cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc7l5yx
title: CCDC 226019: Experimental Crystal Structure Determination

description: Related Article: M.Herberhold, Jinnan Liu, W.Milius|2004|Z.Anorg.Allg.Chem.|630|1163|doi:10.1002/zaac.200300397
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.3nywux
title: Occurrence Download

description: A dataset containing 55 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Alouatta discolor",
 "DecimalLatitude is not null",
 "DecimalLongitude is not null"
 ]
}

 The dataset includes 55 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004923-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5xtwu3
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Glossamia narindica"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004924-260226173443078/datasets/export for details.
DOI: 10.34804/supra.20230719481
title: The formation of cucurbituril complexes with amino acids and amino alcohols in aqueous formic acid studied by calorimetric titrations
DOI: 10.34804/supra.2021092877
title: Determining the effects of salt, buffer, and temperature on the complexation of methylated ammonium ions and methyllysines by sulfonated calixarenes

description:  Sulfonated calixarenes have long been used as effective binders of ammonium ions in aqueous solution. Recently, the utility of sulfonated calix[4]arenes and calix[6]arenes as specific agents for binding biologically important ammonium ions, and especially post-translationally methylated amino acids, peptides, and proteins, has suggested that they might have important roles to play in the control and understanding of biological pathways. We report here binding data in various buffer systems that attempt to shed light on the roles of buffer and salt in the recognition processes of these hosts. We also report studies on trimethyllysine binding that explore the effects of near physiological salt concentrations and temperatures. These studies provide an understanding of disparate data on these systems and also demonstrate the ability of a sulfonated calixarene to bind trimethyllysine strongly under aqueous conditions that closely replicate the salt concentrations, pH, and temperature of the human body.
DOI: 10.34804/supra.20210928307
title: Sequence-Specific Recognition and Cooperative Dimerization of N-Terminal Aromatic Peptides in Aqueous Solution by a Synthetic Host

description:  This article describes the selective recognition and noncovalent dimerization of N-terminal aromatic peptides in aqueous solution by the synthetic host compound, cucurbit[8]uril (Q8). Q8 is known to bind two aromatic guests simultaneously and, in the presence of methyl viologen, to recognize N-terminal tryptophan over internal and C-terminal sequence isomers. Here, the binding of Q8 to aromatic peptides in the absence of methyl viologen was studied by isothermal titration calorimetry (ITC), 1H NMR spectroscopy, and X-ray crystallography. The peptides studied were of sequence X-Gly-Gly, Gly-X-Gly, and Gly-Gly-X (X = Trp, Phe, Tyr, and His). Q8 selectively binds and dimerizes Trp-Gly-Gly (1) and Phe-Gly-Gly (4) with high affinity (ternary K = 109−1011 M-2); binding constants for the other 10 peptides were too small to be measured by ITC. Both peptides bound in a stepwise manner, and peptide 4 bound with positive cooperativity. Crystal structures of Q8·1 and Q8·42 reveal the basis for selective recognition as simultaneous inclusion of the hydrophobic aromatic side chain into the cavity of Q8 and chelation of the proximal N-terminal ammonium group by carbonyl groups of Q8. The peptide sequence selectivity and positively cooperative dimerization reported here are, to the best of our knowledge, unprecedented for synthetic hosts in aqueous solution. Specific peptide recognition and dimerization by synthetic hosts such as Q8 should be important in the study of dimer-mediated biochemical processes and for the separation of peptides and proteins.
DOI: 10.34804/supra.20210928245
title: Cucurbit[7]uril⋅Guest Pair with an Attomolar Dissociation Constant

description: A perfect pair: The complex between cucurbit[7]uril (CB[7]) and diamantane-4,9-bis(NMe3) (6) has a dissociation constant of 1.4Ã10â18âM in aqueous solution. Competition experiments show that CB[7]â6 ...
DOI: 10.34804/supra.20210928215
title: Calix[4]arene phosphonates - recognition of amino alcohols in water

description: The water-soluble calix[4]arenes based cavitands were obtained in good yield by introduction of phosphonic acids groups at the upper rim; we describe the design, synthesis, and formation of the compl...
DOI: 10.34804/supra.20210928299
title: Single and Double Binding of 1,10-Phenanthroline and 4,7-Dimethyl-1,10-phenanthroline to HMeQ[7]: Contrasting pKa Shifts Induced by HMeQ[7]

description: Abstract By using UV-vis absorption, we ascertained the HMeQ[7] induced supramolecular pKa shifts of 1,10-phenanthroline (guest 1) and 4,7-dimethyl-1,10-phenanthroline (guest 2), which are complete...
DOI: 10.15468/dl.tjsnqb
title: Occurrence Download

description: A dataset containing 28 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Alouatta nigerrima",
 "DecimalLatitude is not null",
 "DecimalLongitude is not null"
 ]
}

