cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.18701607
title: Tetrazine–trans-Cyclooctene Kinetic Dataset

description: This dataset contains experimental second-order rate constants (k₂, M⁻¹ s⁻¹) for inverse-electron-demand Diels–Alder reactions between tetrazines (Tz) and trans-cyclooctenes (TCO).

Data are provided as a CSV file including:





Tetrazine and trans-cyclooctene identifiers




SMILES strings for both reactants




SMILES of the initial Diels–Alder intermediate




SMILES of the final product




Solvent (acetonitrile, ACN, or PBS buffer, pH 7.4)




Temperature (°C)




Second-order rate constants k₂ (M⁻¹ s⁻¹)



Kinetic measurements were obtained using stopped-flow spectrophotometry.

An associated research article describing the experimental methodology and analysis in detail will be published separately.
DOI: 10.34804/supra.20210928310
title: A squaramide fluorescent ensemble for monitoring sulfate in water

description: A simple molecular sensor that uses the exclusive quenching and binding abilities of two squaramide units included within an anionic recognition site is proposed for monitoring sulfate in water.
DOI: 10.34804/supra.20220628436
title: Chemiluminescent Cucurbit[n]uril-Based Chemosensor for the Detection of Drugs in Biofluids
DOI: 10.34804/supra.20220422427
title: On the Nature of Guest Complexation in Water: Triggered Wetting–Water-Mediated Binding

description: TEEtOA vs. TEMOA – SAMPL8 dataset
DOI: 10.34804/supra.20230818489
title: Synthesis of a water-soluble naphthalene-based macrocycle and its host–guest properties

description: The synthesis of a naphthalene-based macrocycle bearing anionic carboxylato groups on the rims and its complexation with cationic guests in aqueous media have been reported.
DOI: 10.6084/m9.figshare.28524827
title: T2T Genome assembly and annotation of Berchemiella wilsonii

description: T2T Genome assembly and annotation of Berchemiella wilsonii
DOI: 10.6084/m9.figshare.28524827.v1
title: T2T Genome assembly and annotation of Berchemiella wilsonii

description: T2T Genome assembly and annotation of Berchemiella wilsonii
DOI: 10.5281/zenodo.18819627
title: Machine-Learning-Based Prediction of the Compressive Strength of Superabsorbent Polymer-Incorporated Cementitious Materials: Modeling and Experimental Insights into Polymer Characteristics

description: This repository provides the Python code used in the study "Machine-Learning-Based Prediction of the Compressive Strength of Superabsorbent Polymer-Incorporated Cementitious Materials: Modeling and Experimental Insights into Polymer Characteristics".

The code implements the M2 model for predicting the compressive strength of SAP-incorporated cementitious materials, and includes the CatBoost model (best-performing among the five ML methods evaluated) together with scripts to generate SHAP-based interpretability plots.

For detailed information regarding the execution environment, installation, usage, and required libraries, please refer to the README.txt file.

For comprehensive methodological details, experimental design, and model interpretation, please refer to the published journal paper.
DOI: 10.5281/zenodo.18753731
title: Machine-Learning-Based Prediction of the Compressive Strength of Superabsorbent Polymer-Incorporated Cementitious Materials: Modeling and Experimental Insights into Polymer Characteristics

description: This repository provides the Python code used in the study "Machine-Learning-Based Prediction of the Compressive Strength of Superabsorbent Polymer-Incorporated Cementitious Materials: Modeling and Experimental Insights into Polymer Characteristics".

The code implements the M2 model for predicting the compressive strength of SAP-incorporated cementitious materials, and includes the CatBoost model (best-performing among the five ML methods evaluated) together with scripts to generate SHAP-based interpretability plots.

For detailed information regarding the execution environment, installation, usage, and required libraries, please refer to the README.txt file.

