cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1q6q6v
title: CCDC 1585377: Experimental Crystal Structure Determination

description: Related Article: Alec D. Shrode, Robert L. LaDuca|2018|J.Mol.Struct.|1171|726|doi:10.1016/j.molstruc.2018.06.067
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.cc1q6q7w
title: CCDC 1585378: Experimental Crystal Structure Determination

description: Related Article: Alec D. Shrode, Robert L. LaDuca|2018|J.Mol.Struct.|1171|726|doi:10.1016/j.molstruc.2018.06.067
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.cc1ysmv6
title: CCDC 1811139: Experimental Crystal Structure Determination

description: Related Article: Jinson Hu, Tingting Cheng, Shengju Dong, Chunhui Zhou, Xinhua Huang, Lei Zhang|2018|Microporous and Mesoporous Materials|272|177|doi:10.1016/j.micromeso.2018.06.013
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.ccxwclq
title: CCDC 860454: Experimental Crystal Structure Determination

description: Related Article: Elumalai Sundaravadivel, Gontu Ramanjaneya Reddy, Devaraj Manoj, Saravanan Rajendran, Muthusamy Kandaswamy, Manokaran Janakiraman|2018|Inorg.Chim.Acta|482|170|doi:10.1016/j.ica.2018.06.002
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/cv5jt2c7m5.1
title: Data for: OBSIDIAN SOURCING AND THE DYNAMIC ECONOMY OF IZAPA, CHIAPAS, MEXICO: 100 BC-AD 400

description: Obsidian Sourcing Data from the Izapa Household Archaeology Project, recovered from the archaeological site of Izapa in Chiapas, Mexico
DOI: 10.5517/ccdc.csd.cc1ysmw7
title: CCDC 1811140: Experimental Crystal Structure Determination

description: Related Article: Jinson Hu, Tingting Cheng, Shengju Dong, Chunhui Zhou, Xinhua Huang, Lei Zhang|2018|Microporous and Mesoporous Materials|272|177|doi:10.1016/j.micromeso.2018.06.013
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.cc1z2y99
title: CCDC 1820081: Experimental Crystal Structure Determination

description: Related Article: Qingyun Wei, Yunfei Dai, Cong Chen, Linfang Shi, Zhenjun Si, Yuchun Wan, Qinghui Zuo, Donglai Han, Qian Duan|2018|J.Mol.Struct.|1171|786|doi:10.1016/j.molstruc.2018.06.058
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.cc1zkd97
title: CCDC 1833969: Experimental Crystal Structure Determination

description: Related Article: M.E. Minyaev, A.A. Vinogradov, I.E. Nifant'ev, A.V. Churakov|2018|Acta Crystallogr.,Sect.E:Cryst.Commun.|74|970|doi:10.1107/S2056989018008472
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.cc1znq2f
title: CCDC 1837155: Experimental Crystal Structure Determination

description: Related Article: Wenting Liang, Dan Li, Pui-Ling Lau, Linli Xu, Cheng Yang, Mingdeng Wei, Wesley Ting-Kwok Chan, Wai-Yeung Wong|2018|J.Organomet.Chem.|870|8|doi:10.1016/j.jorganchem.2018.06.006
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.cc1znq4h
title: CCDC 1837157: Experimental Crystal Structure Determination

description: Related Article: Wenting Liang, Dan Li, Pui-Ling Lau, Linli Xu, Cheng Yang, Mingdeng Wei, Wesley Ting-Kwok Chan, Wai-Yeung Wong|2018|J.Organomet.Chem.|870|8|doi:10.1016/j.jorganchem.2018.06.006
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.cc1ztxj7
title: CCDC 1842160: Experimental Crystal Structure Determination

description: Related Article: G. Lamoureux, M. Alvarado-Rojas, L.W. Pineda|2018|Acta Crystallogr.,Sect.E:Cryst.Commun.|74|973|doi:10.1107/S2056989018008514
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.cc200t1x
title: CCDC 1847818: Experimental Crystal Structure Determination

description: Related Article: G.A. El-Hiti, B.F. Abdel-Wahab, M.S. Mostafa, R.E. Khidre, A.S. Hegazy, B.M. Kariuki|2018|IUCrData|3|x180841|doi:10.1107/S2414314618008416
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.cc2015x5
title: CCDC 1848186: Experimental Crystal Structure Determination

