cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1304841.v2
title: Effect of initial total solids concentration on volatile fatty acid production from food waste during anaerobic acidification

description: The effect of initial total solids (TS) concentration on volatile fatty acid (VFAs) production from food waste under mesophilic conditions (35 °C) was determined. VFAs concentration and composition, biogas production, soluble chemical oxygen demand concentration, TS and volatile solids (VS) reduction, and ammonia nitrogen release were investigated. The VFAs concentrations were 26.10, 39.68, 59.58, and 62.64 g COD/L at TS contents of 40, 70, 100, and 130 g/L, respectively. While the VFAs’ yields ranged from 0.467 to 0.799 g COD/g VS<sub>fed</sub>, decreased as initial TS increased. The percentage of propionate was not affected by TS concentration, accounting for 30.19–34.86% of the total VFAs, while a higher percentage of butyrate and lower percentage of acetate was achieved at a higher TS concentration. Biogas included mainly hydrogen and carbon dioxide and the maximum hydrogen yield of 148.9 ml/g VS<sub>fed</sub> was obtained at 130 g TS/L. concentration, TS and VS reductions increased as initial TS increased. Considering the above variables, we conclude that initial TS of 100 g/L shall be the most appropriate to VFAs production.
DOI: 10.6084/m9.figshare.1304841.v3
title: Effect of initial total solids concentration on volatile fatty acid production from food waste during anaerobic acidification

description: The effect of initial total solids (TS) concentration on volatile fatty acid (VFAs) production from food waste under mesophilic conditions (35 °C) was determined. VFAs concentration and composition, biogas production, soluble chemical oxygen demand concentration, TS and volatile solids (VS) reduction, and ammonia nitrogen release were investigated. The VFAs concentrations were 26.10, 39.68, 59.58, and 62.64 g COD/L at TS contents of 40, 70, 100, and 130 g/L, respectively. While the VFAs’ yields ranged from 0.467 to 0.799 g COD/g VS<sub>fed</sub>, decreased as initial TS increased. The percentage of propionate was not affected by TS concentration, accounting for 30.19–34.86% of the total VFAs, while a higher percentage of butyrate and lower percentage of acetate was achieved at a higher TS concentration. Biogas included mainly hydrogen and carbon dioxide and the maximum hydrogen yield of 148.9 ml/g VS<sub>fed</sub> was obtained at 130 g TS/L. concentration, TS and VS reductions increased as initial TS increased. Considering the above variables, we conclude that initial TS of 100 g/L shall be the most appropriate to VFAs production.
DOI: 10.6084/m9.figshare.1305752
title: Insight into the interactive residues between two domains of human somatic Angiotensin-converting enzyme and Angiotensin II by MM-PBSA calculation and steered molecular dynamics simulation

description: Angiotensin-converting enzyme (ACE), a membrane-bound zinc metallopeptidase, catalyzes the formation of Angiotensin-II (AngII) and the deactivation of bradykinin in the renin–angiotensin-aldosterone and kallikrein–kinin systems. As a hydrolysis product of ACE, AngII is regarded as an inhibitor and displays stronger competitive inhibition in the C-domain than the N-domain of ACE. However, the AngII binding differences between the two domains and the mechanisms behind AngII dissociation from the C-domain are rarely explored. In this work, molecular docking, Molecular Mechanics/Poisson–Boltzmann Surface Area calculation, and steered molecular dynamics (SMD) are applied to explore the structures and interactions in the binding or unbinding of AngII with the two domains of human somatic ACE. Calculated free energy values suggest that the C-domain–AngII complex is more stable than the N-domain–AngII complex, consistent with available experimental data. SMD simulation results imply that electrostatic interaction is dominant in the dissociation of AngII from the C-domain. Moreover, Gln106, Asp121, Glu123, and Tyr213 may be the key residues in the unbinding pathway of AngII. The simulation results in our work provide insights into the interactions between the two domains of ACE and its natural peptide inhibitor AngII at a molecular level. Moreover, the results provide theoretical clues for the design of new inhibitors.
DOI: 10.6084/m9.figshare.1305752.v1
title: Insight into the interactive residues between two domains of human somatic Angiotensin-converting enzyme and Angiotensin II by MM-PBSA calculation and steered molecular dynamics simulation

