cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n.1
title: methyl 3-bromopropanoate
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

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/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)CCBr, and by the IUPAC name[cheminf_000107]: methyl 3-bromopropanoate.
 
 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-39018

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 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/kqevifkpzogbmz-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 3.72 (s, 3H, CH3), 3.57 (t, J = 6.8 Hz, 2H, CH2Br), 2.92 (t, J = 6.8 Hz, 2H, CH2).
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqevifkpzogbmz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 3-bromopropanoate)
title: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 171.0 (1C, COO), 52.0 (1C, CH3), 37.5 (1C, CH2), 25.8 (1C, CH2Br).
DOI: 10.5281/zenodo.10639989
title: Decreasing Photoreactivity and Concurrent Change in Dissolved Organic Matter Composition with Increasing Inland Water Residence Time

description: Datasets that supports the manuscript "Decreasing Photoreactivity and Concurrent Change in Dissolved Organic Matter Composition with Increasing Inland Water Residence Time" accepted in Global Biogeochemical Cycles. Open the txt file Readme for more information.
DOI: 10.6084/m9.figshare.25249465.v1
title: supplementary figure 5 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249477
title: supplementary figure 6 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249477.v1
title: supplementary figure 6 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249513
title: supplementary figure 3 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249531.v1
title: figure 5 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249435
title: supplementary figure 4 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249465
title: supplementary figure 5 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249513.v1
title: supplementary figure 3 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249531
title: figure 5 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249294
title: figure 3 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249396.v1
title: supplementary figure 2 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249414
title: supplementary figure 1 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249414.v1
title: supplementary figure 1 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249435.v1
title: supplementary figure 4 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249279
title: figure 2 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249279.v1
title: figure 2 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249294.v1
title: figure 3 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.6084/m9.figshare.25249396
title: supplementary figure 2 data

description: Data to reproduce figures.Data required to reproduce figures.
DOI: 10.5281/zenodo.10044323
title: Evaporation from Norwegian wetlands
DOI: 10.5281/zenodo.10044324
title: Evaporation from Norwegian wetlands
DOI: 10.6084/m9.figshare.25249567
title: Supplementary Material for: Melanocytic nevus of the superior conjunctival fornix: A case report

description: Introduction: Conjunctival nevi are benign tumors that are commonly located at the nasal or temporal limbus, and rarely in the fornix or tarsus. We report a case of a patient presenting with a solitary compound cystic nevus of the conjunctival fornix in the background of bilateral complexion associated melanosis. Case Presentation: A 71-year-old African American female was referred for evaluation of an incidentally noted melanocytic lesion of the right conjunctival fornix. The patient underwent an excisional biopsy, revealing histological features consistent with a compound cystic nevus. Conclusion: This finding is noteworthy due to the rarity of conjunctival nevi originating in the fornix. The case underscores the importance of excisional biopsy in evaluating conjunctival forniceal melanocytic lesions to exclude malignant melanoma, a critical consideration for prognosis.
DOI: 10.6084/m9.figshare.25249567.v1
title: Supplementary Material for: Melanocytic nevus of the superior conjunctival fornix: A case report

description: Introduction: Conjunctival nevi are benign tumors that are commonly located at the nasal or temporal limbus, and rarely in the fornix or tarsus. We report a case of a patient presenting with a solitary compound cystic nevus of the conjunctival fornix in the background of bilateral complexion associated melanosis. Case Presentation: A 71-year-old African American female was referred for evaluation of an incidentally noted melanocytic lesion of the right conjunctival fornix. The patient underwent an excisional biopsy, revealing histological features consistent with a compound cystic nevus. Conclusion: This finding is noteworthy due to the rarity of conjunctival nevi originating in the fornix. The case underscores the importance of excisional biopsy in evaluating conjunctival forniceal melanocytic lesions to exclude malignant melanoma, a critical consideration for prognosis.
DOI: 10.5281/zenodo.10425472
title: Replication package for: The Aggregate Labor Supply Curve at the Extensive Margin

description: This is the replication package for:

Mui and Schoefer. Forthcoming. "The Aggregate Labor Supply Curve at the Extensive Margin." The Review of Economic Studies.

