cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2gg4sw
title: CCDC 2277718: Experimental Crystal Structure Determination

description: Related Article: Tongyu Li, Dongwei Wang, Yi Heng, Guohua Hou, Guofu Zi, Marc D. Walter|2023|Dalton Trans.|52|13618|doi:10.1039/D3DT02165C
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: 10.5517/ccdc.csd.cc2gg4tx
title: CCDC 2277719: Experimental Crystal Structure Determination

description: Related Article: Tongyu Li, Dongwei Wang, Yi Heng, Guohua Hou, Guofu Zi, Marc D. Walter|2023|Dalton Trans.|52|13618|doi:10.1039/D3DT02165C
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: 10.5517/ccdc.csd.cc2gg4vy
title: CCDC 2277720: Experimental Crystal Structure Determination

description: Related Article: Tongyu Li, Dongwei Wang, Yi Heng, Guohua Hou, Guofu Zi, Marc D. Walter|2023|Dalton Trans.|52|13618|doi:10.1039/D3DT02165C
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: 10.5517/ccdc.csd.cc2gg4wz
title: CCDC 2277721: Experimental Crystal Structure Determination

description: Related Article: Tongyu Li, Dongwei Wang, Yi Heng, Guohua Hou, Guofu Zi, Marc D. Walter|2023|Dalton Trans.|52|13618|doi:10.1039/D3DT02165C
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: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n.2
title: (4-chlorophenyl)methanamine
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2, and canonical SMILES descriptor[cheminf_000007]: NCc1ccc(cc1)Cl, and by the IUPAC name[cheminf_000107]: (4-chlorophenyl)methanamine. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35929 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000601 | heteronuclear multiple bond coherence (HMBC) CHMO:0000599 | correlation spectroscopy (COSY) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.34–7.27 (m, 4H), 3.88 (s, 2H), 2.15 (br.s, 2H).
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000599.1
title: correlation spectroscopy (COSY) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000604.1
title: heteronuclear single quantum coherence (HSQC) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000601.1
title: heteronuclear multiple bond coherence (HMBC) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/ymvfjgsxznnudw-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((4-chlorophenyl)methanamine)
title: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 141.6 (Cq), 132.4 (Cq), 128.5 (2C, CH), 128.4 (2C, CH), 45.7 (CH2).
DOI: 10.18161/lpjgdisp
title: LPJGDisp
DOI: 10.6084/m9.figshare.24278674
title: Silver, cobalt and nickel mineralogy and geochemistry of shale ore in the sediment-hosted stratiform Nowa Sól Cu-Ag deposit, SW Poland

description: EMPA results.
DOI: 10.6084/m9.figshare.24278674.v1
title: Silver, cobalt and nickel mineralogy and geochemistry of shale ore in the sediment-hosted stratiform Nowa Sól Cu-Ag deposit, SW Poland

description: EMPA results.
DOI: 10.6084/m9.figshare.24278680
title: Silver, cobalt and nickel mineralogy and geochemistry of shale ore in the sediment-hosted stratiform Nowa Sól Cu-Ag deposit, SW Poland

description: EMPA conditions.
DOI: 10.6084/m9.figshare.24278680.v1
title: Silver, cobalt and nickel mineralogy and geochemistry of shale ore in the sediment-hosted stratiform Nowa Sól Cu-Ag deposit, SW Poland

description: EMPA conditions.
DOI: 10.5281/zenodo.7981276
title: Greenhouse gas emissions from drained organic forest soils data

description: Compiled published peer-reviewed CO<sub>2</sub>, CH<sub>4</sub> and N<sub>2</sub>O data on drained organic forest soils in boreal and temperate zones.
DOI: 10.5281/zenodo.7981275
title: Greenhouse gas emissions from drained organic forest soils data

description: Compiled published peer-reviewed CO<sub>2</sub>, CH<sub>4</sub> and N<sub>2</sub>O data on drained organic forest soils in boreal and temperate zones.
DOI: 10.5281/zenodo.8425244
title: Greenhouse gas emissions from drained organic forest soils data

