cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.8140858
title: RDB7-Rad

description: Atom-mapped SMILES, barrier heights, reaction energies, and Reaction Mechanism Generator (RMG) reaction template for 1143 radical reactions are listed in the comma separated value files <em><strong>wb97xd3_rad.csv</strong></em> and <em><strong>ccsdtf12_rad.csv</strong></em>. These data can be used to augment the previously published RDB7 dataset. Q-Chem output files for the geometry optimizations and harmonic vibrational analysis are provided at the ωB97X-D3/def2-TZVP level of theory and stored in <em><strong>wb97xd3_rad.tar.gz</strong></em>. All output files for the reactant and transition state, as well as many output files for the products, directly come from Grambow's repository at 10.5281/zenodo.3731554 and are provided here simply for convenience. However, similar to Spiekermann's 10.5281/zenodo.6618262, new DFT calculations for some of the products are included here. Since all reactions with multiple products from Grambow's 10.5281/zenodo.3731554 contained one Van Der Waals complex, this repository separates the product complexes into individual product geometries and recalculates the geometry optimization and vibrational frequency at ωB97X-D3/def2-TZVP. The numbering of reaction indices matches that from Grambow's repository to facilitate easy comparison. Molpro output files from the single-point energy calculations are provided at the CCSD(T)-F12/cc-pVDZ-F12 level of theory for each species optimized using ωB97X-D3/def2-TZVP. These results are stored in <em><strong>ccsdtf12_rad.tar.gz</strong></em>. The single-point energies are also calculated using UCCSD(T)-F12/cc-pVDZ-F12 for two reactions and are stored in <em><strong>uccsdtf12.zip</strong></em>. This subset is only used for a brief validation comparison.
DOI: 10.5281/zenodo.8199849
title: RDB7-Rad

description: Atom-mapped SMILES, barrier heights, reaction energies, and Reaction Mechanism Generator (RMG) reaction template for 1143 radical reactions are listed in the comma separated value files <em><strong>wb97xd3_rad.csv</strong></em> and <em><strong>ccsdtf12_rad.csv</strong></em>. These data can be used to augment the previously published RDB7 dataset. Q-Chem output files for the geometry optimizations and harmonic vibrational analysis are provided at the ωB97X-D3/def2-TZVP level of theory and stored in <em><strong>wb97xd3_rad.tar.gz</strong></em>. All output files for the reactant and transition state, as well as many output files for the products, directly come from Grambow's repository at 10.5281/zenodo.3731554 and are provided here simply for convenience. However, similar to Spiekermann's 10.5281/zenodo.6618262, new DFT calculations for some of the products are included here. Since all reactions with multiple products from Grambow's 10.5281/zenodo.3731554 contained one Van Der Waals complex, this repository separates the product complexes into individual product geometries and recalculates the geometry optimization and vibrational frequency at ωB97X-D3/def2-TZVP. The numbering of reaction indices matches that from Grambow's repository to facilitate easy comparison. Molpro output files from the single-point energy calculations are provided at the CCSD(T)-F12/cc-pVDZ-F12 level of theory for each species optimized using ωB97X-D3/def2-TZVP. These results are stored in <em><strong>ccsdtf12_rad.tar.gz</strong></em>. The single-point energies are also calculated using UCCSD(T)-F12/cc-pVDZ-F12 for two reactions and are stored in <em><strong>uccsdtf12.zip</strong></em>. This subset is only used for a brief validation comparison.
description: Added InChI strings
DOI: 10.5281/zenodo.8140857
title: RDB7-Rad

