cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/8r3cz73k3v
title: Data for: A Computationally Efficient Quasi-Harmonic Study of Ice Polymorphs Using the FFLUX Force Field

description: This repository provides additional data to accompany the paper:

"A Computationally Efficient Quasi-Harmonic Study of Ice Polymorphs Using the FFLUX Force Field"
A. Pák, M. L. Brown and P. L. A. Popelier
Acta Crystallographica A (2025)
DOI: https://doi.org/10.1107/S2053273324010921.

In this article the machine learning force field FFLUX is applied to ice polymorphs in geometry optimisations, calculation of phonon spectra, and free energies. In addition to Helmholtz free energies, Gibbs free energies were calculated for the first time using FFLUX under the quasi-harmonic approximation. Data from these calculations is available in this repository, including:

• The Gaussian process regression machine learning model used in the FFLUX calculations;
• Files used to test the electrostatic energy prediction of the model;
• Files used to generate the optimised structures;
• Files used to calculate the phonon density of states, phonon dispersions and Helmholtz free energies;
• Files used to calculate the Gibbs free energies, with data at each compressed and expanded volume.

Details are provided for how the data was generated in the published paper and the supporting information. 

Input files for the Vienna Ab Initio Simulation Package (VASP) code are also included in the repository. Although FFLUX has not yet been made publicly available, the water Gaussian process regression models and input files are given for when it is made available.
DOI: 10.6084/m9.figshare.1568249.v2
title: Simultaneous quantitative determination, identification and qualitative screening of pesticides in fruits and vegetables using LC-Q-Orbitrap™-MS

description: A method based on QuEChERS extraction and LC-quadrupole-Orbitrap™ MS detection was established utilising an improved fully non-targeted way of data acquisition with and without fragmentation. A full-scan acquisition event without fragmentation (resolving power 70 000) was followed by five consecutive fragmentation events (variable data independent acquisition – vDIA; resolving power 35 000) where all ions from the full-scan range are fragmented. Compared with fragmentation in a single event (all-ion fragmentation – AIF), this improves both selectivity and sensitivity for the fragment ions, which is beneficial for screening performance and identification capability. The method was validated, using the data from the same measurements, for two types of analysis: quantitation/identification and qualitative screening. The quantitative validation, performed according to the guidelines in SANCO/12571/2013, tested the performance of the method for 184 compounds in lettuce and orange at two spiking levels: 10 and 50 ng g<sup>−1</sup>. The validation showed that the vast majority of the compounds met the criteria for trueness and precision set in the SANCO guidance document. In the qualitative validation the same 184 compounds were used to test the untargeted screening capabilities of the method. In this validation the compounds were spiked at three levels into 11 different fruit and vegetable matrices, which were measured twice on separate days. Taking all data from the qualitative validation together, an overall detection rate of 92% was achieved at the 10 ng g<sup>−1</sup> level, increasing to 98% at 200 ng g<sup>−1</sup>. A screening detection limit (as defined in the SANCO guidelines) of 10 ng g<sup>−1</sup> could be achieved for 134 compounds. For 39 and two pesticides the SDL was 50 and 200 ng g<sup>−1</sup>, respectively. For the other nine compounds no SDL could be established. The identification (ion ratio) criteria as recommended in the SANCO document could be met for 93% of the detected pesticide/matrix/concentration combinations. The outcome of both validations shows that the described method can be used to combine quantitative analysis and the identification of frequently detected pesticides (so far typically done using triple quadrupole MS/MS) with a qualitative screening to be used for a wide range of less frequent detected compounds in one measurement.
DOI: 10.6084/m9.figshare.25592286.v1
title: weights.tar.gz

description: Pretrained weights of SPbNet
DOI: 10.6084/m9.figshare.14931834.v1
title: Characterization of Wind-blown Sand with Near-wall Motions and Turbulence: from Grain-scale Distributions to Sediment Transport

description: This dataset includes data used in the original research article, " Characterization of wind-blown sand with near-wall motions and turbulence: from grain-scale distributions to sediment transport" by Ting Jin, Ping Wang, Xiaojing Zheng.
DOI: 10.6084/m9.figshare.5127934.v1
title: Supplementary Material for: DNA Methylation Changes Induced by a High-Fat Diet and Fish Oil Supplementation in the Skeletal Muscle of Mice

