cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/7g5nzwcztt.1
title: Beyond bleaching: thermal stress changes the atomic structure of a shallow-water coral skeleton

description: Supplementary data for manuscript submitted to Nature Climate Change on 3/02/2023 titled "Beyond bleaching: thermal stress changes the atomic structure of a shallow-water coral skeleton".

ABSTRACT: Anthropogenic warming is linked to more frequent coral bleaching events across the globe. Previous work has shown that marine heatwaves cause the expulsion of photosynthetic symbionts from coral tissue (i.e., bleaching) and alter the geochemistry of the coral skeleton, calling into question the reliability of skeletal trace element-based paleo-proxies through periods of stress. Here we show---for the first time---that the mineralogical properties of a Porites sp. coral from Butaritari atoll (3°N, 173°E) reflect the coral's health and are linked to measured trace-element concentrations through time. Furthermore, we find that while trace-element content alone can partially explain the changes in coral aragonite crystallography, other related factors such as skeletal organic material are also likely contributors. Our findings indicate that marine heatwaves can alter the properties of the fundamental building blocks of the coral's aragonite skeleton, with potential implications for the structural integrity of the reef.
DOI: 10.17632/7g5nzwcztt.2
title: Beyond bleaching: thermal stress changes the atomic structure of a shallow-water coral skeleton

description: Supplementary data for manuscript submitted to Science Advances titled "Beyond bleaching: thermal stress changes the atomic structure of a shallow-water coral skeleton".

ABSTRACT: Anthropogenic warming is linked to more frequent coral bleaching events across the globe. Previous work has shown that marine heatwaves cause the expulsion of photosynthetic symbionts from coral tissue (i.e., bleaching) and alter the geochemistry of the coral skeleton, calling into question the reliability of skeletal trace element-based reconstructions of past climate through periods of stress. Here we show– for the first time – that the atomic-scale properties of a Porites sp. coral from Butaritari atoll (3°N, 173°E) reflect the coral's health and are linked to measured trace-element concentrations through time. Furthermore, we find that while trace-element content alone can partially explain the changes in coral aragonite crystal structure, other related factors such as skeletal organic material are also likely contributors. Our findings indicate that marine heatwaves can alter the properties of the fundamental building blocks of the coral's aragonite skeleton, with potential implications for the structural integrity of the reef.
DOI: 10.17632/7b6rvrmcy6.1
title: GNNs Python script for TCM fingerprints

description: We employed deep residual networks, specifically ResNet-18, ResNet-34, and ResNet-50 architectures, to analyze and categorize chromatographic fingerprints of traditional Chinese medicines (TCM).
1. Model Architecture:
 ResNet Variants: Implemented ResNet-18, ResNet-34, and ResNet-50 to manage different complexities in image data.
 Pre-trained Weights: Initialized with weights from the ImageNet dataset to improve generalization across medical images.
 Custom Top Layer: Included a 50% dropout rate and a fully connected output layer tailored for classifying chromatographic fingerprints.
2. Data Preprocessing and Augmentation:
 Standardization: Resized all images to 384x384 pixels and normalized using standard values.
 Augmentation: Applied random flips, rotations, color jittering, and affine transformations to increase model robustness.
3. Training Setup:
 Loss Function: Utilized cross-entropy loss for effective training.
 Optimizer: Used Adam optimizer with initial learning rate of 0.0001 and weight decay.
 Early Stopping: Implemented to halt training when no improvement in validation loss is observed, preventing overfitting.
4. Validation and Performance Metrics:
 Dataset Split: Data divided into training (70%), validation (15%), and testing (15%) sets.
 Metrics: Monitored accuracy, recall, F1 score, and precision to evaluate model performance.
5. Practical Application:
 Image Prediction Workflow: Developed a workflow for loading trained models, preprocessing input images, and classifying new images, facilitating practical use in diagnostics.
DOI: 10.17632/2537f6mpxh.3
title: Dataset for " Flexible synthesis of phosphorus(V)-substituted 1,3,4-thiadiazoles and pyridazines"