description: Compiled published peer-reviewed CO<sub>2</sub>, CH<sub>4</sub> and N<sub>2</sub>O data on drained organic forest soils in boreal and temperate zones.
DOI: 10.18161/rangeshift
title: rangeshifts
DOI: 10.25405/data.ncl.24085257
title: Data for 2023 PNAS publication on Airway Surface Liquid (ASL) pH in Cystic Fibrosis (CF) human airway cells

description: In Cystic Fibrosis (CF), defects in the CF transmembrane conductance regulator (CFTR) channel leads to an acidic airway surface liquid (ASL), which compromises innate defence mechanisms, predisposing to pulmonary failure. Restoring ASL pH is a potential therapy for people with CF, particularly for those who cannot benefit from current highly effective modulator therapy (HEMT). However, we lack a comprehensive understanding of the complex mechanisms underlying ASL pH regulation. The calcium-activated chloride channel, TMEM16A, and the anion exchanger, SLC26A4, have been proposed as targets for restoring ASL pH, but current results are contradictory and often utilise non-physiological conditions. To provide better evidence for a role of these two proteins in ASL pH homeostasis we developed an efficient CRISPR-Cas9-based approach to knock-out (KO) relevant transporters in primary airway basal cells lacking CFTR, and then measured dynamic changes in ASL pH under thin-film conditions in fully differentiated 2D airway cultures, which better simulate the <i>in vivo</i> situation. Unexpectantly, we found that both proteins regulated steady-state as well as agonist-stimulated ASL pH, but only under inflammatory conditions. Furthermore, we identified two FDA-approved drugs which raised ASL pH by activating SLC26A4. While we identified a role for SLC26A4 in fluid absorption, KO had no effect on cAMP-stimulated fluid secretion in 3D airway organoids. Overall, we have identified a novel role of TMEM16A in ASL pH homeostasis and shown that both TMEM16A and SLC26A4 could be important alternative targets for ASL pH therapy in CF, particularly for those people who do not produce any functional CFTR.
DOI: 10.25405/data.ncl.24085257.v1
title: Data for 2023 PNAS publication on Airway Surface Liquid (ASL) pH in Cystic Fibrosis (CF) human airway cells

description: In Cystic Fibrosis (CF), defects in the CF transmembrane conductance regulator (CFTR) channel leads to an acidic airway surface liquid (ASL), which compromises innate defence mechanisms, predisposing to pulmonary failure. Restoring ASL pH is a potential therapy for people with CF, particularly for those who cannot benefit from current highly effective modulator therapy (HEMT). However, we lack a comprehensive understanding of the complex mechanisms underlying ASL pH regulation. The calcium-activated chloride channel, TMEM16A, and the anion exchanger, SLC26A4, have been proposed as targets for restoring ASL pH, but current results are contradictory and often utilise non-physiological conditions. To provide better evidence for a role of these two proteins in ASL pH homeostasis we developed an efficient CRISPR-Cas9-based approach to knock-out (KO) relevant transporters in primary airway basal cells lacking CFTR, and then measured dynamic changes in ASL pH under thin-film conditions in fully differentiated 2D airway cultures, which better simulate the <i>in vivo</i> situation. Unexpectantly, we found that both proteins regulated steady-state as well as agonist-stimulated ASL pH, but only under inflammatory conditions. Furthermore, we identified two FDA-approved drugs which raised ASL pH by activating SLC26A4. While we identified a role for SLC26A4 in fluid absorption, KO had no effect on cAMP-stimulated fluid secretion in 3D airway organoids. Overall, we have identified a novel role of TMEM16A in ASL pH homeostasis and shown that both TMEM16A and SLC26A4 could be important alternative targets for ASL pH therapy in CF, particularly for those people who do not produce any functional CFTR.
DOI: 10.11583/dtu.23684910
title: Efficient Inverse-designed Structural Infill for Complex Engineering Structures: De-homogenization results

