cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.2600809
title: Instances of the Truck-Drone-ATV Routing Problem

description: This dataset contains the test instances of the Tuck-Drone-ATV Routing Problem as described in our Article "A Genetic Algorithm for Solving the Truck-Drone-ATV Routing Problem" written for the 6th World Congress on Global Optimization (WCGO 2019).
DOI: 10.5281/zenodo.2605340
title: SN2 reactions

description: This dataset probes chemical reactions of methyl halides with halide anions, i.e. <br>
X- + CH3Y -&gt; CH3X +  Y-, and contains structures for all possible combinations of <br>
X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller <br>
molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or <br>
CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, <br>
the dataset provides reference energies, forces, and dipole moments for 452709 structures <br>
calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1 <br>
code [5,6]. 

For more details, see https://arxiv.org/abs/1902.08408.

[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).<br>
[2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).<br>
[3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).<br>
[4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).<br>
[5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).<br>
[6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).
DOI: 10.5281/zenodo.2605341
title: SN2 reactions

description: This dataset probes chemical reactions of methyl halides with halide anions, i.e. <br>
X- + CH3Y -&gt; CH3X +  Y-, and contains structures for all possible combinations of <br>
X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller <br>
molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or <br>
CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, <br>
the dataset provides reference energies, forces, and dipole moments for 452709 structures <br>
calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1 <br>
code [5,6]. 

For more details, see https://arxiv.org/abs/1902.08408.

[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).<br>
[2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).<br>
[3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).<br>
[4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).<br>
[5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).<br>
[6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).
DOI: 10.17632/wd33xtpr8v.1
title: Data for: Size, effective density, morphology, and nano-structure of soot particles generated from buoyant turbulent diffusion flames

description: The 'particle size distribution.xlsx' file summarizes the size distribution of soot particles from laboratory-scale flares simulated by turbulent diffusion flames. The 'effective density.xlsx' file summarizes the effective density of soot particles from laboratory-scale flares simulated by turbulent diffusion flames.
DOI: 10.25345/c5fh0q
title: MassIVE MSV000083630 - An integrated strategy for high-sensitive and multi-level glycoproteome analysis from low micrograms of protein samples
title: Glycosylation, as a biologically important protein post-translational modification, often alters on both glycosites and glycans, simultaneously. However, most of current approaches focused on biased profiling of either glycosites or glycans, and limited by time-consuming process and milligrams of starting protein material. We describe here a simple and integrated spintip-based glycoproteomics technology (termed Glyco-SISPROT) for achieving a comprehensive view of glycoproteome with shorter sample processing time and low microgram starting material. By carefully integrating and optimizing SCX, C18 and Concanavalin A (Con A) packing material and their combination in spintip format, both predigested peptides and protein lysates could be processed by Glyco-SISPROT with high efficiency. More importantly, deglycopeptide, intact glycopeptide and glycans released by multiple glycosidases could be readily collected from the same Glyco-SISPROT workflow for LC-MS analysis. In total, above 1850 glycosites in ~1770 unique deglycopeptides were characterized from mouse liver by using either 100 microgram of predigested peptides or directly using 100 microgram of protein lysates, in which about 30 percentage of glycosites were released by both PNGase F and Endos. To the best of our knowledge, this approach should be one of the most comprehensive glycoproteomic approaches by using limited protein starting material. One significant benefit of Glyco-SISPROT is that whole processing time is dramatically reduced from a few days to less than 6 hours with good reproducibility when protein lysates were directly processed by Glyco-SISPROT. We expect that this method will be suitable for multi-level glycoproteome analysis of rare biological samples with high sensitivity.
DOI: 10.5281/zenodo.2605127
title: Supplementary information for D4.6 CEMCAP comparative techno-economic analysis of CO2 capture in cement plants

description: Supplementary information for D4.6 CEMCAP comparative techno-economic analysis of CO2 capture in cement plants
description: This work was supported by the Swiss State Secretariat for Education, Research and Innovation (SERI)
under contract number 15.0160
DOI: 10.5281/zenodo.2605128
title: Supplementary information for D4.6 CEMCAP comparative techno-economic analysis of CO2 capture in cement plants

description: Supplementary information for D4.6 CEMCAP comparative techno-economic analysis of CO2 capture in cement plants
description: This work was supported by the Swiss State Secretariat for Education, Research and Innovation (SERI)
under contract number 15.0160
DOI: 10.5281/zenodo.2605359
title: Molecular Dynamics Simulation of Aluminium Binding to Amyloid-beta and its Effect on Peptide Structure