description: Related Article: Han Wang, Zhi-Wen Zhai, Yan-Xia Shi, Cheng-Xia Tan, Jian-Quan Weng, Liang Han, Bao-Ju Li, Xing-Hai Liu|2018|J.Mol.Struct.|1171|631|doi:10.1016/j.molstruc.2018.06.050
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.cc201ztw
title: CCDC 1848958: Experimental Crystal Structure Determination

description: Related Article: A.Y. Nazarenko|2018|IUCrData|3|x180864|doi:10.1107/S2414314618008647
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.cc2020rw
title: CCDC 1848987: Experimental Crystal Structure Determination

description: Related Article: M.B. Diop, L. Diop, S. Bernès|2018|IUCrData|3|x180866|doi:10.1107/S2414314618008660
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: 10.15121/1452714
title: Techno-Economic Assessment for Integrating Biosorption into Rare Earth Recovery Process

description: The current uncertainty in the global supply of rare earth elements (REEs) necessitates the development of novel extraction technologies that utilize a variety of REE source materials. Herein, we examined the techno-economic performance of integrating a biosorption approach into a large-scale process for producing salable total rare earth oxides (TREOs) from various feedstocks. An airlift bioractor is proposed to carry out a biosorption process mediated by bioengineered rare earth-adsorbing bacteria. Techno-econmic asssements were compared for three distinctive categories of REE feedstocks requiring different pre-processing steps. Key parameters identified that affect profitability include REE concentration, composition of the feedstock, and costs of feedstock pretreatment and waste management. Among the 11 specific feedstocks investigated, coal ash from the Appalachian Basin was projected to be the most profitable, largely due to its high-value REE content. Its cost breakdown includes pre-processing (primarily leaching) (8077.71%), biosorption (1619.04%), and oxalic acid precipitation and TREO roasting (3.35%). Surprisingly, biosorption from the high-grade Bull Hill REE ore is less profitable due to high material cost and low production revenue. Overall, our results confirmed that the application of biosorption to low-grade feedstocks for REE recovery is economically viable.
DOI: 10.15121/1452715
title: Design of an Airlift Bioreactor

description: An important consideration for the process design is cell immobilization-enabled flow-through operation. Large-scale biosorption relies on cells that are immobilized on a supporting substrate and used to 'attract' metal ions. Cell immobilization allows easy separation of the feed solution and REEs that are attached to the cell surface. It also allows continuous operation without the need of energy-intensive centrifugation or filtration. Lightweight, high surface area, low cost (~$200/m3) high-density polyethylene (HDPE) plastic disks are used as cell carriers for biofilm formation.
DOI: 10.15121/1452717
title: Great Salt Lake Composition and Rare Earth Speciation Analysis

description: We have conducted aqueous speciation analyses of the Great Salt Lake (GSL) brine sample (Table 1) and a mock geo sample (Table 2) spiked with 1 ppb Tb and 100 ppb Tb. The GSL speciation (Figure 1) aligns with our basic speciation expectations that strong carbonate complexes would form at mid to higher pH's. Although we expected strong aqueous complexes with fluorides at neutral pH and with chlorides, and hydroxides at low pH, we observe that the dominant species in the low to mid pH range to be Tb3+ as a free ion. Still, we do see the presence of fluoride and chloride complexes within the expected low to mid pH range.
DOI: 10.15121/1452718
title: Rare Earth Desorption Test with Citrate and Bicarbonate

description: LBT (lanthanide binding tag) cells were grown overnight in LB media with 0.05% Amp. 1:100 subculture taken from overnights, grown for 2 hours. LBT was induced with 0.002% arabinose added for 3 hours. REE adsorption was done by combining 350 ul (0.25% 1M MES, 12.5 uM Tb, and 12.5 uM La or Cu in sterile DI water) and 350 ul (LBT cells with OD = 1 in 10 mM MES), reacted for approx. 30 min. Following adsorption, citrate and bicarbonate solutions were used in desorption to recover rare earth from cell surface, and to further separate REE from non-REEs. The samples were then centrifuged and a fraction of the supernatant was collected for ICP-MS analysis.
DOI: 10.15121/1452719
title: Rare Earth Adsorption and Desorption with PEGDA Beads