description: <b><i>Background/Aims:</i></b> To investigate the global changes in DNA methylation and methylation of the promoter region of the peroxisome proliferator-activated receptor gamma transcript variant 2 <i>(Pparg2)</i> gene resulting from a high-fat diet (HFD) and/or fish oil supplementation. <b><i>Methods:</i></b> Fish oil, rich in omega-3 polyunsaturated fatty acids, or water was orally administered to male mice for 12 weeks. After the first 4 weeks, the animals were fed a control diet or an HFD until the end of the experimental protocol, when the epididymal fat, gastrocnemius muscle and liver were excised. <b><i>Results:</i></b><i>Pparg2</i> mRNA expression was upregulated by obesity and downregulated by fish oil supplementation in the liver. In the gastrocnemius muscle, diet-induced obesity increased global DNA methylation. Fish oil prevented the decrease in <i>Pparg2</i> promoter methylation induced by obesity in the gastrocnemius muscle. Regardless of the diet given, fish oil supplementation increased <i>Pparg2</i> promoter methylation at CpG-263 in muscle and adipose tissue. <b><i>Conclusion:</i></b> HFD and fish oil modified global and <i>Pparg2</i> promoter DNA methylation in a tissue-specific manner. Fish oil supplementation attenuated body weight gain, abolished the increase in <i>Pparg2</i> expression in the liver and prevented the decrease in <i>Pparg2</i> promoter methylation in the muscle induced by the HFD.
DOI: 10.6084/m9.figshare.6231395.v1
title: Data from "Cascading effects from plants to soil microorganisms explain how plant species richness and simulated climate change affect soil multifunctionality"

description: There are two spreadsheets with data. The spreadsheet "Data" contains the raw data. The spreadsheet "Metadata" contains the associated metadata, where a description of all the variables and units can be found. All the methodological details can be found in the article.<br>
DOI: 10.17632/cpyzxvv2gs
title: SCNS-SF34Malay dataset

description: This dataset relates to a study that aims to assess the psychometric properties of a Malay version of SCNS-SF34 among Malaysian cancer patients. This data involves 171 cancer patients. Data were collected using the structured five-factor survey via telephone call or face-to-face interviews. The internal reliability and the construct validity of SCNS-SF34M were analysed using principal component analysis with varimax rotation. The health system and information need (HSI) domain has been identified as the domain with highest mean score of 2.73 (±0.88), followed by patient care and support needs domain (2.16 (±0.90)) and physical and daily living needs domain (1.99 (±0.98)). The confirmatory factor analysis indicated a moderate model fit for RMSEA with 0.070, TLI = 0.911 and CFI = 0.924. The SCNS-SF34M was found to be a conceptually applicable and culturally appropriate scale for measuring cancer patients’ supportive care within the Malaysian context.
DOI: 10.17632/hpnvhctyr6
title: Efficient gold enrichment in iron (oxyhydr)oxides via nanoparticle adsorption and coarsening

description: Data in the manuscript by Feng-Xia Huang et al. to be published by Geochimica et Cosmochimica Acta as "Efficient gold enrichment in iron (oxyhydr)oxides via nanoparticle adsorption and coarsening".
DOI: 10.17632/n7b9xxgw6v
title: Measuring Whole-Body Vibrations on Powered Wheelchair Users: Introducing a Novel Dataset

description: Files descriptions:
- vibrationData.rar -&gt; All the vibration data for all users (compressed)
- vibrationData -&gt; All the vibration data for all users

Data Tree
 vibrationData / User1/
 readMe
 Back/
 data00
 data01
 Feet/
 data00
 data01
 Seat/
 data00
 data01
 data.rar/ User2/
 .
 .
 .


readMe-&gt; users' weights and heights
 -&gt; start and end time for each terrain type (tarmac, tiled concrete, pavement bricks, tiled floor, carpet floor)

data00,01,..-&gt; .csv/.xlsx file
 -&gt; sec, imu_time(ms), imu_time_diff(ms), ax, ay, az, gx, gy, gz, accAngleX, accAngleY, compX, compY, kalmanX, kalmanY

The collected data includes the following parameters: time in seconds, IMU timestamp in milliseconds, time difference between consecutive IMU samples in milliseconds, acceleration values in the x, y, and z directions (ax, ay, az), gyroscope readings in the x, y, and z directions (gx, gy, gz), accelerometer angle readings in the x and y directions (accAngleX, accAngleY), complementary filter readings in the x and y directions (compX, compY), and Kalman filter readings in the x and y directions (kalmanX, kalmanY).