For comprehensive methodological details, experimental design, and model interpretation, please refer to the published journal paper.
DOI: 10.34804/supra.202109281
title: “Turn-on” fluorescent sensor array for basic amino acids in water

description: Amino acids and their derivatives are recognized and analyzed in water using a turn-on fluorescent cucurbituril based sensor array. Multivariate analysis (LDA and HCA) clearly shows that the sensor array can discriminate amino acids from the corresponding amines which are produced by the action of amino acid
DOI: 10.34804/supra.2021092828
title: Quantitative multiplexing with nano-self-assemblies in SERS

description: null
DOI: 10.34804/supra.20210928336
title: Well-Defined, Organic Nanoenvironments in Water:  The Hydrophobic Effect Drives a Capsular Assembly

description:  The synthesis of a water-soluble, deep-cavity cavitand is reported. A blend of molecular curvature and amphiphilicity, this molecule has a hydrophobic concave surface and a hydrophilic convex surface. As a result, in aqueous solution and in the presence of a guest molecule, the host self-assembles to form a capsular assembly with an interior cavity large enough to entrap steroidal guests.
DOI: 10.34804/supra.20210928118
title: The synthesis and binding properties of nano-scale hydrophobic pockets

description: null
DOI: 10.34804/supra.20230623476
title: Kinetics of base-promoted transformation of berberrubine-cucurbit[7]uril inclusion complex: Active role of alkali cations
DOI: 10.5281/zenodo.18759618
title: The Cremation of Thermodynamics

description: Do you know what statistical thermodynamics is? It’s a mathematical model. It’s not Physics. The likelihood of water boiling at 100 Celsius without an active heat source is zero. It’s easier to overflow boiling milk at 80 Celsius if the fire is on. There’s more chance of melting ice climbing an inclined plane if there’s an active heat source up there. Where can you see it? In any textbook, this I can guarantee you. However, outside numbers and letters, it has been before your eyes in your kitchen since always. Trust me: I’d not be here if you didn’t need me. Popper’s philosophy of science asks for a black swan—be my guest, ’cause I got dozens!
DOI: 10.5281/zenodo.18819623
title: The Cremation of Thermodynamics

description: Do you know what statistical thermodynamics is? It’s a mathematical model. It’s not Physics. The likelihood of water boiling at 100 Celsius without an active heat source is zero. It’s easier to overflow boiling milk at 80 Celsius if the fire is on. There’s more chance of melting ice climbing an inclined plane if there’s an active heat source up there. Where can you see it? In any textbook, this I can guarantee you. However, outside numbers and letters, it has been before your eyes in your kitchen since always. Trust me: I’d not be here if you didn’t need me. Popper’s philosophy of science asks for a black swan—be my guest, ’cause I got dozens!
DOI: 10.34804/supra.20210928361
title: Teaching old indicators even more tricks: binding affinity measurements with the guest-displacement assay (GDA)

description: A simple change has important consequences: the guest-displacement assay (GDA) is introduced which allows for binding affinity determinations of supramolecular complexes with spectroscopically silent hosts and guests.
DOI: 10.34804/supra.20210928346
title: Molecular recognition of phenethylamine, tyramine and dopamine with new anionic cyclophanes in aqueous media

description: null
DOI: 10.15468/dl.4a4ann
title: Occurrence Download

description: A dataset containing 103977 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is United States of America",
 "TaxonKey is Procyon lotor"
 ]
}

 The dataset includes 103977 records from 161 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004782-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20210928226
title: Highly selective fluorescent chemosensor for Na+ based on pyrene-modified calix[4]arene derivative

description: A novel calix[4]arene derivative with pyrene fluorophores at the upper rim and tetraester ionophores at the lower rim was synthesized in six steps, and its structure was proved by NMR and ESI-MS spectroscopies. Furthermore, the chemosensing behavior of the host compound for alkali and alkaline earth metal ions was investigated by fluorescence spectroscopy. The obtained results show that the calixarene host can selectively bind sodium ion with the complexation stability constant of 2190 mol−1·L. The complexation with sodium ion can pronouncedly induce the excimer emission to decrease and the monomer emission to increase, whereas the addition of the other alkali and alkaline earth metal ions does not cause appreciable changes in the fluorescence spectrum of the host compound. The present calix[4]arene derivative displays potential application as fluorescent chemosensor for sodium ion.
DOI: 10.15468/dl.2jbcxz
title: Occurrence Download

description: A dataset containing 398 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Belgium",
 "OccurrenceStatus is Present",
 "TaxonKey is Heterogastridae"
 ]
}

