cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.6390911
title: Project 2021/05/X/ST8/00114: Introduction of moisture content as a parameter of the breakage probability function of granular biomass - Dataset

description: This dataset contains the results of research conducted at Purdue University, Agricultural&Biological Engineering during research stay in the period 15.11.2021 - 14.02.2022. The aim of the research was to investigate and analyze the breakage probability of different types of grains for various moisture content levels: 10%, 14%, 18%, 22% and 26 % and particle sizes. The experimental part involves compression tests of selected grains (rice, corn) and specific breakage energy determination. In the result the breakage probability equations in dependance of moisture content and particle size were developed. This dataset contains: the results of initial moisture content measurement, the results of moisture content measurement after wetting, The results of bulk density measurement, the results of compression tests for low compression rate (1.25 mm/min) the results of compression tests for high compression rate (125 mm/min)
description: The research was funded by National Science Centre of Poland under the project 2021/05/X/ST8/00114: Introduction of moisture content as a parameter of the breakage probability function of granular biomass – research internship at Purdue University, USA in the period 30.08.2021-30.08.2022
DOI: 10.5281/zenodo.7113820
title: HIT GHOST

description: Raw output from GHOST 512x512x512
DOI: 10.5281/zenodo.7113819
title: HIT GHOST

description: Raw output from GHOST 512x512x512
DOI: 10.6084/m9.figshare.17463438.v1
title: Critical review of mercury methylation and methylmercury demethylation rate constants in aquatic sediments for biogeochemical modeling

description: Mercury is a toxin that causes neurological impairments in adults, is particularly harmful for fetuses and children, and is deadly in severe cases, making it a worldwide health concern. Methylmercury (MeHg) is the environmentally relevant form of mercury (Hg) because it biomagnifies along the food chain. Methylmercury is mainly produced in aquatic sediments via methylation of inorganic Hg (Hg(II)) and transformed back via demethylation. Because transformation rates determine MeHg concentrations, quantification of methylation and demethylation rates is needed to inform management of MeHg. Published rate constants for Hg(II) methylation (km) and MeHg demethylation (kd) vary greatly, stemming partly from differences in experimental methods. We conducted a comprehensive review of rate laws, evaluated published rate constants, and performed biogeochemical simulations to assess variability in reported km and kd. Based on selected studies employing the same pseudo-first-order rate law and similar experimental methods, we found that km=0.04±0.03 d−1 is a reasonable range for wetland sediments. Over a number of environments, maximum kd was smaller at sites without Hg source (kd=0.5 d−1) than at sites with identified Hg source (kd=1.8 d−1). Larger variability and higher uncertainty in kd compared to km highlight the need for more research on MeHg demethylation rates. This critical review: (a) aids the design of future experimental studies of km and kd; (b) provides guidance for comparing rate constants from different studies; (c) presents a biogeochemical reaction model to assess rate constants; and (d) informs selection of km and kd values from the literature for use in model simulations.
DOI: 10.6084/m9.figshare.17463438
title: Critical review of mercury methylation and methylmercury demethylation rate constants in aquatic sediments for biogeochemical modeling

description: Mercury is a toxin that causes neurological impairments in adults, is particularly harmful for fetuses and children, and is deadly in severe cases, making it a worldwide health concern. Methylmercury (MeHg) is the environmentally relevant form of mercury (Hg) because it biomagnifies along the food chain. Methylmercury is mainly produced in aquatic sediments via methylation of inorganic Hg (Hg(II)) and transformed back via demethylation. Because transformation rates determine MeHg concentrations, quantification of methylation and demethylation rates is needed to inform management of MeHg. Published rate constants for Hg(II) methylation (km) and MeHg demethylation (kd) vary greatly, stemming partly from differences in experimental methods. We conducted a comprehensive review of rate laws, evaluated published rate constants, and performed biogeochemical simulations to assess variability in reported km and kd. Based on selected studies employing the same pseudo-first-order rate law and similar experimental methods, we found that km=0.04±0.03 d−1 is a reasonable range for wetland sediments. Over a number of environments, maximum kd was smaller at sites without Hg source (kd=0.5 d−1) than at sites with identified Hg source (kd=1.8 d−1). Larger variability and higher uncertainty in kd compared to km highlight the need for more research on MeHg demethylation rates. This critical review: (a) aids the design of future experimental studies of km and kd; (b) provides guidance for comparing rate constants from different studies; (c) presents a biogeochemical reaction model to assess rate constants; and (d) informs selection of km and kd values from the literature for use in model simulations.
DOI: 10.6084/m9.figshare.20137772
title: S1 Table

description: Table showing species presence by municipality in Colombia
DOI: 10.6084/m9.figshare.20137772.v2
title: S1 Table

description: Table showing species presence by municipality in Colombia
DOI: 10.6084/m9.figshare.20137772.v1
title: S1 Table

description: Table showing species presence by municipality in Colombia
DOI: 10.5517/ccdc.csd.cc268cwr
title: CCDC 2033844: Experimental Crystal Structure Determination