description: Exodus II hex mesh data files of unstructured de-homogenization results from the paper "Efficient Inverse-designed Structural Infill for Complex Engineering Structures". The mesh files have side sets for applied load case and boundary conditions. The load cases and boundary conditions are found in the paper. The data set contains the results of the three models used in the paper: the Michell cantilever, the Lotte tower, and the GE Jet Engine Bracket.Abstract cited from DOI: https://doi.org/10.48550/arXiv.2307.09518 :<br>"Inverse design of high-resolution and fine-detailed 3D lightweight mechanical structures is notoriously expensive due to the need for vast computational resources and the use of very fine-scaled complex meshes. Furthermore, in designing for additive manufacturing, infill is often neglected as a component of the optimized structure. In this paper, both concerns are addressed using a de-homogenization topology optimization procedure on complex engineering structures discretized by 3D unstructured hexahedrals. Using a rectangular-hole microstructure (reminiscent to the stiffness optimal orthogonal rank-3 multi-scale) as a base material for the multi-scale optimization, a coarse-scale optimized geometry can be obtained using homogenization-based topology optimization. Due to the microstructure periodicity, this coarse-scale geometry can be up-sampled to a fine physical geometry with optimized infill, with minor loss in structural performance and at a fraction of the cost of a fine-scale solution. The upsampling on 3D unstructured grids is achieved through stream surface tracing which aligns with the optimized local orientation. The periodicity of the physical geometry can be tuned, such that the material serves as a structural component and also as an efficient infill for additive manufacturing designs. The method is demonstrated through three examples. It achieves comparable structural performance to state-of-the-art methods but stands out for its significant computational time reduction, much faster than the base-line method. By allowing multiple active layers, the mapped solution becomes more mechanically stable, leading to an increased critical buckling load factor without additional computational expense. The proposed approach achieves promising results, benchmarking against large-scale SIMP models demonstrates computational efficiency improvements of up to 250 times."<br>
DOI: 10.11583/dtu.23684910.v1
title: Efficient Inverse-designed Structural Infill for Complex Engineering Structures: De-homogenization results

description: Exodus II hex mesh data files of unstructured de-homogenization results from the paper "Efficient Inverse-designed Structural Infill for Complex Engineering Structures". The mesh files have side sets for applied load case and boundary conditions. The load cases and boundary conditions are found in the paper. The data set contains the results of the three models used in the paper: the Michell cantilever, the Lotte tower, and the GE Jet Engine Bracket.Abstract cited from DOI: https://doi.org/10.48550/arXiv.2307.09518 :<br>"Inverse design of high-resolution and fine-detailed 3D lightweight mechanical structures is notoriously expensive due to the need for vast computational resources and the use of very fine-scaled complex meshes. Furthermore, in designing for additive manufacturing, infill is often neglected as a component of the optimized structure. In this paper, both concerns are addressed using a de-homogenization topology optimization procedure on complex engineering structures discretized by 3D unstructured hexahedrals. Using a rectangular-hole microstructure (reminiscent to the stiffness optimal orthogonal rank-3 multi-scale) as a base material for the multi-scale optimization, a coarse-scale optimized geometry can be obtained using homogenization-based topology optimization. Due to the microstructure periodicity, this coarse-scale geometry can be up-sampled to a fine physical geometry with optimized infill, with minor loss in structural performance and at a fraction of the cost of a fine-scale solution. The upsampling on 3D unstructured grids is achieved through stream surface tracing which aligns with the optimized local orientation. The periodicity of the physical geometry can be tuned, such that the material serves as a structural component and also as an efficient infill for additive manufacturing designs. The method is demonstrated through three examples. It achieves comparable structural performance to state-of-the-art methods but stands out for its significant computational time reduction, much faster than the base-line method. By allowing multiple active layers, the mapped solution becomes more mechanically stable, leading to an increased critical buckling load factor without additional computational expense. The proposed approach achieves promising results, benchmarking against large-scale SIMP models demonstrates computational efficiency improvements of up to 250 times."<br>
DOI: 10.15132/10000240
title: BISON Code Lists

description: Clinical codes lists used in the Bendroflumethiazide versus Indapamide Study for Hypertension (BISON): a propensity score matched incident new-user design retrospective cohort study.
DOI: 10.11583/dtu.23662608
title: Efficient Inverse-designed Structural Infill for Complex Engineering Structures: Multi-scale Optimization mesh