 The dataset includes 398 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004821-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20210928257
title: Host–guest complexes of phenol derivatives with β-cyclodextrin: an experimental and theoretical investigation

description: Structure of fluorinated bisphenol A /Î²-CD inclusion complex.
DOI: 10.34804/supra.20210928317
title: Inclusion Complex Formation of Ionic Liquids and Other Cationic Organic Compounds with Cucurbit[7]uril Studied by 4′,6-Diamidino-2-phenylindole Fluorescent Probe

description:  The encapsulation of 4′,6-diamidino-2-phenylindole (DAPI) in the cucurbit[7]uril (CB7) cavity was studied by absorption, fluorescence, and NMR spectroscopic methods in aqueous solution. The profound change in the fluorescence characteristics was attributed to the formation of a very stable 1:1 inclusion complex. Three independent methods provided (1.1 ± 0.1) × 107 M−1 value for the binding constant. DAPI proved to be an excellent fluorescent probe for the investigation of the competitive binding of ionic liquids, surfactants, and biologically important compounds to CB7. The equilibrium constant of 1-alkyl-3-methylimidazolium inclusion was found to go through a maximum as the aliphatic chain length was increased, reaching the highest value for the hexyl derivative. The variation of the anion had a small effect. Among cationic surfactants containing a dodecyl tail, the stability of CB7 complex diminished with the growing hydrophobicity of the head group.
DOI: 10.5281/zenodo.18819670
title: Reproducibility Archive for "Is the S₈ Tension Structural? A Provenance-Based Reanalysis of Cross-Survey Covariance" (v1.0.0)

description: This archive contains the complete deterministic reproducibility package for:

Is the S₈ Tension Structural? A Provenance-Based Reanalysis of Cross-Survey Covariance (Paper S).

 

It provides all data, code, correlation-matrix construction logic, residual systematic implementation, and validation procedures required to regenerate every numerical result reported in the paper.

 

The archive implements a provenance-encoded correlation framework across 36 published S₈ measurements spanning CMB, weak lensing, 3×2pt, RSD, cluster, and joint analyses. Residual systematic corrections are applied using literature-supported ranges without parameter fitting. 

 

All computations are executed through a deterministic pipeline with golden-output validation (tolerance = 0.0), SHA-256 checksum manifests, and ROOT_HASH chain-of-custody enforcement.

 

All numerical values reported in Paper S correspond exactly to the outputs generated by this archived version 1.0.0 pipeline.

 

This repository contains the full reproducibility package accompanying Paper S. The archive provides a deterministic implementation of the provenance-based correlation framework and residual systematic model used to evaluate cross-survey structural dependencies in published S₈ measurements.

 

Archive contents

 

Data

 

• 36-measurement S₈ dataset• conservative and upper-bound residual-corrected datasets• provenance-encoded 36×36 correlation matrix• synthesis and sensitivity-analysis outputs

 

Code

 

• correlation-matrix construction• residual systematic application• inverse-covariance synthesis• sensitivity sweeps over correlation parameters• consolidated metric export and validation

 

Validation

 

• golden-output files (tolerance = 0.0)• schema and unit validation• SHA-256 checksum manifest• ROOT_HASH integrity file• continuous-integration workflow

 

Documentation

 

• methodology overview• provenance notes• eigenvalue diagnostics• robustness tests• replication protocol and runbook

 

Deterministic regeneration

 

From the archive root:

 

python code/minimal_run.py

python code/validate_metrics.py

python validation/rebuild_checksums.py

 

Successful execution with no errors confirms full deterministic reproduction of the canonical archived results.

 

Structural context

 

This archive applies the deterministic reproducibility and covariance-governance framework defined in Paper 0 and implements the cross-probe correlation synthesis methodology used in Paper 1 within the late-time structure-growth domain.
DOI: 10.5281/zenodo.18819669
title: Reproducibility Archive for "Is the S₈ Tension Structural? A Provenance-Based Reanalysis of Cross-Survey Covariance" (v1.0.0)

description: This archive contains the complete deterministic reproducibility package for:

Is the S₈ Tension Structural? A Provenance-Based Reanalysis of Cross-Survey Covariance (Paper S).

 

It provides all data, code, correlation-matrix construction logic, residual systematic implementation, and validation procedures required to regenerate every numerical result reported in the paper.

 

The archive implements a provenance-encoded correlation framework across 36 published S₈ measurements spanning CMB, weak lensing, 3×2pt, RSD, cluster, and joint analyses. Residual systematic corrections are applied using literature-supported ranges without parameter fitting. 

 

All computations are executed through a deterministic pipeline with golden-output validation (tolerance = 0.0), SHA-256 checksum manifests, and ROOT_HASH chain-of-custody enforcement.