description: The raw 1H, 13C, 31P NMR FID files, copies of IR and HRMS spectra for representative compounds are available.
DOI: 10.17632/xjgtgkv6cj.1
title: LINF_020012200

description: Hypothetical protein - conserved; Leishmania infantum (strain JPCM5)
DOI: 10.17632/6s9kxj2ndr.1
title: Catalytic Peptides Dataset

description: Manually curated dateset containing catalytic peptides reported in literature tested against the p-NPA substrate devided into two csv files based on whether they contain proteinogenic or non-proteinogenic amino acids. Along with the active sequences, inactive entries have been included. The tables are comprised of eight columns containing one-letter amino acid codes, sequence modifications, SMILES (Simplified molecular-input line-entry system) annotations, catalytic parameters (Kcat/KM and catalytic efficiency), mechanisms of action, ability to form secondary structures and/or self-assemble.
DOI: 10.17632/6s9kxj2ndr.2
title: Catalytic Peptides Dataset

description: Manually curated dateset containing catalytic peptides reported in literature tested against the p-NPA and p-NPP substrates devided into two csv files based on whether they contain proteinogenic or non-proteinogenic amino acids. Along with the active sequences, inactive entries have been included. The tables are comprised of nine columns containing one-letter amino acid codes, sequence modifications, SMILES (Simplified molecular-input line-entry system) annotations, the substrates that the sequences were tested against along with the corresponding catalytic parameters (Kcat/KM and catalytic efficiency), mechanisms of action, ability to form secondary structures and/or self-assemble.
DOI: 10.17632/hfv45sg3c5.2
title: Cancer-independent somatic mutation of the wild-type NF1 allele in normal tissues in neurofibromatosis type 1

description: Supplementary data to accompany the paper. This contains the complete catalogue of substitutions generated from whole genome sequencing data.
DOI: 10.17632/gbt7swp999.1
title: Data of monitoring the Oplotnica River silicate catchment (Slovenia) using stable carbon and nitrogen isotopes

description: Herein, we present a dataset of the geochemical and isotopic characteristics of water collected from September 2012 to June 2014 to evaluate biogeochemical processes within the Oplotnica River silicate catchments. Additionally, we collected soil samples at Javorski creek to characterize the soil profiles using stable isotopes of carbon and nitrogen.
Discharge and temperature data for the Oplotnica River at the Perovec gauging station were gathered from the Slovenian environment agency. Temperature at both Javorski and Lukanjski creeks was measured on-site, while pH and conductivity were measured in the lab with Metrohm pH low ionic strength glass electrode and Pt1000 electroconductivity electrode, connected to Metrohm 712 Conductometer. Cations (Na+, K+, Ca2+, Mg2+, Mn2+, NH4+) were analyzed with Metrohm Metrosep C4-150/4.0 column without suppression and anions (NO3-, NO32-, SO42-, Cl-, PO43-) with Metrohm Metrosep A Supp 5-150/4.0 column with chemical suppression. Both connected in Metrohm Ion Chromatography modular system. Total alkalinity was measured with double-end point titration (pH=4.5, 4.2) measuring pH with Metrohm pH low ionic strength glass electrode and titrating with 0.01 M HCl controlled by Metrohm 702 SM Titrino titrator. Dissolved organic carbon (DOC) was measured with TOC analyser Shimadzu TOC-5000A as a difference between dissolved total carbon (DTC) and dissolved inorganic carbon (DIC).
Thermodynamic modeling was performed with the PHREEQC speciation program to evaluate pCO2 and the saturation state of calcite and dolomite. 
The major solute composition of the analyzed surface water was as follows: Na+Ca2+Mg2+K+ and HCO3-SO42-Cl-NO3-. In surface water the δ13CDIC ranged from -26.1‰ to -1.4‰, and the 13CPOC from -28.2 to -22.3‰, and 15N from -2.2 to 2.6‰ (measured only in September 2012). 13Corg. ranged from -28.3 to -24.9‰, while 15N ranged from -4.9 to 5.4‰ at three soil profiles (up to a depth of 70 cm) at Tratice I, II and III locations at Javorski creek. Characteristic plants within catchment area have 13C in the range from -31.2 to -29.2‰ and 15N in the range from -8.0 to -5.5‰.
Data were collected through field and laboratory analyses. These data were used to calculate saturation indices, partial pressure of CO2 (SIcalcite, SIdolomite, pCO2), and to perform a mass balance calculation of carbon to determine the processes that contribute most to the isotopic composition of dissolved inorganic carbon (δ13CDIC). Furthermore, bicarbonate weathering intensity was calculated within the catchment area. The main conclusions are that the saturation index of calcite (SIcalcite) ranges from -6.1 to -1.9, and the saturation index of dolomite (SIdolomite) ranges from -12.7 to -4.2. The bicarbonate weathering intensity is 10.4 mmol/km²·s, which is typical for silicate catchments.
DOI: 10.17632/bdgy79rt48.1
title: Alleviation of monocyte exhaustion by BCG derivative mycolic acid. Yajun Wu et al.