description: Atom-mapped SMILES, barrier heights, reaction energies, and Reaction Mechanism Generator (RMG) reaction template for 1143 radical reactions are listed in the comma separated value files <em><strong>wb97xd3_rad.csv</strong></em> and <em><strong>ccsdtf12_rad.csv</strong></em>. These data can be used to augment the previously published RDB7 dataset. Q-Chem output files for the geometry optimizations and harmonic vibrational analysis are provided at the ωB97X-D3/def2-TZVP level of theory and stored in <em><strong>wb97xd3_rad.tar.gz</strong></em>. All output files for the reactant and transition state, as well as many output files for the products, directly come from Grambow's repository at 10.5281/zenodo.3731554 and are provided here simply for convenience. However, similar to Spiekermann's 10.5281/zenodo.6618262, new DFT calculations for some of the products are included here. Since all reactions with multiple products from Grambow's 10.5281/zenodo.3731554 contained one Van Der Waals complex, this repository separates the product complexes into individual product geometries and recalculates the geometry optimization and vibrational frequency at ωB97X-D3/def2-TZVP. The numbering of reaction indices matches that from Grambow's repository to facilitate easy comparison. Molpro output files from the single-point energy calculations are provided at the CCSD(T)-F12/cc-pVDZ-F12 level of theory for each species optimized using ωB97X-D3/def2-TZVP. These results are stored in <em><strong>ccsdtf12_rad.tar.gz</strong></em>. The single-point energies are also calculated using UCCSD(T)-F12/cc-pVDZ-F12 for two reactions and are stored in <em><strong>uccsdtf12.zip</strong></em>. This subset is only used for a brief validation comparison.
description: Added InChI strings
DOI: 10.13012/b2idb-3927212_v1
title: NanoSIMS depth profiling data of an MDCK cell

description: This dataset consists of the secondary ion mass spectrometry (SIMS) depth profiling data that was collected with a Cameca NanoSIMS 50 instrument from a 10 micron by 10 micron region on a Madin-Darby canine kidney (MDCK) cell that had been metabolically labeled so most of its sphingolipids and cholesterol contained the rare nitrogen-15 oxygen-18 isotopes, respectively.
DOI: 10.5517/ccdc.csd.cc2c34yl
title: CCDC 2177779: Experimental Crystal Structure Determination

description: Related Article: Ganesh Kumar, Monish Arbaz Ansari, Maya Shankar Singh|2023|Tetrahedron|142|133542|doi:10.1016/j.tet.2023.133542
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.cc2c6ts6
title: CCDC 2181308: Experimental Crystal Structure Determination

description: Related Article: Hai-Peng Kang, Han-Chen Zhou, Xiong Tang, Chang Liu, Yong-Hua Li, Hao-Zhe Zhang, Jian Su, Marilena Ferbinteanu, Hua-Yu Wu, Shi Wang|2023|CrystEngComm|25|4231|doi:10.1039/D3CE00598D
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: 10.13012/b2idb-9585947_v1
title: Data for: Food flows between counties in the Unites States from 2007 to 2017

description: This dataset provides estimates of agricultural and food commodity flows [kg] between all county pairs within the United States for the years 2007, 2012, and 2017. The database provides 206.3 million data points, since pairwise information is provided between 3134 counties, for 7 commodity categories, and 3 time periods. The commodity categories correspond to the Standardized Classification of Transported Goods and are: - SCTG 1: Iive animals and fish - SCTG 2: cereal grains - SCTG 3: agricultural products (except for animal feed, cereal grains, and forage products) - SCTG 4: animal feed, eggs, honey, and other products of animal origin - SCTG 5: meat, poultry, fish, seafood, and their preparations - SCTG 6: milled grain products and preparations, and bakery products - SCTG 7: other prepared foodstuffs, fats and oils For additional information, please see the related paper by Karakoc et al. (2022) in Environmental Research Letters.
DOI: 10.5517/ccdc.csd.cc2cl9w5
title: CCDC 2192347: Experimental Crystal Structure Determination

