cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.8121619
title: ΔG-RDKit: Solvation Free Energy Database

description: We present the full database of the article "Explainable Supervised Machine Learning Model to Predict Solvation Free Energy". This is the database used for a ML model, containing a variety of solvent-solute pairs with known experimental solvation free energy Δ<em>G</em><sub>solv</sub> values. Data entries were collected from two separate databases. The FreeSolv library, with 642 experimental aqueous Δ<em>G</em><sub>solv </sub>determinations and the Solv@TUM database with 5597 entries for non-aqueous solvents. Both databases were selected given their wide-scale of solute/solvents pairs, amassing 6239 experimental values across light and heavy-atom solutes with a diverse solvent structure and with small value uncertainties. Experimental Δ<em>G</em><sub>solv</sub> values range from -14 to 4 kcal mol<sup>-1</sup> and each solute/solvent pair is represented by their chemical family, SMILES string and InChlKey. We generated 213 chemical descriptors for every solvent and solute in each entry using RDKit software, version 2022.09.4, running on top of Python 3.9. Descriptors were calculated from the “MolFromSmiles” function in “RDKIT.Chem” as descriptors with non-numerical values were removed. The descriptors encode significant chemical information and are used to present physicochemical characteristics of compounds, building a relationship between structure and Δ<em>G</em><sub>solv</sub>. Through Machine Learning regression algorithms, our models were able to make Δ<em>G</em><sub>solv</sub> predictions with high accuracy, based on the information encoded in each chemical feature.
description: {"references": ["Mobley, D. L.; Guthrie, J. P., FreeSolv: a database of experimental and calculated hydration free energies, with input files. Journal of Computer-Aided Molecular Design 2014, 28 (7), 711-720.", "Hille, C.; Ringe, S.; Deimel, M.; Kunkel, C.; Acree, W. E.; Reuter, K.; Oberhofer, H., Solv@TUM v 1.0. 2018. https://mediatum.ub.tum.de/1452571?v=1", "Landrum, G. RDKit: Open-source cheminformatics 2022_09_4 (Q3 2022) Release - January 16, 2023. http://www.rdkit.org/ (accessed January 18, 2023).", "Python Software Foundation - Python Language Reference, version 3.9.8. http://www.python.org."]}
DOI: 10.5517/ccdc.csd.cc2d6m7h
title: CCDC 2210896: Experimental Crystal Structure Determination

description: Related Article: Hulme Ríos-Guerra, Raúl Calvo-Montúfar, Jan Moncol, Ricardo Alfredo Luna-Mora|2023|J.Mol.Struct.|1291|136068|doi:10.1016/j.molstruc.2023.136068
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.cc2c0cyq
title: CCDC 2175113: Experimental Crystal Structure Determination

description: Related Article: xiang xiangsh|2023|CSD Communication|||
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.cc2dhmyh
title: CCDC 2219567: Experimental Crystal Structure Determination

description: Related Article: Chengshu Zhang, Hao Xiao, Qianwen Guan,Ting Ting Zhu, Lishan Liang, Ruiqing Li, Huang Ye, Xinyi Niu, Junhua Luo|2023|CSD Communication|||
description: Related Article: Chengshu Zhang, Hao Xiao, Qianwen Guan, Tingting Zhu, Lishan Liang, Ruiqing Li, Huang Ye, Xinyi Niu, Junhua Luo|2023|J.Mater.Chem.C|11|5116|doi:10.1039/D2TC05466C
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: 10.6084/m9.figshare.22897670
title: <em>Supplementary Table 1: Practices of identification of sex trafficking and supporting quotations</em>

description: Practices of identification of sex trafficking and supporting quotations from Social Service Providers.
DOI: 10.6084/m9.figshare.22897670.v1
title: Supplemental Table 1_Identification of domestically sex trafficked persons in social service settings in Canada: A qualitative study

description: Practices of identification of sex trafficking and representative quotations.
DOI: 10.6084/m9.figshare.22897670.v2
title: <em>Supplementary Table 1: Practices of identification of sex trafficking and supporting quotations</em>

description: Practices of identification of sex trafficking and supporting quotations from Social Service Providers.
DOI: 10.5281/zenodo.7627346
title: Replication code and data for "Comparing Measured Dietary Variation Within and Between Tropical Hunter-Gatherers Groups to the Paleo Diet™".