description: Exodus II hex mesh data files of unstructured multi-scale optimization from the paper "Efficient Inverse-designed Structural Infill for Complex Engineering Structures". The mesh files have side sets for applied load case and boundary conditions. The load cases and boundary conditions are found in the paper. The data set contains the results of the three models used in the paper: the Michell cantilever, the Lotte tower, and the GE Jet Engine Bracket.Abstract cited from DOI: https://doi.org/10.48550/arXiv.2307.09518 :<br>"Inverse design of high-resolution and fine-detailed 3D lightweight mechanical structures is notoriously expensive due to the need for vast computational resources and the use of very fine-scaled complex meshes. Furthermore, in designing for additive manufacturing, infill is often neglected as a component of the optimized structure. In this paper, both concerns are addressed using a de-homogenization topology optimization procedure on complex engineering structures discretized by 3D unstructured hexahedrals. Using a rectangular-hole microstructure (reminiscent to the stiffness optimal orthogonal rank-3 multi-scale) as a base material for the multi-scale optimization, a coarse-scale optimized geometry can be obtained using homogenization-based topology optimization. Due to the microstructure periodicity, this coarse-scale geometry can be up-sampled to a fine physical geometry with optimized infill, with minor loss in structural performance and at a fraction of the cost of a fine-scale solution. The upsampling on 3D unstructured grids is achieved through stream surface tracing which aligns with the optimized local orientation. The periodicity of the physical geometry can be tuned, such that the material serves as a structural component and also as an efficient infill for additive manufacturing designs. The method is demonstrated through three examples. It achieves comparable structural performance to state-of-the-art methods but stands out for its significant computational time reduction, much faster than the base-line method. By allowing multiple active layers, the mapped solution becomes more mechanically stable, leading to an increased critical buckling load factor without additional computational expense. The proposed approach achieves promising results, benchmarking against large-scale SIMP models demonstrates computational efficiency improvements of up to 250 times."<br>
DOI: 10.11583/dtu.23662608.v1
title: Efficient Inverse-designed Structural Infill for Complex Engineering Structures: Multi-scale Optimization mesh

description: Exodus II hex mesh data files of unstructured multi-scale optimization from the paper "Efficient Inverse-designed Structural Infill for Complex Engineering Structures". The mesh files have side sets for applied load case and boundary conditions. The load cases and boundary conditions are found in the paper. The data set contains the results of the three models used in the paper: the Michell cantilever, the Lotte tower, and the GE Jet Engine Bracket.Abstract cited from DOI: https://doi.org/10.48550/arXiv.2307.09518 :<br>"Inverse design of high-resolution and fine-detailed 3D lightweight mechanical structures is notoriously expensive due to the need for vast computational resources and the use of very fine-scaled complex meshes. Furthermore, in designing for additive manufacturing, infill is often neglected as a component of the optimized structure. In this paper, both concerns are addressed using a de-homogenization topology optimization procedure on complex engineering structures discretized by 3D unstructured hexahedrals. Using a rectangular-hole microstructure (reminiscent to the stiffness optimal orthogonal rank-3 multi-scale) as a base material for the multi-scale optimization, a coarse-scale optimized geometry can be obtained using homogenization-based topology optimization. Due to the microstructure periodicity, this coarse-scale geometry can be up-sampled to a fine physical geometry with optimized infill, with minor loss in structural performance and at a fraction of the cost of a fine-scale solution. The upsampling on 3D unstructured grids is achieved through stream surface tracing which aligns with the optimized local orientation. The periodicity of the physical geometry can be tuned, such that the material serves as a structural component and also as an efficient infill for additive manufacturing designs. The method is demonstrated through three examples. It achieves comparable structural performance to state-of-the-art methods but stands out for its significant computational time reduction, much faster than the base-line method. By allowing multiple active layers, the mapped solution becomes more mechanically stable, leading to an increased critical buckling load factor without additional computational expense. The proposed approach achieves promising results, benchmarking against large-scale SIMP models demonstrates computational efficiency improvements of up to 250 times."<br>