass and dry seed yield. This showed the potential of improving yield potential by increasing leaf photosynthesis in a crop species such as wheat. The results are discussed with regards to future strategies for further improvement of photosynthesis in wheat.This article is part of the themed issue ‘Enhancing photosynthesis in crop plants: targets for improvement’.
DOI: 10.6084/m9.figshare.5203267.v1
title: Data file 3 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: The raw data output from the Licor 6400 for results presented in Figure 4.
DOI: 10.6084/m9.figshare.5203261.v1
title: Data file 5 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: To meet the growing demand for food, substantial improvements in yields are needed. This is particularly the case for wheat, where global yield has stagnated in recent years. Increasing photosynthesis has been identified as a primary target to achieve yield improvements. To increase leaf photosynthesis in wheat, the level of the Calvin–Benson cycle enzyme sedoheptulose-1,7-biphosphatase (SBPase) has been increased through transformation and expression of a <i>Brachypodium dystachion</i> SBPase gene construct. Transgenic lines with increased SBPase protein levels and activity were grown under greenhouse conditions and showed enhanced leaf photosynthesis and increased total biomass and dry seed yield. This showed the potential of improving yield potential by increasing leaf photosynthesis in a crop species such as wheat. The results are discussed with regards to future strategies for further improvement of photosynthesis in wheat.This article is part of the themed issue ‘Enhancing photosynthesis in crop plants: targets for improvement’.
DOI: 10.6084/m9.figshare.5203240
title: Data file 1 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: The raw data output from the Licor 6400 for results presented in Figure 3.
DOI: 10.6084/m9.figshare.5203240.v1
title: Data file 1 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: The raw data output from the Licor 6400 for results presented in Figure 3.
DOI: 10.6084/m9.figshare.5203219
title: Data Supplement from Is meiosis a fundamental cause of inviability among sexual and asexual plants and animals?

description: Data used, sources, and notes on each contrast
DOI: 10.6084/m9.figshare.5203213
title: Data file 2 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: Calculation of Vcmax and Jmax using the data presented in Figure 3.
DOI: 10.6084/m9.figshare.5203213.v1
title: Data file 2 from Increased SBPase activity improves photosynthesis and grain yield in wheat grown in greenhouse conditions

description: Calculation of Vcmax and Jmax using the data presented in Figure 3.
DOI: 10.6084/m9.figshare.5202886
title: The mechanism for the complexation and dissociation between siRNA and PMAL: a molecular dynamics simulation study based on a coarse-grained model

description: The capacity of silencing genes makes small interfering RNA (siRNA) becomes potential candidates for curing many fatal diseases. Due to the low stability and delivery efficiency of siRNA, the design of amphiphilic carrier for siRNA delivery is vital for the practical gene therapy. In the present work, we explored how the complexation and dissociation of siRNA with poly (maleic anhydride-alt-1-decene) substituted with 3-(dimethylamino) propylamine (PMAL), which is a recent synthesised amphiphilic polymer and can be used in delivery of siRNAs and proteins, using traditional molecular dynamics simulations, together with steered molecular dynamics simulations. It was shown that the complexation of siRNA with PMALs can spontaneously occur, no matter what unit number of PMAL is. PMALs of different unit numbers form micelle-like structures and interact with siRNA surface. With the increase of unit number, PMAL becomes more flexible and interacts with siRNA from attachment to entanglement. The dissociation of PMAL from siRNA is an energy-consuming process. The free energy difference increases with the unit number of PMAL. The free energy for dissociation involves both the stretch of PMAL and the separation of PMAL from siRNA. Therefore, an optimal unit number of PMAL is critical for the delivery efficiency of siRNA when PMAL is used as carrier. In present work, when the radius of gyration of PMAL approaches to that of siRNA, PMAL gives a favoured both complexation and dissociation between siRNA and PMAL. Finally, we propose the mechanism of complexation and dissociation of PMAL with siRNA. The above simulation established a molecular insight of the interaction between siRNA and PMAL and was helpful for the design and applications of new PMAL-based polymers as siRNA delivery carriers.
DOI: 10.6084/m9.figshare.5202880
title: perineal wounds safs.txt from Kelp and dolphin gulls cause perineal wounds in South American fur seal pups (<i>Arctocephalus australis</i>) at Guafo Island, Chilean Patagonia

description: Data set on fur seal pups perineal wounds
DOI: 10.6084/m9.figshare.5202886.v1
title: The mechanism for the complexation and dissociation between siRNA and PMAL: a molecular dynamics simulation study based on a coarse-grained model