description: MD frames and highest populated clusters, in PDB format
DOI: 10.5281/zenodo.2605360
title: Molecular Dynamics Simulation of Aluminium Binding to Amyloid-beta and its Effect on Peptide Structure

description: MD frames and highest populated clusters, in PDB format
DOI: 10.5281/zenodo.2605545
title: 200 ns simulation of a DMPC bilayer using Gromos 53A6 + Berger lipids

description: <strong>MD simulation of a DMPC bilayer: 200 ns </strong>


	Gromos 53A6 force field and Berger lipids (lipid.itp)
	128 DMPC lipids and 3655 SPC waters. Total number of atoms: 16853.
	This simulation: 200 ns. The systems was equilibrated for 52 ns before this run.
	Simulation details:
	
		Temperature: 323 K
		Times step: 2 fs
		V-rescale thermostat, Parrinello-Rahman barostat, P-LINCS for constraints
		The run was done using a laptop with GTX980M. Performance: ~105ns/day
	
	
	Area per lipid and thickness (P-P distance) are provided.
DOI: 10.5281/zenodo.2605546
title: 200 ns simulation of a DMPC bilayer using Gromos 53A6 + Berger lipids

description: <strong>MD simulation of a DMPC bilayer: 200 ns </strong>


	Gromos 53A6 force field and Berger lipids (lipid.itp)
	128 DMPC lipids and 3655 SPC waters. Total number of atoms: 16853.
	This simulation: 200 ns. The systems was equilibrated for 52 ns before this run.
	Simulation details:
	
		Temperature: 323 K
		Times step: 2 fs
		V-rescale thermostat, Parrinello-Rahman barostat, P-LINCS for constraints
		The run was done using a laptop with GTX980M. Performance: ~105ns/day
	
	
	Area per lipid and thickness (P-P distance) are provided.
DOI: 10.5517/ccdc.csd.cc20vc4d
title: CCDC 1872373: Experimental Crystal Structure Determination

description: Related Article: Xiao-Yun Li, Wei-Ting Hu, Qiu-Ju Xiong, Si-Min Ye, Yan-Min Huang, Qi-Xiang Guo|2019|Adv.Synth.Catal.|361|1803|doi:10.1002/adsc.201801705
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.cc20vc5f
title: CCDC 1872374: Experimental Crystal Structure Determination

description: Related Article: Xiao-Yun Li, Wei-Ting Hu, Qiu-Ju Xiong, Si-Min Ye, Yan-Min Huang, Qi-Xiang Guo|2019|Adv.Synth.Catal.|361|1803|doi:10.1002/adsc.201801705
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/uwrwlwrxclceal-islyrvaysa-n/1hnmr
title: 1H NMR (, InChI=1S/C16H10N2/c1-3-13-5-9-15(10-6-13)17-18-16-11-7-14(4-2)8-12-16/h1-2,5-12H/b18-17+)

description: dataset for 1H NMR
      
      1H NMR (300 MHz, CDCl3, ppm) δ = 7.89 (d, J = 8.5 Hz, 4H, 4 × CHAr), 7.64 (d, J = 8.5 Hz, 4H, 4 × CHAr), 3.24 (s, 2H, 2 × CH). Purity: 90%
DOI: 10.5063/f10000cc
title: Commercial Fisheries Entry Commision CFEC Public Permit Holders by Community of Residence 1975-2016

description: The Commercial Fisheries Entry Commision (CFEC) is an independent, autonomous agency of the State of Alaska which regulates entry into Alaska's commercial fisheries. The CFEC is committed to promoting conservation and sustained-yield management of Alaska's unique fishery resources and boosting economic stability among fishermen and their dependents. To ensure effective management of commercial fisheries, all vessels used for commercial fishing or related activities must be licensed by the CFEC. This includes fishing vessels, tenders, packers, processors, transporter vessels, and seine skiffs. The CFEC is responsible for leasing all commercial fishing permits including permits for limited-entry fisheries. Limited-entry fisheries include all state salmon fisheries, most herring fisheries, and various other fisheries. This dataset represents the number of permits that were renewed, specifically, permit holders by community of residence. This includes all permits, limited entry and interim. This only includes Alaska Communities. So all the Non Residents that renewed their permit with an out-of-state address are not included.. The source of this permit information is various forms collected by CFEC including permit application, transfer requests, and address change forms.
DOI: 10.5281/zenodo.2605351
title: JeSemE models for lexical semantic change

description: Models for diachronic lexical semantics used by the Jena Semantic Explorer (JeSemE) web site described in our COLING 2018 paper "JeSemE: A Website for Exploring Diachronic Changes in Word Meaning and Emotion".