description: Original data for the paper of "Alleviation of monocyte exhaustion by BCG derivative mycolic acid"
DOI: 10.17632/svbwhszz3r.1
title: Balancing care and conflict: towards a better understanding of maternal aggression in canaries (Dataset)

description: Parental care improves offspring quality and survival and hence enhances parental fitness, still seemingly maladaptive parental behaviours such as directed aggression and neglect have been reported for a variety of species. While maternal aggression may represent a behavioural pathology, it could also be an adaptive strategy enabling optimal resource allocation in the context of a trade-off between current and future reproduction and other evolutionary conflicts of interest. This study evaluated the functional consequences of maternal aggression for developing offspring in the domestic canary (Serinus canaria). We found that maternal aggression significantly impaired offspring growth, but it did not reduce their survival, thus it might have lasting negative effects on offspring quality. Additionally, early-life exposure to aggression resulted in increased threatening behaviours in juvenile male but not female offspring, which again suggests that understanding the significance of an aggressive parenting style may require incorporating long-term effects. Females exhibiting maternal aggression did not lay larger second clutches, as would have been expected if aggression relates to a trade-off between current and future reproduction. Still, they laid overall larger clutches that were less variable in size. This indicates that there might be phenotypic differences, with females behaving aggressively towards their offspring being less flexible and too optimistic at egg laying. Thus, despite having negative effects on offspring growth parental aggression could nevertheless represent an adaptive, context-dependent behavioural strategy.
DOI: 10.17632/g7wvdz3mkd.1
title: Emulsion Templated Composites: Porous Nerve Guidance Conduits for Peripheral Nerve Regeneration

description: Raw data for the title manuscript
DOI: 10.17632/w2c8t5pf7z.1
title: Earth’s early differentiation recorded by halogen abundance ratios in Hawaiian lavas

description: Electron microprobe major element and halogen data for submarine glasses. Radiogenic isotope data for corresponding glass and rock. Samples from around the Hawaiian archipelago.
DOI: 10.17632/w2c8t5pf7z.2
title: Earth’s early differentiation recorded by halogen abundance ratios in Hawaiian lavas

description: Electron microprobe major element and halogen data for submarine glasses. Radiogenic isotope data for corresponding glass and rock. Samples from around the Hawaiian archipelago.
DOI: 10.17632/tyd89kbv5d.2
title: A growth-based screening method for entomolopathogenic bacteria against Spodoptera frugiperda