description: Replication code and data for the publication "Variation in Hunter-Gatherer Diets Compared to the Paleo Diet". Files include: 1) R replication code (3 files that should be run sequentially in numerical order). 2) Raw data: 1 file that is ingested by the R code. 3) GeoTiff file: 1 file of GeoTiff data on annual mean temperature from the WorldClim v. 2.1 dataset (http://www.worldclim.com/version2) that is ingested by the R code. 4) Table 1: a cleaned version of the data used in analyses that is output by the R code. 5) Supplementary data: 2 files containing seasonal and HG diet data that were not used in analyses, which are output by the R code.
DOI: 10.5281/zenodo.7627345
title: Replication code and data for "Comparing measured dietary variation within and between tropical hunter-gatherer groups to the Paleo Diet".

description: Replication code and data for the publication "Comparing measured dietary variation within and between tropical hunter-gatherer groups to the Paleo Diet" appearing in the American Journal of Clinical Nutritian. Files include: 1) R replication code (5 files that should be run sequentially in numerical order). 2) "raw_diet_data.csv": 1 file that is ingested by the R code and used for the main analyses. 3) "lipid_classes.csv" and "nutriants_by_source_raw.csv": 2 files that are ingested by the R code and used for the supplementary analyses. 4) "wc2.1_30s_bio_1.tif": 1 file of GeoTiff data on annual mean temperature from the WorldClim v. 2.1 dataset (http://www.worldclim.com/version2) that is ingested by the R code. 5) "table_1.csv": a cleaned version of the data used in analyses that is output by the R code. 6) "table_hg_diet_data.csv" and "table_seasonal_diet_data.csv": 2 files containing seasonal and HG diet data that were not used in analyses, which are output by the R code.
DOI: 10.5281/zenodo.8121384
title: Replication code and data for "Comparing measured dietary variation within and between tropical hunter-gatherer groups to the Paleo Diet".

description: Replication code and data for the publication "Comparing measured dietary variation within and between tropical hunter-gatherer groups to the Paleo Diet" appearing in the American Journal of Clinical Nutritian. Files include: 1) R replication code (5 files that should be run sequentially in numerical order). 2) "raw_diet_data.csv": 1 file that is ingested by the R code and used for the main analyses. 3) "lipid_classes.csv" and "nutriants_by_source_raw.csv": 2 files that are ingested by the R code and used for the supplementary analyses. 4) "wc2.1_30s_bio_1.tif": 1 file of GeoTiff data on annual mean temperature from the WorldClim v. 2.1 dataset (http://www.worldclim.com/version2) that is ingested by the R code. 5) "table_1.csv": a cleaned version of the data used in analyses that is output by the R code. 6) "table_hg_diet_data.csv" and "table_seasonal_diet_data.csv": 2 files containing seasonal and HG diet data that were not used in analyses, which are output by the R code.
DOI: 10.5281/zenodo.8121636
title: Natural history specimens collected and/or identified and deposited.

description: Natural history specimen data collected and/or identified by Billie Lee Turner, http://www.wikidata.org/entity/Q4468157. Claims or attributions were made on Bionomia, https://bionomia.net using specimen data from the Global Biodiversity Information Facility, https://gbif.org.
description: http://www.wikidata.org/entity/Q4468157
DOI: 10.5281/zenodo.8121559
title: Characterisation of post-scrap material from multi-stringer panels

description: Pre-scrapping material characterisation of multi-stringer panels including raw material characterisation and remelting tests of similar concentration of all raw material present in FSW and LBW demo panels. Research pertaining to Task 4.1 (WP4), Deliverable D16 (D4.3): Analysis of (post) scalable recycled sample. METHODOLOGIES: The chemical composition of all raw material and each remelt sample was analyzed using inductively coupled plasma optical emission spectroscopy (ICP-OES) equipment, Thermo Scientific Icap 7400 radial model. Test conditions: power 1250, exposure time 15 s, nebulizer gas flow 0.65 L/min, and 3 samples per measurement. An analysis sample representative of each demo panel with mass between 27 and 31 g was melted in a LIFUMAT—MET 3,3-Vac remelting unit for sample preparation for spectroscopy (LINN), under an argon protective atmosphere (5 L/min flow rate of high purity 99.999% Ar). In every remelting test, the induction furnace was kept switched on for a few additional seconds after observing the full melting of the sample in the crucible. The molten scrap sample was cast in a metallic mold, and the chemical composition of the obtained specimen was analyzed. The metal yield was calculated as the ratio between the metal extracted in the obtained solid sample di-vided by the initial weight of the sample. That means not considering the dross formed during the remelting test.
DOI: 10.5281/zenodo.8121558
title: Characterisation of post-scrap material from multi-stringer panels