description: The capacity of silencing genes makes small interfering RNA (siRNA) becomes potential candidates for curing many fatal diseases. Due to the low stability and delivery efficiency of siRNA, the design of amphiphilic carrier for siRNA delivery is vital for the practical gene therapy. In the present work, we explored how the complexation and dissociation of siRNA with poly (maleic anhydride-alt-1-decene) substituted with 3-(dimethylamino) propylamine (PMAL), which is a recent synthesised amphiphilic polymer and can be used in delivery of siRNAs and proteins, using traditional molecular dynamics simulations, together with steered molecular dynamics simulations. It was shown that the complexation of siRNA with PMALs can spontaneously occur, no matter what unit number of PMAL is. PMALs of different unit numbers form micelle-like structures and interact with siRNA surface. With the increase of unit number, PMAL becomes more flexible and interacts with siRNA from attachment to entanglement. The dissociation of PMAL from siRNA is an energy-consuming process. The free energy difference increases with the unit number of PMAL. The free energy for dissociation involves both the stretch of PMAL and the separation of PMAL from siRNA. Therefore, an optimal unit number of PMAL is critical for the delivery efficiency of siRNA when PMAL is used as carrier. In present work, when the radius of gyration of PMAL approaches to that of siRNA, PMAL gives a favoured both complexation and dissociation between siRNA and PMAL. Finally, we propose the mechanism of complexation and dissociation of PMAL with siRNA. The above simulation established a molecular insight of the interaction between siRNA and PMAL and was helpful for the design and applications of new PMAL-based polymers as siRNA delivery carriers.
DOI: 10.6084/m9.figshare.5202880.v1
title: perineal wounds safs.txt from Kelp and dolphin gulls cause perineal wounds in South American fur seal pups (<i>Arctocephalus australis</i>) at Guafo Island, Chilean Patagonia

description: Data set on fur seal pups perineal wounds
DOI: 10.6084/m9.figshare.5202853
title: Botero-Castro et al (2017): Avian genes alignments

description: Botero-Castro F., Figuet E., Tilak M., Nabholz B., Galtier N. 2017. Avian genomes revisited: hidden genes uncovered and the rates vs. traits paradox in birds. Molecular Biology and Evolution. https://doi.org/10.1093/molbev/msx236<br><br>This dataset includes 2,321 alignments for avian genes corresponding to the 1,077 genes included in Figuet et al (2016) and the 1,245 genes in Botero-Castro et al (2017).
DOI: 10.6084/m9.figshare.5202850
title: Dataset Files 1 and 2 for version 1 of "Linking health facility data from young adults aged 18-24 years to longitudinal demographic data: Experience from The Kilifi Health and Demographic Surveillance System"

description: <b>Experience from The Kilifi Health and Demographic Surveillance System: Raw data for linked participants and unmatched participants</b><br><b>Dataset File 1: Linkage data.</b> Age_group: age of participant on the day they visited the clinic, three missing values; facility: Matsangoni or Pingilikani; visit_date: date when participant visited clinic, three missing values; service_time_minutes: duration (in minutes) it took for participant to get served, 29 missing values; visit_reason: reason for visit, four missing values; exclusion: variable indicating the records that were included in the ‘clinic visit analysis’; visit_no: some participants made more than one visit during the study period - this variable indicates the number of visits made at any one instance; distance_to_facility: distance (in KM) from the homestead to health facility.<b><br></b><b>Dataset File 2: Unmatched participant data.</b> Data clerk: Study staff who did the consenting, searched and linked study participant’s demographic data with the clinic visit data; Hmname: Homestead name. Name a by which a homestead is known and referred to; HmHead: Homestead head. The person who heads a home, and makes important decisions for the family; Location: Administrative unit in the government structure headed by a chief; Sublocation: A sub-unit of a location headed by an assistant chief.
DOI: 10.6084/m9.figshare.5202850.v1
title: Dataset Files 1 and 2 for version 1 of "Linking health facility data from young adults aged 18-24 years to longitudinal demographic data: Experience from The Kilifi Health and Demographic Surveillance System"

description: <b>Experience from The Kilifi Health and Demographic Surveillance System: Raw data for linked participants and unmatched participants</b><br><b>Dataset File 1: Linkage data.</b> Age_group: age of participant on the day they visited the clinic, three missing values; facility: Matsangoni or Pingilikani; visit_date: date when participant visited clinic, three missing values; service_time_minutes: duration (in minutes) it took for participant to get served, 29 missing values; visit_reason: reason for visit, four missing values; exclusion: variable indicating the records that were included in the ‘clinic visit analysis’; visit_no: some participants made more than one visit during the study period - this variable indicates the number of visits made at any one instance; distance_to_facility: distance (in KM) from the homestead to health facility.<b><br></b><b>Dataset File 2: Unmatched participant data.</b> Data clerk: Study staff who did the consenting, searched and linked study participant’s demographic data with the clinic visit data; Hmname: Homestead name. Name a by which a homestead is known and referred to; HmHead: Homestead head. The person who heads a home, and makes important decisions for the family; Location: Administrative unit in the government structure headed by a chief; Sublocation: A sub-unit of a location headed by an assistant chief.
DOI: 10.6084/m9.figshare.5202802
title: How building design and technologies influence heat-related habits