It contains the data and programs necessary to replicate the subset of results, figures and tables in the paper that were made using publicly available data.
DOI: 10.5281/zenodo.10425473
title: Replication package for: The Aggregate Labor Supply Curve at the Extensive Margin

description: This is the replication package for:

Mui and Schoefer. Forthcoming. "The Aggregate Labor Supply Curve at the Extensive Margin." The Review of Economic Studies.

It contains the data and programs necessary to replicate the subset of results, figures and tables in the paper that were made using publicly available data.
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n.1
title: 2-methylbenzaldehyde
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

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/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3, and canonical SMILES descriptor[cheminf_000007]: O=Cc1ccccc1C, and by the IUPAC name[cheminf_000107]: 2-methylbenzaldehyde.
 
 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-38958

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 192.9 (CH), 140.7 (Cq), 134.3 (Cq), 133.7 (CH), 132.1 (CH), 131.9 (CH), 126.4 (CH), 19.7 (CH3).
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 10.26 (s, 1H), 7.79 (d, J = 7.7 Hz, 1H), 7.47 (dd, J = 7.5 Hz, J = 1.1 Hz, 1H), 7.35 (t, J = 7.5 Hz, 1H), 7.25 (d, J = 7.5 Hz, 1H), 2.66 (s, 3H).
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.5281/zenodo.10634751
title: The role of fault structural evolution on long-term slip rates and seismic cycles in the Himalayan orogenic wedge

description: The collision between the Indian and Eurasian plates drives tectonic uplift and evolving landscapes over geological time scales. Much of this evolution is accommodated by seismic processes. However, the relationship between long-term geological processes and short-term seismic cycles is challenging to unravel because of their disparate spatial and temporal scales. Here, we investigate the impact of the internal dynamics of the orogenic wedge on the cycle of Himalayan earthquakes, linking structural models with seismic cycle simulations to show how earthquake patterns may have changed over time. Balanced cross-sections with fault-bend folding at different stages of structural evolution show that frontal thrusts in the Himalayas accumulate slip at different rates across the wedge and over time, depending on the architectural layout of the thrust sheet. Along-strike variations in structural evolution along the Himalayan front may lead to lateral and down-dip segmentation of long-term slip rate, affecting the magnitude and recurrence patterns of earthquakes. Spatio-temporal earthquake patterns may shift every ~0.3-1.3 Myr as the hanging wall evolves, with implications for seismic hazards in the Nepal Himalayas.
DOI: 10.5281/zenodo.10634752
title: The role of fault structural evolution on long-term slip rates and seismic cycles in the Himalayan orogenic wedge

description: The collision between the Indian and Eurasian plates drives tectonic uplift and evolving landscapes over geological time scales. Much of this evolution is accommodated by seismic processes. However, the relationship between long-term geological processes and short-term seismic cycles is challenging to unravel because of their disparate spatial and temporal scales. Here, we investigate the impact of the internal dynamics of the orogenic wedge on the cycle of Himalayan earthquakes, linking structural models with seismic cycle simulations to show how earthquake patterns may have changed over time. Balanced cross-sections with fault-bend folding at different stages of structural evolution show that frontal thrusts in the Himalayas accumulate slip at different rates across the wedge and over time, depending on the architectural layout of the thrust sheet. Along-strike variations in structural evolution along the Himalayan front may lead to lateral and down-dip segmentation of long-term slip rate, affecting the magnitude and recurrence patterns of earthquakes. Spatio-temporal earthquake patterns may shift every ~0.3-1.3 Myr as the hanging wall evolves, with implications for seismic hazards in the Nepal Himalayas.
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/btfqkiatrpgrbs-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-methylbenzaldehyde)
title: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.5281/zenodo.10679301
title: Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

description: This archive provides the data set created for the article "Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2".

The work was funded by the DFG through the priority program SPP-2370 (project id 502202153). 