description: We synthesized PEGDA polymer hydrogel beads for cell embedding and compared REE biosorption with these beads via a gravity-driven flow through setup. One way to set up a flow through system is by cell encapsulation into polymer beads with a column setup similar to that used in the chromatography industry. To achieve this, we tested PEGDA for cell encapsulation, and tested REE biosorption under both batch mode and a follow through setup based on gravity . For making the cell embedded polymer beads, we used a fluidic device by which homogenous spherical particles of 0.5 to1 mm in diameter were synthesized. The beads are made relatively quickly, and the size of the beads can be controlled. PEGDA beads were polymerized by UV. Tb adsorption experiment was performed with beads with or without cells embedded.
DOI: 10.5281/zenodo.1244650
title: Simulated Human gut metagenomic samples to benchmark mOTUs v2

description: We simulated ten human gut metagenomic samples to assess the taxonomic quantification accuracy of the mOTUs tool (link). In this directory you can find the metagenomic samples, the gold standard (used to produce them) and the profiles obtained with four metagenomic profiler tools.

Check README.txt for more information.
DOI: 10.5281/zenodo.1244651
title: Simulated Human Gut Metagenomic Samples To Benchmark Motus V2

description: We simulated five human gut metagenomic samples to assess the taxonomic quantification accuracy of the mOTUs tool (link). In this directory you can find the metagenomic samples, the gold standard (used to produce them) and the profiles obtained with three metagenomic profiler tools.

Check README.txt for more information.

NOTE: Version1 is obsolete, the files used in the paper are in Version2.
DOI: 10.15121/1452729
title: Washington Geothermal Play Fairway Analysis Data From Potential Field Studies

description: A recent study which adapts play fairway analysis (PFA) methodology to assess geothermal potential was conducted at three locations (Mount Baker, Mount St. Helens seismic zone, and Wind River valley) along the Washington Cascade Range (Forson et al. 2017). Potential field (gravity and magnetic) methods which can detect subsurface contrasts in physical properties, provides a means for mapping and modeling subsurface geology and structure. As part of the WA-Cascade PFA project, we performed potential field studies by collecting high-resolution gravity and ground-magnetic data, and rock property measurements to (1) identify and constrain fault geometries (2) constrain subsurface lithologic distribution (3) study fault interactions (4) identify areas favorable to hydrothermal flow, and ultimately (5) guide future geothermal exploration at each location.
DOI: 10.15121/1452747
title: Membrane Specifications for Multi-Configuration Membrane Distillation Model

description: The data includes the membrane properties and specifications used for multi-configuration membrane distillation desalination. In this study, membranes from CLARCOR, 3M, and Aquastill are tested in counter-current, co-current and air-gap configurations at Colorado School of Mines (CSM), Advanced Water technology Center ( Aqwatech) laboratories. In the data sheets: The "theoretical" worksheet, contains steady-state values of the experimental runs and also provides several calculated values. The "Specifications" worksheet contains the inputs to the experiment. The "Data" spreadsheet contains the entire set of data and the rest of the sheets "20-40", "20-45", ...etc., contain individual portions of the data with variation of feed temperatures.
DOI: 10.15121/1452728
title: Washington Geothermal Play Fairway Analysis Heat, Permeability, and Fracture Model Data