description: Related Article: Krishan Kumar, Anirban Karmakar, Feng-Rong Chen, Jwo-Huei Jou, Subrata Ghosh, Subrata Banik, Sunil Kumar|2023|Phys.Chem.Chem.Phys.(PCCP)|25|19648|doi:10.1039/D3CP01726E
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.cc2d3dzx
title: CCDC 2207819: Experimental Crystal Structure Determination

description: Related Article: Kevin George, Sathananthan Kannadasan|2023|Tetrahedron|142|133544|doi:10.1016/j.tet.2023.133544
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.cc2fdfs2
title: CCDC 2246284: Experimental Crystal Structure Determination

description: Related Article: Kevin George, Sathananthan Kannadasan|2023|Tetrahedron|142|133544|doi:10.1016/j.tet.2023.133544
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.cc2fr57m
title: CCDC 2256590: Experimental Crystal Structure Determination

description: Related Article: Jiani Li, Jing Feng, Tao Chen, Ze-Feng Xu, Chuan-Ying Li|2023|Org.Biomol.Chem.|21|5935|doi:10.1039/D3OB00843F
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.cc2fm86k
title: CCDC 2252838: Experimental Crystal Structure Determination

description: Related Article: Kevin George, Sathananthan Kannadasan|2023|Tetrahedron|142|133544|doi:10.1016/j.tet.2023.133544
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.cc27zt57
title: CCDC 2085189: Experimental Crystal Structure Determination

description: Related Article: M. K. Gond, Nilesh Rai, Brijesh Chandra, Vibhav Gautam, Somenath Garai, R. J. Butcher, M. K. Bharty|2023|Dalton Trans.|52|10213|doi:10.1039/D3DT01388J
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: 10.5281/zenodo.8199850
title: Replication Package: An Expert Survey on the Use of Informal Models in the Automotive Industry

description: This repository contains the replication package for the paper <em>An Expert Survey on the Use of Informal Models in the Automotive Industry</em> by Dominik Fuchß, Thomas Kühn, Jérôme Pfeiffer, Andreas Wortmann, and Anne Koziolek. The paper has been accepted at the TwinArch 2023: The 2nd International Workshop on Digital Twin Architecture co-located with ECSA 2023.
DOI: 10.5281/zenodo.8199851
title: Replication Package: An Expert Survey on the Use of Informal Models in the Automotive Industry

description: This repository contains the replication package for the paper <em>An Expert Survey on the Use of Informal Models in the Automotive Industry</em> by Dominik Fuchß, Thomas Kühn, Jérôme Pfeiffer, Andreas Wortmann, and Anne Koziolek. The paper has been accepted at the TwinArch 2023: The 2nd International Workshop on Digital Twin Architecture co-located with ECSA 2023.
DOI: 10.6084/m9.figshare.23808099
title: Appendices The Problem of “Other Annals” Embedded in Zuozhuan - HCT17

description: The Zuozhuan is filled with events that are dated, many to a specific day. In this chapter, I discuss the nature, distribution, and possible origins of these dated events, and consider the implications such events might have for future study of this complex and controversial text. These supplementary materials consist of Appendix I-V, tables and charts to the chapter.
DOI: 10.6084/m9.figshare.23808099.v1
title: Appendices The Problem of “Other Annals” Embedded in Zuozhuan - HTC17

description: The Zuozhuan is filled with events that are dated, many to a specific day. In this chapter, I discuss the nature, distribution, and possible origins of these dated events, and consider the implications such events might have for future study of this complex and controversial text. These supplementary materials consist of Appendix I-V, tables and charts to the chapter.
DOI: 10.6084/m9.figshare.23808099.v2
title: Appendices The Problem of “Other Annals” Embedded in Zuozhuan - HCT17

description: The Zuozhuan is filled with events that are dated, many to a specific day. In this chapter, I discuss the nature, distribution, and possible origins of these dated events, and consider the implications such events might have for future study of this complex and controversial text. These supplementary materials consist of Appendix I-V, tables and charts to the chapter.
DOI: 10.6084/m9.figshare.23632395.v7
title: Data from Xiao et al.xlsx