Also described and applied in Johannes Hellrich's Ph.D. thesis "Word Embeddings: Reliability & Semantic Change" who was funded by the Deutsche Forschungsgemeinschaft (DFG) within the graduate school "The Romantic Model" (GRK 2041/1).

One ZIP file per corpus, each containing several CSV files:


	CHI.csv with χ<sup>2 </sup>word association values (structure: word-id, word-id, time, value)
	EMBEDDING.csv with SVD-PPMI word embeddings (aligned; structure: word-id, time, values)
	EMOTION.csv with VAD word emotion values (structure: word-id, time, values)
	FREQUENCY.csv with relative word frequency values (structure: word-id, time, value)
	PPMI.csv with PPMI<sup> </sup>word association values (structure: word-id, word-id, time, value)
	SIMILARITY.csv with word embedding derived word similarity values (structure: word-id, word-id, time, value)
	WORDIDS.csv mapping words to their corpus specific IDs


Corpora are:


	
	coha: Corpus of Historical American English
	
	
	dta: Deutsches Textarchiv 'German Text Archive'
	
	
	google_fiction: Google Books N-Gram corpus, English fiction subcorpus
	
	
	google_german: Google Books N-Gram corpus, German subcorpus
	
	
	rsc: Royal Society Corpus
DOI: 10.5281/zenodo.2605352
title: JeSemE models for lexical semantic change

description: Models for diachronic lexical semantics used by the Jena Semantic Explorer (JeSemE) web site described in our COLING 2018 paper "JeSemE: A Website for Exploring Diachronic Changes in Word Meaning and Emotion".

Also described and applied in Johannes Hellrich's Ph.D. thesis "Word Embeddings: Reliability & Semantic Change" who was funded by the Deutsche Forschungsgemeinschaft (DFG) within the graduate school "The Romantic Model" (GRK 2041/1).

One ZIP file per corpus, each containing several CSV files:


	CHI.csv with χ<sup>2 </sup>word association values (structure: word-id, word-id, time, value)
	EMBEDDING.csv with SVD-PPMI word embeddings (aligned; structure: word-id, time, values)
	EMOTION.csv with VAD word emotion values (structure: word-id, time, values)
	FREQUENCY.csv with relative word frequency values (structure: word-id, time, value)
	PPMI.csv with PPMI<sup> </sup>word association values (structure: word-id, word-id, time, value)
	SIMILARITY.csv with word embedding derived word similarity values (structure: word-id, word-id, time, value)
	WORDIDS.csv mapping words to their corpus specific IDs


Corpora are:


	
	coha: Corpus of Historical American English
	
	
	dta: Deutsches Textarchiv 'German Text Archive'
	
	
	google_fiction: Google Books N-Gram corpus, English fiction subcorpus
	
	
	google_german: Google Books N-Gram corpus, German subcorpus
	
	
	rsc: Royal Society Corpus
DOI: 10.14272/uwrwlwrxclceal-islyrvaysa-n.1
title: C16H10N2
title: InChI=1S/C16H10N2/c1-3-13-5-9-15(10-6-13)17-18-16-11-7-14(4-2)8-12-16/h1-2,5-12H/b18-17+

description: This dataset contains experimental data from a sample (InChI=1S/C16H10N2/c1-3-13-5-9-15(10-6-13)17-18-16-11-7-14(4-2)8-12-16/h1-2,5-12H/b18-17+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      Mass
      