Paper:
E. Mohamed, K. Sirlantzis, G. Howells and J. Dib, "Investigation of Vibration and User Comfort for Powered Wheelchairs," in IEEE Sensors Letters, vol. 6, no. 2, pp. 1-4, Feb. 2022, Art no. 2500204, doi: 10.1109/LSENS.2022.3147740.
DOI: 10.6084/m9.figshare.23790249.v1
title: Supplementary Material for: Left Main Coronary Artery Revascularization in Patients with Impaired Renal Function; Percutaneous Coronary Intervention vs. Coronary Artery Bypass Grafting

description: Introduction: The evidence about the optimal revascularization strategy in patients with left-main coronary artery (LMCA) disease and impaired renal function is limited. Thus, we aimed to compare the outcomes of LMCA disease revascularization (PCI vs. CABG) in patients with and without impaired renal function. Methods: This retrospective cohort study included 2138 patients recruited from 14 centers between 2015 to 2019. We compared patients with impaired renal function who had PCI (n= 316) to those who had CABG (n= 121) and compared patients with normal renal function who had PCI (n= 906) to those who had CABG (n= 795). The study outcomes were in-hospital and follow-up major adverse cardiovascular and cerebrovascular events (MACCE). Results: Multivariable logistic regression analysis showed that the risk of in-hospital MACCE was significantly higher in CABG compared to PCI in patients with impaired renal function [OR: 8.13 (95% CI: 4.19- 15.76), P&lt;0.001] and normal renal function [OR: 2.59 (95% CI: 1.79- 3.73); P&lt;0.001]. There were no differences in follow-up MACCE between CABG and PCI in patients with impaired renal function [HR: 1.14 (95% CI: 0.71- 1.81), P= 0.585] and normal renal function [HR: 1.12 (0.90- 1.39), P= 0.312]. Conclusions: PCI could have an advantage over CABG in revascularization of LMCA disease in patients with impaired renal function regarding in-hospital MACCE. The follow-up MACCE was comparable between PCI and CABG in patients with impaired and normal renal function.
DOI: 10.6084/m9.figshare.26371903.v1
title: Green Logistics Research Papers indexed in Scopus (2004-2023)

description: Database with 436 publications indexed in Scopus (2004–2023) on Green Logistics.
DOI: 10.6084/m9.figshare.1054479.v1
title: Gender_VS_AnchoringCondtion SPSS output

description: This is an analysis for educational purposes demonstrating the difference between randomized assignment to conditions and testing differences based on an individual difference variable (gender) when performing Null-hypothesis significance testing on large datasets
DOI: 10.6084/m9.figshare.2056707.v1
title: Discretised Lognormal and Hooked Power Law Distributions - Data, Results and R code

description: Data, R code and results for: Thelwall, M. (n press). The Discretised Lognormal and Hooked Power Law Distributions for Complete Citation Data: Best Options for Modelling and Regression" Journal of InformetricsThe R code fits hooked/shifted power law and lognormal distributions to citation data. <br>
DOI: 10.6084/m9.figshare.24570397.v4
title: TRMM at 1km-Resolution: High-resolution precipitation data in a data-scarce Indus Basin reconstructed through data-driven spatial downscaling and remote sensing