description: The discrepancy between calculated heat demand and measured heat consumption – the performance gap – suggests that the energy efficiency of houses affects the energy-consuming habits of its occupants. This coincides with the theories of practice describing how materiality affects practices through reconfiguring practical understandings, <i>e.g.</i> comfort expectations. Heat-related habits are investigated in the paper across material contexts, <i>e.g.</i> building characteristics and technologies. Evidence based on a combined questionnaire survey and administrative data on occupants (<i>n</i> = 1216) living in single-family detached houses in Denmark shows that the practices of adjusting thermostats and the amount of clothing worn indoors as well as perceived indoor temperature correlate with building characteristics, <i>e.g.</i> energy efficiency of the building envelope and technical installations. These correlations are moderated by the socio-demographic characteristics of occupants. However, building characteristics are found to be less influential on the frequency of opening windows. The results indicate that occupants dress warmer and keep lower temperatures in energy-inefficient houses. This suggests that material arrangements have a significant influence on occupant expectations and practices, which lead to increased indoor temperatures and energy demand. A challenge for building regulations will be to account for how energy efficient house characteristics and technologies adversely affect occupants’ energy-consuming behaviour.
DOI: 10.6084/m9.figshare.5202802.v1
title: How building design and technologies influence heat-related habits

description: The discrepancy between calculated heat demand and measured heat consumption – the performance gap – suggests that the energy efficiency of houses affects the energy-consuming habits of its occupants. This coincides with the theories of practice describing how materiality affects practices through reconfiguring practical understandings, <i>e.g.</i> comfort expectations. Heat-related habits are investigated in the paper across material contexts, <i>e.g.</i> building characteristics and technologies. Evidence based on a combined questionnaire survey and administrative data on occupants (<i>n</i> = 1216) living in single-family detached houses in Denmark shows that the practices of adjusting thermostats and the amount of clothing worn indoors as well as perceived indoor temperature correlate with building characteristics, <i>e.g.</i> energy efficiency of the building envelope and technical installations. These correlations are moderated by the socio-demographic characteristics of occupants. However, building characteristics are found to be less influential on the frequency of opening windows. The results indicate that occupants dress warmer and keep lower temperatures in energy-inefficient houses. This suggests that material arrangements have a significant influence on occupant expectations and practices, which lead to increased indoor temperatures and energy demand. A challenge for building regulations will be to account for how energy efficient house characteristics and technologies adversely affect occupants’ energy-consuming behaviour.
DOI: 10.6084/m9.figshare.5202769
title: “Anything that makes life’s journey better.” Exploring the use of digital technology by people living with motor neurone disease

description: Our aim was to explore the attitudes of those living with motor neuron disease towards digital technology. Postal and online questionnaires surveyed 83 people with MND (pwMND) and 54 friends and family members (fMND). Five pwMND and five fMND underwent semi-structured interviews. 82% of pwMND and 87% of fMND use technology every day with iPads and laptops being the devices most commonly used. pwMND used technology to help them continue to participate in everyday activities such as socialising, entertainment and accessing the internet. The internet provided peer support and information about MND but information could be distressing or unreliable. Participants preferred information from professionals and official organisations. Participants were generally supportive of using of technology to access medical care. Barriers to technology, such as lack of digital literacy skills and upper limb dysfunction, and potential solutions were identified. More challenging barriers included language and cognitive difficulties, and the fear of becoming dependent on technology. Addressing the barriers identified in this research could help pwMND access technology. However, as healthcare delivery becomes more reliant on digital technology, care should be taken to ensure that those who are unable or unwilling to use technology continue to have their needs met in alternative ways.
DOI: 10.6084/m9.figshare.5202769.v1
title: “Anything that makes life’s journey better.” Exploring the use of digital technology by people living with motor neurone disease

description: Our aim was to explore the attitudes of those living with motor neuron disease towards digital technology. Postal and online questionnaires surveyed 83 people with MND (pwMND) and 54 friends and family members (fMND). Five pwMND and five fMND underwent semi-structured interviews. 82% of pwMND and 87% of fMND use technology every day with iPads and laptops being the devices most commonly used. pwMND used technology to help them continue to participate in everyday activities such as socialising, entertainment and accessing the internet. The internet provided peer support and information about MND but information could be distressing or unreliable. Participants preferred information from professionals and official organisations. Participants were generally supportive of using of technology to access medical care. Barriers to technology, such as lack of digital literacy skills and upper limb dysfunction, and potential solutions were identified. More challenging barriers included language and cognitive difficulties, and the fear of becoming dependent on technology. Addressing the barriers identified in this research could help pwMND access technology. However, as healthcare delivery becomes more reliant on digital technology, care should be taken to ensure that those who are unable or unwilling to use technology continue to have their needs met in alternative ways.
DOI: 10.6084/m9.figshare.5202739
title: The original EEG data for driver fatigue detection

description: This is the original EEG data of twelve healthy subjects for driver fatigue detection. Due to personal privacy, the digital number represents different participants. The .cnt files were created by a 40-channel Neuroscan amplifier, including the EEG data in two states in the process of driving.