      IR
DOI: 10.5517/ccdc.csd.cc21g1rb
title: CCDC 1890341: Experimental Crystal Structure Determination

description: Related Article: Tomasz Uchacz, Paweł Szlachcic, Andrzej Danel, Mercedes Kukułka, Monika Srebro-Hooper, Grzegorz Stopa, Katarzyna Stadnicka|2019|Dyes Pigm.|166|490|doi:10.1016/j.dyepig.2019.03.031
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.cc21mc24
title: CCDC 1895435: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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.cc21mc35
title: CCDC 1895436: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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.cc21mc46
title: CCDC 1895437: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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: 10.5061/dryad.26hb35q/1
title: Occurrence localities and morphological traits of Vesubia jugorum

description: Vesubia_Occurrence_records: occurrence localities used to generate the SDM. Vesubia_Measure_morphological_traits: morphological measures of females, males and juveniles of Vesubia jugorum. Vesubia_Measure_cocoons: cocoon size of females of Vesubia jugorum captured in the field
DOI: 10.5063/f1v69gvp
title: Characterization of permit transfers between salmon permit holders in Alaska

description: The Commercial Fisheries Entry Commision (CFEC) is an independent, autonomous agency of the State of Alaska which regulates entry into Alaska's commercial fisheries. The CFEC is committed to promoting conservation and sustained-yield management of Alaska's unique fishery resources and boosting economic stability among fishermen and their dependents. To ensure effective management of commercial fisheries, all vessels used for commercial fishing or related activities must be licensed by the CFEC. This includes fishing vessels, tenders, packers, processors, transporter vessels, and seine skiffs. The CFEC is responsible for leasing all commercial fishing permits including permits for limited-entry fisheries. Limited-entry fisheries include all state salmon fisheries, most herring fisheries, and various other fisheries. Here, permit transfers data is presented by community of residence of the permit holder for salmon permit holders in Alaska. The transfersByCommunity.csv file shows the number of transfers that occurred by community by hear. The transfersRelationshipByCommunity.csv table shows the type of transfer (sale, gift, trade, other) and the relationship between the interacting parties (friend/partner, immediate family, or other relative).
DOI: 10.5517/ccdc.csd.cc1pjkf6
title: CCDC 1565048: Experimental Crystal Structure Determination

description: Related Article: Lucie Melounková, Aneta Machálková, Radim Havelek, Jan Honzíček, Martina Řezáčová, Ivana Císařová, Eva Peterová, Jaromír Vinklárek|2019|J.Inorg.Biochem.|195|182|doi:10.1016/j.jinorgbio.2019.03.015
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.cc21mc57
title: CCDC 1895438: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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.cc21mc68
title: CCDC 1895439: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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.cc21mc79
title: CCDC 1895440: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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.cc21mc8b
title: CCDC 1895441: Experimental Crystal Structure Determination

description: Related Article: Kerstin Hoffmann, Manuel Guentner, Peter Mayer, Henry Dube|2019|Org.Chem.Front.|6|1244|doi:10.1039/C9QO00202B
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: 10.17632/svc4h3wbnc.1
title: Data for: Paleoenvironmental signature of the Selandian-Thanetian Transition Event (STTE) and Early Late Paleocene Event (ELPE) in the Contessa Road Section (western Neo-Tethys)
DOI: 10.5063/f1kp80fg
title: Alaska Board of Fisheries Members and Regions

description: The following is a table listing all of the people who served on the Alaska Board of Fisheries Members from 1975-2017. The Board consists of seven members serving three-year terms and its main role is to conserve and develop the fishery resources of the state. Members are appointed by the governor, and then then must be approved by the legislature. The board provides a local forum for regional opinions on fish and game issues, facilitates resource allocation, and makes regulatory changes. The original source of these data is the Alaska Department of Fish and Game. Original data were extracted from here http://www.adfg.alaska.gov/index.cfm?adfg=fisheriesboard.past_members. This data was modified by reformatting the columns slightly, including the addition of columns to specify whether or not the member served as the board chair, whether the member is male or female, what region their community is located in, and whether that community is rural or urban. The rural/urban distinction is based on the definition used by the Federal Subsistence Board to determine the subsistence priority. The male/female distinction was inferred from the name of the Board of Fisheries member.
DOI: 10.5063/f1qf8r4c
title: Alaska Sport Fishing Licenses, 1993-2016

description: This dataset contains information about sport fishing licenses issued by the Alaska Department of Fish and Game from 1993-2016. A sport fishing license is mandatory for any resident over the age of 18 or nonresident over the age of 16 participating in sport or personal fishing activities in fresh or marine waters. Licenses are valid from the date of purchase through December 31st of the year of purchase. Data is collected via the application process and includes: license year, type code, license number, city, state, zip code, country, sex, citizenship, vendor number, class code, and issue date. This package includes the combined, reformatted data file (SportFishingLicense_Data.csv); the original data as csv files (1993.csv-2016.csv); and the reformatting script (SportFishingLicenses_DataReformat_Script.R).