description: Pre-scrapping material characterisation of multi-stringer panels including raw material characterisation and remelting tests of similar concentration of all raw material present in FSW and LBW demo panels. Research pertaining to Task 4.1 (WP4), Deliverable D16 (D4.3): Analysis of (post) scalable recycled sample. METHODOLOGIES: The chemical composition of all raw material and each remelt sample was analyzed using inductively coupled plasma optical emission spectroscopy (ICP-OES) equipment, Thermo Scientific Icap 7400 radial model. Test conditions: power 1250, exposure time 15 s, nebulizer gas flow 0.65 L/min, and 3 samples per measurement. An analysis sample representative of each demo panel with mass between 27 and 31 g was melted in a LIFUMAT—MET 3,3-Vac remelting unit for sample preparation for spectroscopy (LINN), under an argon protective atmosphere (5 L/min flow rate of high purity 99.999% Ar). In every remelting test, the induction furnace was kept switched on for a few additional seconds after observing the full melting of the sample in the crucible. The molten scrap sample was cast in a metallic mold, and the chemical composition of the obtained specimen was analyzed. The metal yield was calculated as the ratio between the metal extracted in the obtained solid sample di-vided by the initial weight of the sample. That means not considering the dross formed during the remelting test.
DOI: 10.48732/z7se-mq64
title: A first look at CRISM hyperspectral mapping mosaicked data: Results from Mawrth Vallis
DOI: 10.5517/ccdc.csd.cc2995kc
title: CCDC 2123982: Experimental Crystal Structure Determination

description: Related Article: Jianfeng Zheng, Jingzhi Bi, Lan Ma, Lvli Chen, Luhao Tang, Dong Xiong, Yin Tian|2023|Chem.Commun.|59|8572|doi:10.1039/D3CC02193A
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.cc2c8ywh
title: CCDC 2183357: Experimental Crystal Structure Determination

description: Related Article: Jianfeng Zheng, Jingzhi Bi, Lan Ma, Lvli Chen, Luhao Tang, Dong Xiong, Yin Tian|2023|Chem.Commun.|59|8572|doi:10.1039/D3CC02193A
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.cc2dlpj7
title: CCDC 2222499: Experimental Crystal Structure Determination

description: Related Article: Dietrich Püschel, Julia Wiefermann, Simon Hédé, Tobias Heinen, Leo Pfeifer, Oliver Weingart, Markus Suta, Thomas J. J. Müller, Christoph Janiak|2023|J.Mater.Chem.C|11|8982|doi:10.1039/D3TC01228J
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.cc2dlpk8
title: CCDC 2222500: Experimental Crystal Structure Determination

description: Related Article: Dietrich Püschel, Julia Wiefermann, Simon Hédé, Tobias Heinen, Leo Pfeifer, Oliver Weingart, Markus Suta, Thomas J. J. Müller, Christoph Janiak|2023|J.Mater.Chem.C|11|8982|doi:10.1039/D3TC01228J
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.cc2f4lkr
title: CCDC 2238744: Experimental Crystal Structure Determination

description: Related Article: Dietrich Püschel, Julia Wiefermann, Simon Hédé, Tobias Heinen, Leo Pfeifer, Oliver Weingart, Markus Suta, Thomas J. J. Müller, Christoph Janiak|2023|J.Mater.Chem.C|11|8982|doi:10.1039/D3TC01228J
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.cc2dhblv
title: CCDC 2219277: Experimental Crystal Structure Determination

description: Related Article: Gele Teri, Qiang-Qiang Jia, Qing-Feng Luo, Hao-Fei Ni, Da-Wei Fu, Qiang Guo|2023|J.Mater.Chem.C|11|8903|doi:10.1039/D3TC01087B
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.cc2fff7k
title: CCDC 2247228: Experimental Crystal Structure Determination

description: Related Article: M. Elsayed Moussa, E.-M. Rummel, G. Balázs, C. Riesinger, A. Noor, R. Kempe, M. Scheer|2023|Chem.Commun.|59|8588|doi:10.1039/D3CC01358H
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.cc2dhbjs
title: CCDC 2219275: Experimental Crystal Structure Determination

description: Related Article: Gele Teri, Qiang-Qiang Jia, Qing-Feng Luo, Hao-Fei Ni, Da-Wei Fu, Qiang Guo|2023|J.Mater.Chem.C|11|8903|doi:10.1039/D3TC01087B
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.cc2fff8l
title: CCDC 2247229: Experimental Crystal Structure Determination

description: Related Article: M. Elsayed Moussa, E.-M. Rummel, G. Balázs, C. Riesinger, A. Noor, R. Kempe, M. Scheer|2023|Chem.Commun.|59|8588|doi:10.1039/D3CC01358H
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.cc2fhd8m
title: CCDC 2249120: Experimental Crystal Structure Determination