description: Angiotensin-converting enzyme (ACE), a membrane-bound zinc metallopeptidase, catalyzes the formation of Angiotensin-II (AngII) and the deactivation of bradykinin in the renin–angiotensin-aldosterone and kallikrein–kinin systems. As a hydrolysis product of ACE, AngII is regarded as an inhibitor and displays stronger competitive inhibition in the C-domain than the N-domain of ACE. However, the AngII binding differences between the two domains and the mechanisms behind AngII dissociation from the C-domain are rarely explored. In this work, molecular docking, Molecular Mechanics/Poisson–Boltzmann Surface Area calculation, and steered molecular dynamics (SMD) are applied to explore the structures and interactions in the binding or unbinding of AngII with the two domains of human somatic ACE. Calculated free energy values suggest that the C-domain–AngII complex is more stable than the N-domain–AngII complex, consistent with available experimental data. SMD simulation results imply that electrostatic interaction is dominant in the dissociation of AngII from the C-domain. Moreover, Gln106, Asp121, Glu123, and Tyr213 may be the key residues in the unbinding pathway of AngII. The simulation results in our work provide insights into the interactions between the two domains of ACE and its natural peptide inhibitor AngII at a molecular level. Moreover, the results provide theoretical clues for the design of new inhibitors.
DOI: 10.6084/m9.figshare.1308506
title: Data from 'The vertical distribution of buoyant plastics at sea: an observational study in the North Atlantic Gyre'

description: This fileset provides data described in:
Reisser, J., Slat, B., Noble, K., du Plessis, K., Epp, M., Proietti, M., de Sonneville, J., Becker, T., and Pattiaratchi, C.: The vertical distribution of buoyant plastics at sea: an observational study in the North Atlantic Gyre, Biogeosciences, 12, 1249-1256, doi:10.5194/bg-12-1249-2015, 2015.
If you have any question/comment, please contact us at jureisser@gmail.com
DOI: 10.6084/m9.figshare.1308506.v1
title: Data from 'The vertical distribution of buoyant plastics at sea: an observational study in the North Atlantic subtropical gyre'

description: This fileset provides data described in:
Reisser, J., Slat, B., Noble, K., du Plessis, K., Epp, M., Proietti, M., de Sonneville, J., Becker, T., and Pattiaratchi, C.: The vertical distribution of buoyant plastics at sea, Biogeosciences Discuss., 11, 16207-16226, doi:10.5194/bgd-11-16207-2014, 2014.
If you have any question/comment, please contact us at jureisser@gmail.com
DOI: 10.6084/m9.figshare.1308506.v2
title: Data from

description: This fileset provides data described in:
Reisser, J., Slat, B., Noble, K., du Plessis, K., Epp, M., Proietti, M., de Sonneville, J., Becker, T., and Pattiaratchi, C.: The vertical distribution of buoyant plastics at sea: an observational study in the North Atlantic Gyre, Biogeosciences, 12, 1249-1256, doi:10.5194/bg-12-1249-2015, 2015.
If you have any question/comment, please contact us at jureisser@gmail.com
DOI: 10.6084/m9.figshare.1308554
title: Computational Aspects of Optional Pólya Tree

description: Optional Pólya tree (OPT) is a flexible nonparametric Bayesian prior for density estimation. Despite its merits, the computation for OPT inference is challenging. In this paper we present time complexity analysis for OPT inference and propose two algorithmic improvements. The first improvement, named limited-lookahead optional Pólya tree (LL-OPT), aims at accelerating the computation for OPT inference. The second improvement modifies the output of OPT or LL-OPT and produces a continuous piecewise linear density estimate. We demonstrate the performance of these two improvements using simulated and real date examples.
DOI: 10.6084/m9.figshare.1308554.v1
title: Computational Aspects of Optional Pólya Tree

description: Optional Pólya tree (OPT) is a flexible nonparametric Bayesian prior for density estimation. Despite its merits, the computation for OPT inference is challenging. In this paper we present time complexity analysis for OPT inference and propose two algorithmic improvements. The first improvement, named limited-lookahead optional Pólya tree (LL-OPT), aims at accelerating the computation for OPT inference. The second improvement modifies the output of OPT or LL-OPT and produces a continuous piecewise linear density estimate. We demonstrate the performance of these two improvements using simulated and real date examples.
DOI: 10.6084/m9.figshare.1308555.v1
title: Spline Multiscale Smoothing to Control FDR for Exploring Features of Regression Curves