description: Related Article: A. Rain Talosig, Mario N. Cosio, Benjamin Morse, Vinh T. Nguyen, Alex J. Kosanovich, Christopher J. Pell, Chun Li, Nattamai Bhuvanesh, Jia Zhou, Anna S. Larsen, Oleg. V. Ozerov|2022|Dalton Trans.|51|14150|doi:10.1039/D2DT02175G
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.cc21lc9b
title: CCDC 1894481: Experimental Crystal Structure Determination

description: Related Article: A. Rain Talosig, Mario N. Cosio, Benjamin Morse, Vinh T. Nguyen, Alex J. Kosanovich, Christopher J. Pell, Chun Li, Nattamai Bhuvanesh, Jia Zhou, Anna S. Larsen, Oleg. V. Ozerov|2022|Dalton Trans.|51|14150|doi:10.1039/D2DT02175G
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.cc28kvsh
title: CCDC 2102537: Experimental Crystal Structure Determination

description: Related Article: Trishnajyoti Baishya, Pranay Sharma, Rosa M. Gomila, Antonio Frontera, Miquel Barcelo-Oliver, Akalesh K. Verma, Manjit K. Bhattacharyya|2022|New J.Chem.|46|17817|doi:10.1039/D2NJ01860H
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.cc28kvtj
title: CCDC 2102538: Experimental Crystal Structure Determination

description: Related Article: Trishnajyoti Baishya, Pranay Sharma, Rosa M. Gomila, Antonio Frontera, Miquel Barcelo-Oliver, Akalesh K. Verma, Manjit K. Bhattacharyya|2022|New J.Chem.|46|17817|doi:10.1039/D2NJ01860H
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.cc29637w
title: CCDC 2121027: Experimental Crystal Structure Determination

description: Related Article: Cormac A. A. Kelderman, Patrick R. W. J. Davey, Michelle T. Ma, Michael de Veer, Ekaterina Salimova, Paul S. Donnelly, Brett M. Paterson|2022|Dalton Trans.|51|14064|doi:10.1039/D2DT01264B
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.cc29638x
title: CCDC 2121028: Experimental Crystal Structure Determination

description: Related Article: Cormac A. A. Kelderman, Patrick R. W. J. Davey, Michelle T. Ma, Michael de Veer, Ekaterina Salimova, Paul S. Donnelly, Brett M. Paterson|2022|Dalton Trans.|51|14064|doi:10.1039/D2DT01264B
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.cc29zk62
title: CCDC 2144524: Experimental Crystal Structure Determination

description: Related Article: Cormac A. A. Kelderman, Patrick R. W. J. Davey, Michelle T. Ma, Michael de Veer, Ekaterina Salimova, Paul S. Donnelly, Brett M. Paterson|2022|Dalton Trans.|51|14064|doi:10.1039/D2DT01264B
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.cc2b82l9
title: CCDC 2152720: Experimental Crystal Structure Determination

description: Related Article: Shu-Qin Qin, Qian-Ying Gan, Wei Xu, Ren-Wang Jiang|2022|CrystEngComm|24|4144|doi:10.1039/D2CE00228K
description: Related Article: Shu-Qin Qin, Qian-Ying Gan, Wei Xu, Ren-Wang Jiang|2022|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.cc2b82mb
title: CCDC 2152721: Experimental Crystal Structure Determination

description: Related Article: Shu-Qin Qin, Qian-Ying Gan, Wei Xu, Ren-Wang Jiang|2022|CrystEngComm|24|4144|doi:10.1039/D2CE00228K
description: Related Article: Shu-Qin Qin, Qian-Ying Gan, Wei Xu, Ren-Wang Jiang|2022|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.cc2b82nc
title: CCDC 2152722: Experimental Crystal Structure Determination

description: Related Article: Shu-Qin Qin, Qian-Ying Gan, Wei Xu, Ren-Wang Jiang|2022|CrystEngComm|24|4144|doi:10.1039/D2CE00228K
description: Related Article: Shu-Qin Qin, Qian-Ying Gan, Wei Xu, Ren-Wang Jiang|2022|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.cc2bfrl4
title: CCDC 2158176: Experimental Crystal Structure Determination

description: Related Article: Fabio Marchetti, Riccardo Pettinari, Federico Verdicchio, Alessia Tombesi, Stefania Scuri, Sonila Xhafa, Laura Olivieri, Claudio Pettinari, Duane Choquesillo-Lazarte, Amalia García-García, Antonio Rodríguez-Diéguez, Agustín Galindo|2022|Dalton Trans.|51|14165|doi:10.1039/D2DT02430F
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.cc2bfrm5
title: CCDC 2158177: Experimental Crystal Structure Determination

description: Related Article: Fabio Marchetti, Riccardo Pettinari, Federico Verdicchio, Alessia Tombesi, Stefania Scuri, Sonila Xhafa, Laura Olivieri, Claudio Pettinari, Duane Choquesillo-Lazarte, Amalia García-García, Antonio Rodríguez-Diéguez, Agustín Galindo|2022|Dalton Trans.|51|14165|doi:10.1039/D2DT02430F
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.cc2bfrn6
title: CCDC 2158178: Experimental Crystal Structure Determination