The directory is divided into four main folders: Bulk, PBE, PBE+U, and Surfaces. The folder structure is split into bulk and surface calculations for each material (CuFeO2: CFO and CuBi2O4: CBO). Beyond that, the folders for the surfaces are divided further into the surfaces (100), (110), and (001) for CBO, (111), (110), (001), (100), and (012) for CFO. Within these folders, there are additional folders for each investigated surface termination. The Bulk folder stores all optimization data required to calculate the Gibbs free energy of formation for binary metal oxides. This input data was used to generate the thermodynamic stability regions for the ternary copper oxides. The folders PBE and PBE+U create the data for the bulk properties of CBO and CFO, depending on the Hubbard U parameter. The folder Surface contains data for the geometry optimizations, Bader charges, and density of states for all investigated surfaces and their terminations of CBO and CFO. The Bader charges are calculated within the "SP_vaspkit" folders and the data for the density of states is calculated within the folders "vaspkit_band_k" or "band_vaspkit".
DOI: 10.5281/zenodo.10679302
title: Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

description: This archive provides the data set created for the article "Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2".

The work was funded by the DFG through the priority program SPP-2370 (project id 502202153). 

The directory is divided into four main folders: Bulk, PBE, PBE+U, and Surfaces. The folder structure is split into bulk and surface calculations for each material (CuFeO2: CFO and CuBi2O4: CBO). Beyond that, the folders for the surfaces are divided further into the surfaces (100), (110), and (001) for CBO, (111), (110), (001), (100), and (012) for CFO. Within these folders, there are additional folders for each investigated surface termination. The Bulk folder stores all optimization data required to calculate the Gibbs free energy of formation for binary metal oxides. This input data was used to generate the thermodynamic stability regions for the ternary copper oxides. The folders PBE and PBE+U create the data for the bulk properties of CBO and CFO, depending on the Hubbard U parameter. The folder Surface contains data for the geometry optimizations, Bader charges, and density of states for all investigated surfaces and their terminations of CBO and CFO. The Bader charges are calculated within the "SP_vaspkit" folders and the data for the density of states is calculated within the folders "vaspkit_band_k" or "band_vaspkit".
DOI: 10.6084/m9.figshare.25249621
title: Supplementary Material for: How a five-day stay in the tobacco-free environment of the Stoptober House supports individuals to quit smoking: a mixed methods pilot study

description: Introduction 
The Stoptober House is part of the annual national Stoptober smoking cessation campaign in the Netherlands. During the first week of October, 48 volunteers resided in the tobacco-free Stoptober House for five days and received smoking cessation counselling. This pilot study explored how the Stoptober House may have facilitated smoking cessation among participants.
Methods 
We included 48 individuals who were selected for the Stoptober House (intervention group) and 67 individuals who were not selected (control group). Surveys were conducted at baseline, immediately after, two and eight weeks post-intervention. We compared self-reported abstinence, psychosocial mediators related to smoking cessation, and perceived active elements of the Stoptober House between the intervention and control groups using t-/chi-square tests and linear mixed model (LMM) analysis. 16 semi-structured qualitative interviews were conducted to explore participants' perspectives on the elements contributing to their success in quitting smoking.
Results 
At 8 weeks follow-up, a higher proportion of participants in the intervention group (24/48 (50%)) reported being abstinent compared to the control group (5/67 (7%); p&lt;0.001). Among participants who reported making a quit attempt, 22/38 (57.9%) in the intervention group remained abstinent compared to 4/17 (23.5%) in the control group (p=0.022).
The intervention group also exhibited higher self-efficacy to quit smoking throughout the follow-up period and higher social support immediately after the Stoptober House. No significant differences were observed in other psychosocial factors. The interviews highlighted several perceived elements of the Stoptober House that contributed to smoking cessation success, including restricted smoking opportunities, access to smoking cessation counselors, and peer support.
Conclusion 
This pilot study suggests that the Stoptober House provides support that can help people quit smoking. Further research is needed to confirm these findings and determine the cost-effectiveness of this intervention in promoting long-term abstinence among specific groups of smokers.