 

All numerical values reported in Paper S correspond exactly to the outputs generated by this archived version 1.0.0 pipeline.

 

This repository contains the full reproducibility package accompanying Paper S. The archive provides a deterministic implementation of the provenance-based correlation framework and residual systematic model used to evaluate cross-survey structural dependencies in published S₈ measurements.

 

Archive contents

 

Data

 

• 36-measurement S₈ dataset• conservative and upper-bound residual-corrected datasets• provenance-encoded 36×36 correlation matrix• synthesis and sensitivity-analysis outputs

 

Code

 

• correlation-matrix construction• residual systematic application• inverse-covariance synthesis• sensitivity sweeps over correlation parameters• consolidated metric export and validation

 

Validation

 

• golden-output files (tolerance = 0.0)• schema and unit validation• SHA-256 checksum manifest• ROOT_HASH integrity file• continuous-integration workflow

 

Documentation

 

• methodology overview• provenance notes• eigenvalue diagnostics• robustness tests• replication protocol and runbook

 

Deterministic regeneration

 

From the archive root:

 

python code/minimal_run.py

python code/validate_metrics.py

python validation/rebuild_checksums.py

 

Successful execution with no errors confirms full deterministic reproduction of the canonical archived results.

 

Structural context

 

This archive applies the deterministic reproducibility and covariance-governance framework defined in Paper 0 and implements the cross-probe correlation synthesis methodology used in Paper 1 within the late-time structure-growth domain.
DOI: 10.15468/dl.4rxp5b
title: Occurrence Download

description: A dataset containing 2 records in GBIF matching the query:
SELECT
 kingdom,
 kingdomkey,
 phylum,
 phylumkey,
 class,
 classkey,
 "order",
 orderkey,
 family,
 familykey,
 genus,
 genuskey,
 species,
 specieskey,
 "year",
 IF(ISNULL(kingdomkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY kingdomkey, "year")) kingdomcount,
 IF(ISNULL(phylumkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY phylumkey, "year")) phylumcount,
 IF(ISNULL(classkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY classkey, "year")) classcount,
 IF(ISNULL(orderkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY orderkey, "year")) ordercount,
 IF(ISNULL(familykey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY familykey, "year")) familycount,
 IF(ISNULL(genuskey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY genuskey, "year")) genuscount,
 COUNT(*) occurrences,
 MIN(GBIF_TEMPORALUNCERTAINTY(eventdate, eventtime)) mintemporaluncertainty,
 MIN(COALESCE(coordinateuncertaintyinmeters, 1000)) mincoordinateuncertaintyinmeters
FROM
 occurrence
WHERE
 GBIF_STRINGARRAYCONTAINS(occurrence.classifications['d7dddbf4-2cf0-4f39-9b2a-bb099caae36c'], '2002013', TRUE)
 AND occurrence.hasgeospatialissues = FALSE
 AND NOT GBIF_STRINGARRAYCONTAINS(occurrence.issue, 'TAXON_MATCH_FUZZY', TRUE)
 AND (occurrence.distancefromcentroidinmeters &gt;= 2000.0 OR occurrence.distancefromcentroidinmeters IS NULL)
 AND NOT occurrence.basisofrecord IN ('FOSSIL_SPECIMEN', 'LIVING_SPECIMEN')
 AND occurrence.occurrencestatus = 'PRESENT'
 AND (occurrence.classificationdetails['d7dddbf4-2cf0-4f39-9b2a-bb099caae36c']['specieskey'] &lt;&gt; '' AND occurrence."year" IS NOT NULL)
GROUP BY
 occurrence.kingdom,
 occurrence.kingdomkey,
 occurrence.phylum,
 occurrence.phylumkey,
 occurrence.class,
 occurrence.classkey,
 occurrence."order",
 occurrence.orderkey,
 occurrence.family,
 occurrence.familykey,
 occurrence.genus,
 occurrence.genuskey,
 occurrence.species,
 occurrence.specieskey,
 occurrence."year"