description: Related Article: Fabio Marchetti, Riccardo Pettinari, Federico Verdicchio, Alessia Tombesi, Stefania Scuri, Sonila Xhafa, Laura Olivieri, Claudio Pettinari, Duane Choquesillo-Lazarte, Amalia García-García, Antonio Rodríguez-Diéguez, Agustín Galindo|2022|Dalton Trans.|51|14165|doi:10.1039/D2DT02430F
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.cc2bfrp7
title: CCDC 2158179: Experimental Crystal Structure Determination

description: Related Article: Fabio Marchetti, Riccardo Pettinari, Federico Verdicchio, Alessia Tombesi, Stefania Scuri, Sonila Xhafa, Laura Olivieri, Claudio Pettinari, Duane Choquesillo-Lazarte, Amalia García-García, Antonio Rodríguez-Diéguez, Agustín Galindo|2022|Dalton Trans.|51|14165|doi:10.1039/D2DT02430F
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.cc2bfrq8
title: CCDC 2158180: Experimental Crystal Structure Determination

description: Related Article: Fabio Marchetti, Riccardo Pettinari, Federico Verdicchio, Alessia Tombesi, Stefania Scuri, Sonila Xhafa, Laura Olivieri, Claudio Pettinari, Duane Choquesillo-Lazarte, Amalia García-García, Antonio Rodríguez-Diéguez, Agustín Galindo|2022|Dalton Trans.|51|14165|doi:10.1039/D2DT02430F
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.cc2bk2bb
title: CCDC 2161361: Experimental Crystal Structure Determination

description: Related Article:  Dongdong Sun,   Yong Wu,   Xie Han  and  Simin Liu |2022|Mater. Chem. Front.|6|2929|doi:10.1039/D2QM00708H
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.cc2bplrd
title: CCDC 2165714: Experimental Crystal Structure Determination

description: Related Article: Zhi-Ping Fan, Xiang-Yang Li, Bing Sun, Chun-Lin Sun, Zi-Fa Shi, Xiang-Feng Shao, Hao-Li Zhang|2022|J.Mater.Chem.C|10|8666|doi:10.1039/D2TC01538B
description: Related Article: Zhiping Fan, Xiangyang Li, Bing Sun, Chunlin Sun, Zi-Fa Shi, Xiangfeng Shao, Hao-Li Zhang|2022|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.cc2brzmq
title: CCDC 2168004: Experimental Crystal Structure Determination

description: Related Article: Michael H. Ihde, Gabrielle Covey, Ashley D. G. Johnson, Frank R. Fronczek, Karl J. Wallace, Marco Bonizzoni|2022|Dalton Trans.|51|14079|doi:10.1039/D2DT01794F
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.cc2bt8wb
title: CCDC 2169252: Experimental Crystal Structure Determination

description: Related Article: Jingyong Sun|2022|CSD Communication|||
description: Related Article: Haoyi Sun, Tingting Zhao, Lei Liu, Xiaodong Mu, Jingyong Sun|2022|New J.Chem.|46|17834|doi:10.1039/D2NJ02906E
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.cc27dfvy
title: CCDC 2067540: Experimental Crystal Structure Determination

description: Related Article: Rahul Naskar, Saswati Gharami, Subrata Mandal, Tapan Kumar Mondal|2022|New J.Chem.|46|17912|doi:10.1039/D2NJ02310E
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.cc2btlnf
title: CCDC 2169555: Experimental Crystal Structure Determination

description: Related Article: Sergey A. Katsyuba, Liliya V. Mustakimova, Tatiana P. Gerasimova, Timur I. Burganov, Aisylu R. Sirazieva, Julia K. Voronina, Leisan R. Shamsutdinova, Il’dar Kh. Rizvanov, Vakhid A. Mamedov|2022|New J.Chem.|46|17889|doi:10.1039/D2NJ03499A
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.cc2bv71h
title: CCDC 2170156: Experimental Crystal Structure Determination

description: Related Article: Christian Gienger, Andreas Schnepf|2022|Dalton Trans.|51|14207|doi:10.1039/D2DT01665F
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.cc2bv72j
title: CCDC 2170157: Experimental Crystal Structure Determination

description: Related Article: Christian Gienger, Andreas Schnepf|2022|Dalton Trans.|51|14207|doi:10.1039/D2DT01665F
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.cc2bv73k
title: CCDC 2170158: Experimental Crystal Structure Determination

description: Related Article: Christian Gienger, Andreas Schnepf|2022|Dalton Trans.|51|14207|doi:10.1039/D2DT01665F
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.cc2bvgf3
title: CCDC 2170385: Experimental Crystal Structure Determination

description: Related Article: Maria Storm Thomsen, Helene Obel Bøch Andersen, Thomas Just Sørensen|2022|Dalton Trans.|51|14118|doi:10.1039/D2DT02172B
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.cc2bvgg4
title: CCDC 2170386: Experimental Crystal Structure Determination

description: Related Article: Maria Storm Thomsen, Helene Obel Bøch Andersen, Thomas Just Sørensen|2022|Dalton Trans.|51|14118|doi:10.1039/D2DT02172B
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.