description: Data from Xiao et al. submitted to JGR-Biogeosciences
DOI: 10.5281/zenodo.7984853
title: SuperDARN meteor winds product (1993 - 2023)

description: SuperDARN meteor wind data covering 1993 - 2023. These observations represent an average over approximately 80 - 120 km. X - radar boresight, Y - perpendicular (right, viewed from above). Supported by NSF #1934973 Collaborative Research: Super Dual Auroral Radar Network (SuperDARN) Operations, Research and Community Support. SuperDARN is an international collaboration operating ~35 high frequency (HF) radars deployed in the northern and southern hemispheres to measure ionospheric plasma circulation. Each partner institution secures funding and manages operations for their own facilities. The continued availability of SuperDARN data depends on the proper acknowledgment of data by its users. Guidelines for data acknowledgment are as follows: When data from an individual radar or radars are used, users must contact the principal investigator(s) of those radar(s) to obtain the appropriate acknowledgement information and to offer collaboration, where appropriate. Contact superdarn at jhuapl dot edu for information about this collection. For all usage of SuperDARN data, users are asked to include the following standard acknowledgment text: “The authors acknowledge the use of SuperDARN data. SuperDARN is a collection of radars funded by national scientific funding agencies of Australia, Canada, China, France, Italy, Japan, Norway, South Africa, United Kingdom and the United States of America.” While SuperDARN has an open data use policy, i.e., prior permission to access and analyse the data is not required, the data user is strongly encouraged to establish early contact with any Principal Investigator whose data are involved in the project to discuss the intended usage and collaboration. Data can be subject to limitations that are not immediately evident to users. In addition, some data are embargoed for use by designated Principal Investigators for a period of one year. SuperDARN and the organizations that contributed data must be acknowledged in all reports and publications that use SuperDARN data. The SuperDARN Executive Council must be notified before data are redistributed through another database. The data are not to be used for commercial purposes. If you have any questions about appropriate use of these data, contact any SuperDARN Principal Investigator.
DOI: 10.5281/zenodo.8193784
title: SuperDARN meteor winds product (1993 - 2023)

description: SuperDARN meteor wind data covering 1993 - 2023. These observations represent an average over approximately 80 - 120 km. X - radar boresight, Y - perpendicular (right, viewed from above). Supported by NSF #1934973 Collaborative Research: Super Dual Auroral Radar Network (SuperDARN) Operations, Research and Community Support. SuperDARN is an international collaboration operating ~35 high frequency (HF) radars deployed in the northern and southern hemispheres to measure ionospheric plasma circulation. Each partner institution secures funding and manages operations for their own facilities. The continued availability of SuperDARN data depends on the proper acknowledgment of data by its users. Guidelines for data acknowledgment are as follows: When data from an individual radar or radars are used, users must contact the principal investigator(s) of those radar(s) to obtain the appropriate acknowledgement information and to offer collaboration, where appropriate. Contact superdarn at jhuapl dot edu for information about this collection. For all usage of SuperDARN data, users are asked to include the following standard acknowledgment text: “The authors acknowledge the use of SuperDARN data. SuperDARN is a collection of radars funded by national scientific funding agencies of Australia, Canada, China, France, Italy, Japan, Norway, South Africa, United Kingdom and the United States of America.” While SuperDARN has an open data use policy, i.e., prior permission to access and analyse the data is not required, the data user is strongly encouraged to establish early contact with any Principal Investigator whose data are involved in the project to discuss the intended usage and collaboration. Data can be subject to limitations that are not immediately evident to users. In addition, some data are embargoed for use by designated Principal Investigators for a period of one year. SuperDARN and the organizations that contributed data must be acknowledged in all reports and publications that use SuperDARN data. The SuperDARN Executive Council must be notified before data are redistributed through another database. The data are not to be used for commercial purposes. If you have any questions about appropriate use of these data, contact any SuperDARN Principal Investigator.
description: Additional southern-hemisphere data added
DOI: 10.13012/b2idb-2566000_v1
title: Data from Scalable Species Tree Inference with External Constraints