 The dataset includes 28 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004926-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.2021092818
title: A Simple Calixarene Recognizes Post-translationally Methylated Lysine

description: Pinning the tail: The post-translational methylation of proteins governs important biochemical pathways, including many involved in gene regulation and cancer. We report here on the ability of the ...
DOI: 10.15468/dl.f6dgtw
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Glossamia sandei"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004929-260226173443078/datasets/export for details.
DOI: 10.15468/dl.3gx8wx
title: Occurrence Download

description: A dataset containing 34250 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (, , , , , , , , Erigeron philadelphicus, , , , , , , , , , , , , , , , , , , , , , , Erigeron philadelphicus, , , , , , , , , , , Erigeron philadelphicus, , Erigeron philadelphicus, , , , , , , , , , , , , , Erigeron philadelphicus, , , Phytomyza thermarum, , , , , Osmia subfasciata, , Augochloropsis viridula, Lasioglossum taeniolellum, , Erigeron quercifolius, , , Erigeron amplexicaulis, , , , , , , , , , , , , , , , Stenactis philadelphica, , , , , Stenactis philadelphica, Tessenia philadelphia, , , , , , , Erigeron scaturicola, Tessenia philadelphica, , , , , , Erigeron provancheri, , , , , , , , , , , , Erigeron amplexicaulis, , , , , , , , , , Erigeron hyemalis, Erigeron purpureus, , , , , , )",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((-180 -90,180 -90,180 90,-180 90,-180 -90))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 34250 records from 339 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004927-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20231116505
title: Correlating Solution Binding and ESI-MS Stabilities by Incorporating Solvation Effects in a Confined Cucurbit[8]uril System

description:  The high-throughput characterization of solution binding equilibria is essential in biomedical research such as drug design as well as in material applications of synthetic systems in which reversible binding interactions play critical roles. Although isothermal titration calorimetry (ITC) has been widely employed for describing such binding events, factors such as speed, concentration, and sample complexity would principally favor a mass spectrometry approach. Here, we show a link between ITC and electrospray ionization mass spectrometry (ESI-MS) by incorporating solvation free energies in the study of the ternary complexes of the macrocyclic host cucurbit[8]uril (CB[8]). The binding affinities of 32 aromatic reference complexes were studied by ITC and ESI-MS and combined with solvation data of the guests from an implicit solvation model (SM8) to obtain a correlation between aqueous and gas-phase measurements. The data illustrates the critical importance of solvation on the binding strength in CB[8]’s ternary complexes. Finally, this treatment enabled us to predict association constants that were in excellent agreement with measured values, including several highly insoluble guest compounds.
DOI: 10.34804/supra.20210928388
title: The Cucurbit[n]uril Family:  Prime Components for Self-Sorting Systems

description:  We determined the values of Ka for a wide range of host−guest complexes of cucurbit[n]uril (CB[n]), where n = 6−8, using 1H NMR competition experiments referenced to absolute binding constants measured by UV/vis titration. We find that the larger homologuesCB[7] and CB[8]individually maintain the size, shape, and functional group selectivity that typifies the recognition behavior of CB[6]. The cavity of CB[7] is found to effectively host trimethylsilyl groups. Remarkably, the values of Ka for the interaction of CB[7] with adamantane derivatives 22−24 exceeds 1012 M-1! The high levels of selectivity observed for each CB[n] individually is also observed for the CB[n] family collectively. That is, the selectivities of CB[6], CB[7], and CB[8] toward a common guest can be remarkably large. For example, guests 1, 3, and 11 prefer CB[8] relative to CB[7] by factors greater than 107, 106, and 3000, respectively. Conversely, guests 23 and 24 prefer CB[7] relative to CB[8] by factors greater than 5100 and 990, respectively. The high levels of selectivity observed individually and collectively for the CB[n] family renders them prime components for the preparation of functional biomimetic self-sorting systems.
DOI: 10.34804/supra.20220323419
title: Fluorescent Nanozeolite Receptors for the Highly Selective and Sensitive Detection of Neurotransmitters in Water and Biofluids
DOI: 10.15468/dl.xwxuvq
title: Occurrence Download

description: A dataset containing 23 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'], '2002010', 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 23 records were derived from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004879-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.18819967
title: Datos sintéticos para el taller4-GPI

description: Conjunto de datos sintéticos generado para fines académicos en el curso Gestión de Proyectos de Investigación y Ciencia Abierta de la Universidad de los Andes, el cual tiene de propósito implementar buenas prácticas de organización, documentación y trazabilidad en un entorno de desarrollo colaborativo mediante GitHub y Zenodo.
DOI: 10.15468/dl.v7mg6g
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Alosa macedonica"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004932-260226173443078/datasets/export for details.
DOI: 10.5281/zenodo.18819823
title: Datos sintéticos para el taller4-GPI

description: Conjunto de datos sintéticos generado para fines académicos en el curso Gestión de Proyectos de Investigación y Ciencia Abierta de la Universidad de los Andes, el cual tiene de propósito implementar buenas prácticas de organización, documentación y trazabilidad en un entorno de desarrollo colaborativo mediante GitHub y Zenodo.
DOI: 10.15468/dl.fr8z75
title: Occurrence Download

description: A dataset containing 178 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ateles marginatus",
 "DecimalLatitude is not null",
 "DecimalLongitude is not null"
 ]
}