description: Bioassay data were analyzed using probit analysis with PoloPlus software (LeOra Software 2002, Berkeley, CA, USA). The mortality results obtained from insect bioassays in this paper are values of the adjust mortality, and the calculation formula as follow: adjust mortality (%) = (mortality of treatment － mortality of control) / (1- mortality of control) × 100%. 
Statistical analyses were also performed using SPSS statistical software v12.0 (SPSS, Inc., Chicago, IL, USA). Mortality, colony diameter and enzyme activity were analyzed using one-way analysis of variance (ANOVA), followed by Tukey’s HSD tests. Pearson correlation analysis was employed to evaluate the relationship between protease, chitinase activity of different bacteria and their toxicity to S. frugiperda. A strong linear correlation was indicated by a Pearson correlation coefficient R of &gt; 0.6, corresponding to an R2 value exceeding 0.36.
Table 1, Growth and enzyme activity of different bacteria isolates from field S. frugiperda on milk and chitin medium. Means in the same column followed with the same letter are not significantly different at the 5% level (Tukey’s HSD tests). The data represent the mean of replicates with standard error (SE).
Table 2, Insecticidal activity of different bacteria isolates from field S. frugiperda against the pest. The concentration of bacterial suspension for bioassay are 1×1010 cfu/mL. The mortality results obtained from insect bioassays in this paper are values of the adjust mortality. The data represent the mean of replicates with standard error (SE). Means in the same column followed with the same letter are not significantly different at the 5% level (Tukey’s HSD tests).
Fig. 2, Correlation analysis between virulence of pathogenic bacteria to S. frugiperda and bacterial growth rate. The mortality results obtained from insect bioassays in this paper are values of the adjust mortality.
Table S2, Growth characteristics and toxicity of different bacteria strains isolated in the field. The mortality results obtained from insect bioassays in this paper are values of the adjust mortality. The data represent the mean of replicates with standard error (SE). Data of the genera Serratia and Pediococcus are presented in Table 1 and 2.
Fig. S1, Genera level (A) and species level (B) composition of S. frugiperda pathogenic bacteria in different regions of Jiangsu Province.
DOI: 10.17632/tyd89kbv5d.1
title: A growth-based screening method for entomolopathogenic bacteria against Spodoptera frugiperda

description: Bioassay data were analyzed using probit analysis with PoloPlus software (LeOra Software 2002, Berkeley, CA, USA). The mortality results obtained from insect bioassays in this paper are values of the adjust mortality, and the calculation formula as follow: adjust mortality (%) = (mortality of treatment － mortality of control) / (1- mortality of control) × 100%. 
Statistical analyses were also performed using SPSS statistical software v12.0 (SPSS, Inc., Chicago, IL, USA). Mortality, colony diameter and enzyme activity were analyzed using one-way analysis of variance (ANOVA), followed by Tukey’s HSD tests. Pearson correlation analysis was employed to evaluate the relationship between protease, chitinase activity of different bacteria and their toxicity to S. frugiperda. A strong linear correlation was indicated by a Pearson correlation coefficient R of &gt; 0.6, corresponding to an R2 value exceeding 0.36.
Table 1, Growth and enzyme activity of different bacteria isolates from field S. frugiperda on milk and chitin medium. Means in the same column followed with the same letter are not significantly different at the 5% level (Tukey’s HSD tests). The data represent the mean of replicates with standard error (SE).
Table 2, Insecticidal activity of different bacteria isolates from field S. frugiperda against the pest. The concentration of bacterial suspension for bioassay are 1×1010 cfu/mL. The mortality results obtained from insect bioassays in this paper are values of the adjust mortality. The data represent the mean of replicates with standard error (SE). Means in the same column followed with the same letter are not significantly different at the 5% level (Tukey’s HSD tests).
Fig. 2, Correlation analysis between virulence of pathogenic bacteria to S. frugiperda and bacterial growth rate. The mortality results obtained from insect bioassays in this paper are values of the adjust mortality.
Table S2, Growth characteristics and toxicity of different bacteria strains isolated in the field. The mortality results obtained from insect bioassays in this paper are values of the adjust mortality. The data represent the mean of replicates with standard error (SE). Data of the genera Serratia and Pediococcus are presented in Table 1 and 2.
Fig. S1, Genera level (A) and species level (B) composition of S. frugiperda pathogenic bacteria in different regions of Jiangsu Province.
DOI: 10.15468/dl.td365r
title: Occurrence Download

description: A dataset containing 35 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Human Observation, Machine Observation, Living Specimen, Occurrence evidence)",
 "Country is Portugal",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is one of (Neovison vison (Schreber, 1777), Mustela vison Schreber, 1777)"
 ]
}