description: This submission contains raster and vector data for the entire state of Washington, with specific emphasis on the three geothermal play fairway sites: Mount St. Helens seismic zone (MSHSZ), Wind River valley (WRV), and Mount Baker (MB). Data are provided for 3 major geothermal models: heat, permeability, and fluid-filled fractures, and an additional infrastructure model. Both of the permeability and fluid-filled-fracture models are produced at 200 m and at 2 km depths; the heat model is only produced at the 200 m depth. Values are provided for both model favorability and model confidence. A combined model at 200m and 2 km depths is provided for favorability, confidence, and exploration risk. Raster data are provided in GeoTiff format and have a statewide coverage. Cell size is 104.355 ft; file type is unsigned 8-bit integer (0-255); 0 represents no favorability or confidence; 255 represents maximum favorability or confidence. The NAD83(HARN)/Washington South (ftUS) projection is used (EPSG:2927). Vector data are provided in shapefile or comma-delimited text file formats. Geographic coordinates, where provided, are in WGS84. A readme file accompanies each folder and provides an overview and description of the enclosed data. The heat model combines 5 intermediate raster layers (which are included in the download package): temperature gradient wells, young volcanic vents, hot springs, young intrusive volcanic rocks, and geothermometry. The permeability model combines 8 intermediate raster layers: density of mapped faults, 2D dilation tendency of mapped faults, 2D slip tendency of mapped faults, seismicity, 3D dilation tendency, 3D slip tendency, 3D maximum coulomb shear stress, and 3D slip gradients. The fluid-filled fracture model combines up to 4 intermediate rasters: resistivity from magneto-telluric 3D inversions, seismicity, Vp/Vs anomalies from passive seismic tomography, and Vs anomalies from ambient-noise tomography. A statewide infrastructure model is also provided that formalizes land-use constraints and restrictions relevant for geothermal prospecting and development. This model combines 10 intermediate rasters: areas off limits to drilling, existing or proposed geothermal leases, DNR-owned land, land-use restrictions along the Columbia River Gorge, areas inundated by water, availability of potential process water, proximity to existing roads, proximity to transmission lines, distance from urban areas, and snow-related elevation restrictions. Supporting vector data for the development of each raster layer is provided. For details on the areas of interest and modeling process please see the 'WA_State_Play_Fairway_Phase_2_Technical_Report' in the download package.
DOI: 10.15121/1452750
title: Simulations of Brady's-Type Fault Undergoing CO2 Push-Pull: Pressure-Transient and Sensitivity Analysis

description: Input and output files used for fault characterization through numerical simulation using iTOUGH2. The synthetic data for the push period are generated by running a forward simulation (input parameters are provided in iTOUGH2 Brady GF6 Input Parameters.txt [InvExt6i.txt]). In general, the permeability of the fault gouge, damage zone, and matrix are assumed to be unknown. The input and output files are for the inversion scenario where only pressure transients are available at the monitoring well located 200 m above the injection well and only the fault gouge permeability is estimated. The input files are named InvExt6i, INPUT.tpl, FOFT.ins, CO2TAB, and the output files are InvExt6i.out, pest.fof, and pest.sav (names below are display names). The table graphic in the data files below summarizes the inversion results, and indicates the fault gouge permeability can be estimated even if imperfect guesses are used for matrix and damage zone permeabilities, and permeability anisotropy is not taken into account.
DOI: 10.15121/1452766
title: Global Value Chain and Manufacturing Analysis on Geothermal Power Plant Turbines

description: In this study, we have undertaken a robust analysis of the global supply chain and manufacturing costs for components of Organic Rankine Cycle (ORC) Turboexpander and steam turbines used in geothermal power plants. We collected a range of market data influencing manufacturing from various data sources and determined the main international manufacturers in the industry. The data includes the manufacturing cost model to identify requirements for equipment, facilities, raw materials, and labor. We analyzed three different cases; 1) 1 MW geothermal ORC Turboexpander 2) 5 MW ORC Turboexpander 3) 20 MW geothermal Steam Turbine
DOI: 10.5517/ccdc.csd.cc13bspx
title: CCDC 1023269: Experimental Crystal Structure Determination

description: Related Article: Paras Nath, M.K. Bharty, S.K. Kushawaha, B. Maiti|2018|Polyhedron|151|503|doi:10.1016/j.poly.2018.06.010
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.cc13bsqy
title: CCDC 1023270: Experimental Crystal Structure Determination

description: Related Article: Paras Nath, M.K. Bharty, S.K. Kushawaha, B. Maiti|2018|Polyhedron|151|503|doi:10.1016/j.poly.2018.06.010
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.cc1phzsy
title: CCDC 1564501: Experimental Crystal Structure Determination

description: Related Article: Zeki Kartal, Onur Şahin, Abdülkerim Yavuz|2018|J.Mol.Struct.|1171|578|doi:10.1016/j.molstruc.2018.06.042
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.cc1phztz
title: CCDC 1564502: Experimental Crystal Structure Determination

description: Related Article: Zeki Kartal, Onur Şahin, Abdülkerim Yavuz|2018|J.Mol.Struct.|1171|578|doi:10.1016/j.molstruc.2018.06.042
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.