description: Related Article: Kajal Balayan, Himanshu Sharma, Kumar Vanka, Sapna Ravindranathan, Rajesh G. Gonnade, Sakya S. Sen|2023|Chem.Commun.|59|8540|doi:10.1039/D3CC02063K
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.cc2dhbkt
title: CCDC 2219276: Experimental Crystal Structure Determination

description: Related Article: Gele Teri, Qiang-Qiang Jia, Qing-Feng Luo, Hao-Fei Ni, Da-Wei Fu, Qiang Guo|2023|J.Mater.Chem.C|11|8903|doi:10.1039/D3TC01087B
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.cc2dl6bk
title: CCDC 2222028: Experimental Crystal Structure Determination

description: Related Article: Huizhi Gao, Zhuoya Lu, Xingxing Zhao, Ke Zhang, Xudong Zhu, Rixin Cheng, Shi-Li Li, Zhikai Qi, Xian-Ming Zhang|2023|J.Mater.Chem.C|11|9023|doi:10.1039/D3TC01436C
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.cc2fhdfs
title: CCDC 2249125: Experimental Crystal Structure Determination

description: Related Article: Kajal Balayan, Himanshu Sharma, Kumar Vanka, Sapna Ravindranathan, Rajesh G. Gonnade, Sakya S. Sen|2023|Chem.Commun.|59|8540|doi:10.1039/D3CC02063K
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.cc2fhdjw
title: CCDC 2249128: Experimental Crystal Structure Determination

description: Related Article: Kajal Balayan, Himanshu Sharma, Kumar Vanka, Sapna Ravindranathan, Rajesh G. Gonnade, Sakya S. Sen|2023|Chem.Commun.|59|8540|doi:10.1039/D3CC02063K
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: 10.6084/m9.figshare.23636298
title: Supplementary tables and Figures for <strong>Single Cell Analysis of Human Thyroid Reveals the Transcriptional Signatures of Aging</strong> (<em>Endocrinology</em>, Volume 164, Issue 4, April 2023, bqad029, https://doi.org/10.1210/endocr/bqad029 )

description: This data is supportive data for <strong>Single Cell Analysis of Human Thyroid Reveals the Transcriptional Signatures of Aging</strong> (<em>Endocrinology</em>, Volume 164, Issue 4, April 2023, bqad029, https://doi.org/10.1210/endocr/bqad029 )
DOI: 10.5066/p9tigbuu
title: Paranannizziopsis spp. associated with skin lesions in wild snakes in North America and development of a real-time PCR assay for rapid detection of the fungus in clinical samples

description: The emergence of ophidiomycosis (or snake fungal disease) in snakes has prompted increased awareness of the potential impacts of fungal infections on wild reptile populations. Yet, aside from Ophidiomyces ophidiicola, little is known about other mycoses affecting wild reptiles. The closely related genus Paranannizziopsis has been associated with dermatomycosis in snakes and tuataras in captive collections and P. australasiensis was recently identified as the cause of skin infections in non-native wild panther chameleons (Furcifer pardalis) in Florida, USA. Here we describe five cases of Paranannizziopsis spp. associated with skin lesions in wild snakes in North America and one additional case from a captive snake from Connecticut, USA. In addition to demonstrating that wild Nearctic snakes can serve as a host for these fungi, we also provide evidence that the genus Paranannizziopsis is widespread in wild snakes, with cases being identified in Louisiana (USA), Minnesota (USA), Virginia (USA), and British Columbia (Canada). Phylogenetic analyses conducted on multiple loci of the fungal strains we isolated identified P. australasiensis in Louisiana and Virginia; the remaining strains from Minnesota and British Columbia did not cluster with any of the described species of Paranannizziopsis, although the strains from British Columbia appear to represent a single lineage. Finally, we designed a pan-Paranannizziopsis real-time PCR assay targeting the internal transcribed spacer region 2. This assay successfully detected DNA of all described species of Paranannizziopsis and the two potentially novel taxa isolated in this study and did not cross-react with closely related fungi or other fungi commonly found on the skin of snakes. The assay was 100% sensitive and specific when screening clinical (skin tissue or skin swab) samples, although full determination of the assay?s performance will require additional follow up due to the small number of clinical samples (n=14 from 11 snakes) available for testing in our study. Nonetheless, the PCR assay will provide an important tool in further investigating the prevalence, distribution, and host range of Paranannizziopsis spp. and facilitate more rapid diagnosis of Paranannizziopsis spp. infections which are otherwise difficult to differentiate from other dermatomycoses.