description: This dataset contains re-estimated gene trees from the ASTRAL-II [1] simulated datasets. The re-estimated variants of the datasets are called MC6H and MC11H -- they are derived from the MC6 and MC11 conditions from the original data (the MC6 and MC11 names are given by ASTRID [2]). The uploaded files contain the sequence alignments (half-length their original alignments), and the re-estimated species trees using FastTree2. Note: - "mc6h.tar.gz" and "mc11h.tar.gz" contain the sequence alignments and the re-estimated gene trees for the two conditions - the sequence alignments are in the format "all-genes.phylip.splitted.[i].half" where i means that this alignment is for the i-th alignment of the original dataset, but truncating the alignment halving its length - "g1000.trees" under each replicate contains the newline-separated re-estimated gene trees. The gene trees were estimated from the above described alignments using FastTree2 (version 2.1.11) command "FastTree -nt -gtr" [1]: Mirarab, S., & Warnow, T. (2015). ASTRAL-II: coalescent-based species tree estimation with many hundreds of taxa and thousands of genes. Bioinformatics, 31(12), i44-i52. [2]: Vachaspati, P., & Warnow, T. (2015). ASTRID: accurate species trees from internode distances. BMC genomics, 16(10), 1-13.
DOI: 10.5281/zenodo.8199535
title: Replay-triggered Brain-wide Activation in Humans

description: Main data and results of 'Replay-triggered Brain-wide Activation in Humans'.
DOI: 10.5281/zenodo.8199536
title: Replay-triggered Brain-wide Activation in Humans

description: Main data and results of 'Replay-triggered Brain-wide Activation in Humans'.
DOI: 10.21227/hx8w-1813
title: The Perception of Similarity, Difference and Opposition

description: After considering the pervasiveness of same/different relationships in Psychology and the experimental evidence of their perceptual foundation in Psychophysics and Infant and Comparative Psychology, the paper develops its main argument. Similarity and diversity do not complete the panorama since opposition constitutes a third relationship which is distinct from the other two. There is evidence of this in previous literature investigating the perceptual basis of opposition and in the results of the two new studies presented in this paper. In these studies, the participants were asked to indicate to what extent pairs of simple bi-dimensional figures appeared to be similar, dif-ferent or opposite to each other. A rating task was used in Study 1 and a pair comparison task in Study 2. Three main results consistently emerged. Firstly, opposition is distinct from similarity and difference which, conversely, are in a strictly inverse relationship. Secondly, opposition is specifi-cally linked to something which points in an allocentrically opposite direction. Thirdly, alterations to the shape of an object are usually associated with the perception of diversity rather than opposi-tion. The implications of a shift from a dyadic (same/different) to a triadic (similar/different//oppo-site) paradigm are discussed in the final section.
DOI: 10.6084/m9.figshare.23659587
title: Epitomics: Analysis of Plasma C9 Epitope Heterogeneity in the Plasma of Lung Cancer Patients and Control Subjects

description: The human proteome is more complex than genetic code have predicted it. Sub-protein level provides us a more complex point of view in proteomics and an opportunity to examine epitopes biomarkers values. Epitomics is a recently emerging omics technology that monitors dynamic changes of protein details, epitopes in health and disease. In this study we examined three different complement C9 epitopes via monoclonal antibodies (BSI0449, BSI0581, BSI0639) in control and lung cancerous plasma with ELISA and LC MS/MS methods. Our results suggest that the immunoprecipitated complement C9 is structurally same but we found differences in posttranslational modification ratio and coprecipitated protein composition in control and lung cancerous plasma. We demonstrated that C9 protein heterogeneity exists and shows cancer association at the sub-molecular epitope level.