description: Understanding the pixel-scale hydrology and the spatiotemporal distribution of regional precipitation requires high precision and high-resolution precipitation data. Satellite-based precipitation products have coarse spatial resolutions (~10 km–75 km), rendering them incapable of translating high-resolution precipitation variability induced by dynamic interactions between climatic forcing, ground cover, and altitude variations. We investigated the performance of a data-driven spatial downscaling procedure to generate fine-scale (1 km × 1 km) gridded precipitation estimates from the coarser resolution of TRMM data (~25 km) in the Indus Basin. The mixed geo-graphically weighted regression (MGWR) and random forest (RF) models were utilized to spatially downscale the TRMM precipitation data using high-resolution (1 km × 1 km) explanatory variables. Results indicated that the MGWR model performed better on fit and accuracy than the RF model in predicting the precipitation. Annual TRMM estimates after downscaling and calibration not only translate the spatial heterogeneity of precipitation but also improved the agreement with rain gauge observations with a reduction in RMSE and bias of ~88 mm/year and 27%, respectively. In general, the higher reduction in bias values after downscaling and calibration procedures was noted across the downstream low elevation zones (e.g., zone 1 correspond to elevation changes from 0 to 500 m). The low performance of precipitation products across elevation zone 3 (&gt;1000 m) might be associated with the fact that satellite observations at high-altitude regions with glacier coverage are most likely subjected to higher uncertainties. The high-resolution gridded precipitation data generated by the MGWR-based proposed framework can facilitate the characterization of distributed hydrology in the Indus Basin. The method may have strong adaptability in other catchments of the world, with varying climates and topography conditions.
DOI: 10.17632/vhw9gtpxrj
title: Relación del sueño y la TA en pacientes hospitalizados

description: Esta es la base de datos del artículo titulado Relación del sueño y la TA en pacientes hospitalizados
DOI: 10.6084/m9.figshare.18319238.v1
title: Number of total publications and percentage of open access publications for Dimensions and WoS, by country, 2015-2019

description: This is the underlying dataset used for the country analysis regarding the percentage of papers in Dimensions and Web of Science (WoS), published between 2015 and 2019 that are open access (OA), regardless of mode of OA.<br>A paper was assigned a country affiliation based on the affiliation of the first author of a paper, thus each paper is only counted once, regardless whether the paper had multiple coauthors.<br>Each row represents the data for a country. A country only appears once (i.e., each row is unique).<br><b>Column headings:</b><b>iso_alpha_2 </b>= the ISO alpha 2 country code of the country<b>country </b>= the name of the country as stated either in Dimensions or WoS.<b>world_bank_region_2021 </b>= <b>pub_wos </b>= total number of papers (document type articles and reviews) indexed in WoS, published from 2015 to 2019<b>oa_pers_wos </b>= Percentage of pub_wos that are OA<b>pub_dim </b>= total number of papers (document type journal articles) indexed in Dimensions, published from 2015 to 2019<b>oa_pers_dim </b>= Percentage of pub_dim that are OA<b>relative_diff </b>= the relative difference between oa_pers_dim and oa_pers_wos using the following equation: ((x-y))/((x+y) ), with x representing the percentage of papers for the country in the Dimensions dataset that are OA, and y representing the percentage of papers for the country in the WoS dataset that are OA. In cases of "N/A" in a cell, a division by 0 occurred.<br><b>Data availability</b>Restriction apply to both datasets used to generate the aggregate data. The Web of Science data is owned by Clarivate Analytics. To obtain the bibliometric data in the same manner as authors (i.e. by purchasing them), readers can contact Clarivate Analytics at the following URL: https://clarivate.com/webofsciencegroup/solutions/web-of-science/contact-us/. The Dimensions data is owned by Digital Science, which has a programme that provides no cost access to its data. It can be accessed at: https://dimensions.ai/data_access.
DOI: 10.6084/m9.figshare.26403004.v1
title: A dataset for window and blind states detection

description: The data was constructed for detecting window and blind states. All images were annotated in XML format using LabelImg for object detection tasks. The results of applying the Faster R-CNN based model include detected images and loss graphs for both training and validation in this dataset. Additionally, the raw data with other annotations can be used for applications such as semantic segmentation and image captioning.
DOI: 10.17632/y6ygwxgxvd
title: Digital 2D and 3D Modeling for Construction Safety Management in Thai Construction Projects