 The dataset includes 35 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004420-250117142028555/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17632/tr4ptdg8gx.1
title: Morphometric, structural and kinematic data of the Isverna karst system, SW Southern Carpathians (Romania)

description: The study of caves and karst is important because it may provide detailed information on the geologic structure and tectonic evolution of orogenic systems. The highly arcuate belt of the Southern Carpathians resulted from multi-stage tectonic evolution, including thrusting, nappe stacking, extension, and strike-slip deformation. Isverna karst system developed between two minor subparallel dextral strike-slip faults (Brebina and Isverna-Ponoarele), adjacent to the Cerna-Jiu master fault. The study of the most important two caves in this system, Isverna and Ascunsă, allowed the reconstruction of a more refined evolutionary framework of this shear zone using 3D models.
The dataset contains microtectonic measurements of fractures, cave passage orientations, Riedel shears geometry, and kinematic data (faults, stretching lineation and S-C foliation of tectonic mélange, and calcite slickenfibers).
Structural and kinematic data collected from field measurements were processed in Stereonet and TectonicsFP software packages. The doline morphometry data was generated in ArcGIS Pro software, and mainly shows the area and the long axis of dolines, which can be correlated to faults and fractures.
DOI: 10.17632/prmxmd4w9y.1
title: Logistic Regression Model for identify factor of academic performance in new university students

description: Introducción: La educación superior en Colombia enfrenta grandes retos y cambios en su dinámica actual entre los que se destaca el mejoramiento de la calidad. En esencia ese cambio apunta a que pasamos de un sistema de aseguramiento de la calidad muy basado en capacidades y procesos a un sistema que se centra en los resultados con estrategias de análisis de valor agregado y de aporte relativo en la medida en que este contribuye a las acciones de mejoramiento y autoevaluación institucional. El valor agregado académico (VA) hace referencia al logro o progreso de los estudiantes, en términos de aprendizaje. Es la diferencia entre el desempeño esperado, dependiendo su desempeño previo (SABER11), y el desempeño observado (SABERPRO) que pueden ser usados como instrumentos de evaluación institucional como iniciativas de mejoramiento, rendición de cuentas y selección de las mejores instituciones por su aporte a la sociedad. Objetivo: medir el logro o progreso de los estudiantes UDES que presentaron las pruebas saber pro en el año 2020, en términos de aprendizaje, en su paso por la educación superior. Metodología: el presente estudio es de corte transversal para una corte de estudiantes que presentaron las pruebas saber pro en 2020 de la Universidad de Santander que son alrededor de 1.400 estudiantes de todos los campus UDES. Se aplicarán métodos estadísticos como: análisis descriptivo de datos, análisis de correspondencia múltiples y modelos lineales jerárquicos para calcular el valor agregado con un modelo de intercepto aleatorio tomando como referente la metodología adoptada por el ICFES (2020) y MIDE (2018) para el estudio de aporte relativo de los diferentes niveles básicos de conocimiento de las IES. Se establecerá en cada una de las competencias genéricas modelos multinivel jerárquicos de dos niveles: primer nivel se relacionan los resultados con las variables asociadas al “estudiante”. En el segundo nivel se emplean variables referentes al “programa académico”. Resultados esperados: se espera estimar un modelo que explique los factores que más aportan a la formación en las competencias genéricas evaluadas por el ICFES en los estudiantes UDES y sea un insumo como estrategia de seguimiento y mejoramiento continuo del aprendizaje. El dataset contiene las salidas generadas por el software spss v 26
DOI: 10.17632/k5c9sptbcm.1
title: Analogous Antimicrobial Peptides

description: Sequences of analogous peptides obtained from the antimicrobial peptides Atta 3 and Atta 4 of Atta laevigata
DOI: 10.17632/yjgk38gp32.1
title: JRM28_Roy_Mahmun_TOWHEED_Cells 2024_RAWDATA

description: The file contains raw data for all quantification analyses used in Cells 2024 paper titled: JRM-28, A Novel HDAC2 Inhibitor, Upregulates Plasticity-Associated Proteins in Hippocampal Neurons and Enhances Morphological Plasticity via Activation of CREB: Implications to Alzheimer’s disease.