 The dataset's 2 records were derived from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004780-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17155499
title: RRM-SCREAM Processed Output for Paper Titled "Convective Biases in the US DOE Global Storm-Resolving Model: Insights from Regionally Refined Simulations During the CACTI Campaign"

description: This dataset contains Regionally Refined SCREAM (RRM-SCREAM) hindcasts designed for the CACTI campaign region in central Argentina for the paper titled "Convective Biases in the US DOE Global Storm-Resolving Model: Insights from Regionally Refined Simulations During the CACTI Campaign". The configuration refines the atmosphere to ~3.25 km over CACTI while retaining ~100 km resolution elsewhere, enabling short (3-day) global runs targeted at orographic convection. The archive provides full 3-D model output every 15 minutes to support process-level analysis of the shallow-to-deep transition and convective organization. The physics suite follows SCREAM: the HOMME nonhydrostatic dynamical core, SHOC boundary-layer/shallow-convection turbulence, P3 microphysics, and RTE+RRTMGP radiation. The land model (ELM) is spun up offline with ERA5 forcing for consistent surface states prior to the hindcasts. Files are organized by case and simulation hour; time coordinates start at 00:00 UTC for each run, with 15-min cadence throughout.
DOI: 10.5281/zenodo.17155498
title: RRM-SCREAM Processed Output for Paper Titled "Convective Biases in the US DOE Global Storm-Resolving Model: Insights from Regionally Refined Simulations During the CACTI Campaign"

description: This dataset contains Regionally Refined SCREAM (RRM-SCREAM) hindcasts designed for the CACTI campaign region in central Argentina for the paper titled "Convective Biases in the US DOE Global Storm-Resolving Model: Insights from Regionally Refined Simulations During the CACTI Campaign". The configuration refines the atmosphere to ~3.25 km over CACTI while retaining ~100 km resolution elsewhere, enabling short (3-day) global runs targeted at orographic convection. The archive provides full 3-D model output every 15 minutes to support process-level analysis of the shallow-to-deep transition and convective organization. The physics suite follows SCREAM: the HOMME nonhydrostatic dynamical core, SHOC boundary-layer/shallow-convection turbulence, P3 microphysics, and RTE+RRTMGP radiation. The land model (ELM) is spun up offline with ERA5 forcing for consistent surface states prior to the hindcasts. Files are organized by case and simulation hour; time coordinates start at 00:00 UTC for each run, with 15-min cadence throughout.
DOI: 10.34804/supra.20210928394
title: Comparison of Binding Affinities of Water-Soluble Calixarenes with the Organophosphorus Nerve Agent Soman (GD) and Commonly-Used Nerve Agent Simulants

description: The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA) GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution NMR methods and by Molecular Mechanics (MMFF) and semi-empirical (PM6) calculations. Complex formation in non-buffered and buffered solutions is driven by the hydrophobic effect, and complex stoichiometry determined as 1:1 for all host:guest pairs. Low affinity complexes (Kassoc &lt; 100 M−1) are observed for all guests, attributed to poor host–guest complementarity and the role of buffer cation species accounts for the low affinity of the complexes. Comparison of CWA and simulant behavior adds to understanding of CWA–simulant correlations and the challenges of simulant selection.
DOI: 10.34804/supra.20210928279
title: Interaction of the Large Host Q[10] with Metal Polypyridyl Complexes: Binding Modes and Effects on Luminescence

description: Aqueous solution state host–guest systems have been studied, comprising the large host cucurbit[10]uril with luminescent cationic tris(polypyridyl) (PP) metal complexes [Ru(PP)3]2+ and [Ir(PP)3]3+. All complexes bind strongly with the host, with the overall complex charge and size having a minor effect on affinity but influencing the association dynamics and contribution from higher-order (1:2) host–guest species. The 1:2 species contributes more significantly to the binding equilibrium in the case of [Ru(phen)3]2+. The effect of the host upon emission is highly variable and depends on the electronic structure of the guest. The metal-to-ligand charge transfer (MLCT) emission of [Ru(PP)3]2+ is strongly quenched, in contrast to the large enhancements seen previously for MLCT emission of iridium cyclometalated complexes, while the ligand-centered emission of [Ir(PP)3]3+ is little affected. The mechanisms of quenching and enhancement are discussed, together with the implications for the design of larger supramolecular assemblies based on these archetypal emitters.
DOI: 10.5281/zenodo.18819314
title: Banco de dados - projeto "As origens indígenas do pardo"
DOI: 10.5281/zenodo.18819315
title: Banco de dados - projeto "As origens indígenas do pardo"
DOI: 10.15468/dl.xcfygc
title: Occurrence Download

description: A dataset containing 727 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Polybetes rapidus"
 ]
}

 The dataset includes 727 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004836-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.