 The dataset includes 178 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004933-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20210928117
title: Fluorescence enhancement of cationic styrylcoumarin-cucurbit[7]uril complexes: Enhanced stability and cellular membrane localization

description: null
DOI: 10.34804/supra.20221104464
title: Sensing of Carboxylate Drugs in Urine by a Supramolecular Sensor Array
DOI: 10.34804/supra.20230308470
title: Electronic Substituent Effects of Guests on the Conformational Network and Binding Behavior of Oxatub[4]arene
DOI: 10.34804/supra.20210928103
title: Cryptates. XVI. [2]-Cryptates. Stability and selectivity of alkali and alkaline-earth macrobicyclic complexes

description: null
DOI: 10.34804/supra.20210928379
title: Chiral Recognition Thermodynamics of β-Cyclodextrin:  The Thermodynamic Origin of Enantioselectivity and the Enthalpy−Entropy Compensation Effect

description:  The complex stability constant (K), standard free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) for the 1:1 inclusion complexation of 43 enantiomeric pairs of chiral guests with β-cyclodextrin at 25 °C have been determined by microcalorimetry. The overall complexation thermodynamics are related to variations in the structure of the cyclic and acyclic guest, including its aromatic or aliphatic nature, the chain length, branching, flexibility, charge, and incorporated oxygen atom. The differences in the thermodynamic parameters due to the chirality are comprehensively discussed in terms of the stereochemistry, skeleton, chain length, and functional groups of the guest, and the mode of penetration upon inclusion complexation. The enthalpy−entropy compensation plot, using the differential thermodynamic parameters (ΔΔH° and ΔTΔS° at 298.15 K) for the chiral recognition equilibrium, gave an excellent straight line of unit slope, from which the isokinetic, or isoenantiodifferentiating, temperature was calculated as 25 °C for this chiral recognition system using a β-cyclodextrin host.
DOI: 10.15468/dl.4cyntt
title: Occurrence Download

description: A dataset containing 100 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cacajao calvus",
 "DecimalLatitude is not null",
 "DecimalLongitude is not null"
 ]
}

 The dataset includes 100 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004937-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qbzaxd
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Plectorhinchus multivittatus"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004936-260226173443078/datasets/export for details.
DOI: 10.5281/zenodo.16764352
title: Dataset for CNN First Break
DOI: 10.5281/zenodo.16764353
title: Dataset for CNN First Break
DOI: 10.15468/dl.vtvzu4
title: Occurrence Download

description: A dataset containing 23033 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (, Erigeron strigosus, , , , , , , , , , , , , , , , , , , , , Erigeron strigosus, , , , , , , , , , , , , , , , , , , , , , , , , , , , , Erigeron strigosum, , Harmostes reflexulus, , , , Calycomyza humeralis, , Ceraturgus fasciatus, , Erigeron integrifolius, Doronicum ramosum, , , , , , , , , , , , , , , Phalacroloma obtusifolium, , , , , , , , , , , , , , , Phalacroloma strigosum, Erigeron ambiguus, , , , , , , , , , , , , Erigeron ramosus, , , , , Erigeron beyrichii, , Stenactis beyrichii, , , , , , , , , , , , , , , , , , , , , , , , , Stenactis ramosa, Phalacroloma beyrichii, , , Tessenia ramosa, Erigeron australis, , , , , , , , , , , , , Diplemium strigosum, Erigeron australis, , , Stenactis ambigua, , , , , , , Stenactis strigosa, , , , , , , , , , , , , , )",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((-180 -90,180 -90,180 90,-180 90,-180 -90))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 23033 records from 370 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004934-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20210928369
title: Strong Binding of Hydrocarbons to Cucurbituril Probed by Fluorescent Dye Displacement: A Supramolecular Gas-Sensing Ensemble

description: Hydrocarbons are no longer afraid of water when they are reversibly encapsulated by cucurbituril (see picture). The pumpkin-shaped molecular container displays a high affinity and selectivity towards...
DOI: 10.34804/supra.20210928376
title: Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and Organic Solvents

description: Driving forces of anion binding in water in contrast to nonpolar environments are of high interest because of their relevance to biology and medicine. Here we report a neutral bambusuril macrocycle (1), soluble in both water and nonpolar solvents due to decoration with 12 polyethylene glycol-based substituents. The new bambusuril has the highest affinity for I– in pure water ever reported for a synthetic macrocycle relying on hydrogen bonding interactions rather than metal coordination or Coulombic forces. Isothermal titration calorimetry (ITC) experiments in nine different solvents, ranging from polar water to nonpolar carbon tetrachloride, provided insight into the forces responsible for halide binding by bambusurils. The different importance of anion solvation and solvent expulsion from the cavity of the macrocycle in various solvents is illustrated by the fact that halide binding in water and chloroform is exclusively driven by favorable enthalpy with an entropic penalty, while in alcohols and nonpolar solvents, both favorable enthalpy and entropy contribute to anion encapsulation. DFT calculations and correlation of thermodynamic data with the solvent Swain acity parameter further underscore the importance of solvent effects on anion binding by bambusurils.