description: The construction industry is key to Thailand’s economy, growing consistently with both domestic and international trends. Moreover, the Thai construction industry is projected to grow by 3.0 to 4.0 percent annually from 2024 to 2026, in line with overall investment trends. However, statistical data from the Workers’ Compensation Fund show that the construction industry has consistently had the most occupational accidents, causing significant losses in life and property. Specifically, in 2019, the construction sector represented 29% of all occupational fatalities, underscoring major safety challenges. Therefore, the study focuses on the effectiveness of digital 2D and 3D modeling, including Building Information Modeling (BIM), in improving safety protocols and reducing workplace accidents. The study uses a quantitative approach to evaluate how digital 2D and 3D modeling tools impact work method development, risk assessments, safety awareness, and compliance oversight. The results demonstrate a significant positive correlation between the use of digital models and enhanced safety performance indicators, such as reduced accident rates and increased client satisfaction. The most notable improvements were observed in the areas of work method formulation and risk assessment, where digital 2D and 3D modeling provide detailed visualizations that aid in identifying potential hazards and planning safe construction practices
DOI: 10.17632/zbjgkcn8p2
title: Cross-border E-commerce: Spillover Effects of Knowledge Sharing in Virtual Communities

description: Between 15th December 2018 and 10th January 2019, participants who used the websites Xiaohongshu, Weibo, Zhihu, and Baidu Tieba were asked to complete a survey. There was a random bonus incentive ranging from 5 RMB to 10 RMB given after completing the questionnaire. Background information on the survey was provided and potential respondents were informed that their responses would be used only for research purposes. Respondents were instructed to complete the questionnaire only if they: (a) had prior CBEC purchase experience; and (b) had posted content about their CBEC shopping experiences in virtual communities. There were 521 usable responses, resulting in a 93.5% response rate.
DOI: 10.6084/m9.figshare.24559891.v3
title: Trade-offs in biodiversity and ecosystem services between edges and interiors in European forests

description: Biodiversity and ecosystem services differ between edges and interiors in European forests
DOI: 10.6084/m9.figshare.27291627.v1
title: State of Open Data Survey 2024 additional resources

description: Anonymised raw data and questionnaire for the 2024 State of Open Data survey developed between Springer Nature, Figshare and Digital Science. The annual survey looks to understand attitudes and behaviours of research authors to the sharing, reuse and redistribution of openly available data.
DOI: 10.17632/py3kb2hn2b
title: Single-index model for motor insurance claim severity: kernel estimated conditional likelihood based inference

description: These data are inspired by a subsample of a real data set from an insurance company collected in 2011.

Name	Definition
Cost	cost per claim in thousands of euros
Age	age in years
Agelic	number of years holding a driving licence
Agecar	age of car in years
Parking	a binary indicator equal to 1 if car is parked in a garage overnight and 0 otherwise
Tkm	annual distance driven in thousands of kilometres
Nightkm	percentage of kilometres driven at night
Urbankm	percentage of kilometres driven on urban roads
Speedkm	percentage of kilometres driven above the speed limit
DOI: 10.6084/m9.figshare.12745169.v1
title: Dataset S2

description: Centroid moment tensor (CMT) solution files for each event modeled (ascii format). The filenames follow the format CMTSOLUTION_ID where 'ID' is a unique number given to each event. See SPECFEM3D Cartesian manual (https://geodynamics.org/cig/software/specfem3d/) for additional information on CMT file format.
DOI: 10.6084/m9.figshare.16782484.v3
title: POWV tutorial materials

description: Tutorial materials for the assessment of temporal signal dynamics.
DOI: 10.17632/256z7k654k
title: The “after you” gesture in a bird

description: Japanese tits build their nests in tree cavities with a small entrance, and males and females enter the nest one at a time. We observed that Japanese tits carrying a food item often fluttered their wings in front of their mates when perched nearby their nestbox with a food item. We proposed the hypothesis that wing-fluttering in Japanese tits functions as a gesture that prompts their mate to enter the nest first, and we tested this hypothesis in our study.

Analyzing the effects of social contexts and sex on the occurrence of wing-fluttering behavior, we found that parents flutter their wings only in the presence of their mate, with females performing this visual display more frequently than males.

Next, we examined the effects of females' wing-fluttering and parental arrival order (which sex visited the nest first) on the nest entry order and the latency of males to enter the nestbox. Our results indicate that wing-fluttering prompts the mate to enter the nest first, suggesting that this behavior functions as a gesture conveying a request message (“after you”).
DOI: 10.17632/h8726hc9rr
title: Data for: Big Data over Wireless Pipe-Path: Queuing Model For Coupled Multi-Directional Radio Links