description: SiZer (significant zero crossing of the derivatives) is a multiscale smoothing method for exploring trends, maxima, and minima in data. In this article, a regression spline version of SiZer is proposed in a nonparametric regression setting by the fiducial method. The number of knots for spline interpolation is used as the scale parameter of the new SiZer, which controls the smoothness of estimate. In the construction of the new SiZer, multiple testing adjustment is made to control the row-wise false discovery rate (FDR) of SiZer. This adjustment is appealing for exploratory data analysis and has potential to increase the power. A special map is also produced on a continuous scale using <i>p</i>-values to assess the significance of features. Simulations and a real data application are carried out to investigate the performance of the proposed SiZer, in which several comparisons with other existing SiZers are presented. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.1308790
title: Importance Sampling for Reliability Evaluation With Stochastic Simulation Models

description: Importance sampling has been used to improve the efficiency of simulations where the simulation output is uniquely determined, given a fixed input. We extend the theory of importance sampling to estimate a system’s reliability with stochastic simulations. Thanks to the advance of computing power, stochastic simulation models are employed in many applications to represent a complex system behavior. A stochastic simulation model generates stochastic outputs at the same input. Given a budget constraint on total simulation replications, we develop a new approach, which we call stochastic importance sampling, which efficiently uses stochastic simulations with unknown output distribution. Specifically, we derive the optimal importance sampling density and allocation procedure that minimize the variance of an estimator. Application to a computationally intensive aeroelastic wind turbine simulation demonstrates the benefits of the proposed approach. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.1308790.v2
title: Importance Sampling for Reliability Evaluation With Stochastic Simulation Models

description: Importance sampling has been used to improve the efficiency of simulations where the simulation output is uniquely determined, given a fixed input. We extend the theory of importance sampling to estimate a system’s reliability with stochastic simulations. Thanks to the advance of computing power, stochastic simulation models are employed in many applications to represent a complex system behavior. A stochastic simulation model generates stochastic outputs at the same input. Given a budget constraint on total simulation replications, we develop a new approach, which we call stochastic importance sampling, which efficiently uses stochastic simulations with unknown output distribution. Specifically, we derive the optimal importance sampling density and allocation procedure that minimize the variance of an estimator. Application to a computationally intensive aeroelastic wind turbine simulation demonstrates the benefits of the proposed approach. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.1308790.v4
title: Importance Sampling for Reliability Evaluation With Stochastic Simulation Models

description: Importance sampling has been used to improve the efficiency of simulations where the simulation output is uniquely determined, given a fixed input. We extend the theory of importance sampling to estimate a system’s reliability with stochastic simulations. Thanks to the advance of computing power, stochastic simulation models are employed in many applications to represent a complex system behavior. A stochastic simulation model generates stochastic outputs at the same input. Given a budget constraint on total simulation replications, we develop a new approach, which we call stochastic importance sampling, which efficiently uses stochastic simulations with unknown output distribution. Specifically, we derive the optimal importance sampling density and allocation procedure that minimize the variance of an estimator. Application to a computationally intensive aeroelastic wind turbine simulation demonstrates the benefits of the proposed approach. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.1308790.v3
title: Importance Sampling for Reliability Evaluation With Stochastic Simulation Models

description: Importance sampling has been used to improve the efficiency of simulations where the simulation output is uniquely determined, given a fixed input. We extend the theory of importance sampling to estimate a system’s reliability with stochastic simulations. Thanks to the advance of computing power, stochastic simulation models are employed in many applications to represent a complex system behavior. A stochastic simulation model generates stochastic outputs at the same input. Given a budget constraint on total simulation replications, we develop a new approach, which we call stochastic importance sampling, which efficiently uses stochastic simulations with unknown output distribution. Specifically, we derive the optimal importance sampling density and allocation procedure that minimize the variance of an estimator. Application to a computationally intensive aeroelastic wind turbine simulation demonstrates the benefits of the proposed approach. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.1310549
title: Zircon U–Pb and molybdenite Re–Os geochronology, Hf isotope analyses, and whole-rock geochemistry of the Donggebi Mo deposit, eastern Tianshan, Northwest China, and their geological significance

description: The geodynamic setting of Mesozoic magmatic rocks and associated mineralization in eastern Tianshan, Northwest China, are attracting increasing attention. The newly discovered giant Donggebi molybdenum deposit (0.508 Mt at 0.115% Mo) is located in the central part of eastern Tianshan, Xinjiang. The molybdenum mineralization was genetically associated with the Donggebi stock, comprised of porphyritic granite and granite porphyry. Secondary ion mass spectrometry (SIMS) zircon U–Pb dating constrains that the porphyritic granite and granite porphyry emplacement occurred at 233.8 ± 2.5 Ma and 231.7 ± 2.6 Ma, respectively. The Re–Os model ages of six molybdenite samples range from 235.2 to 237.0 Ma, with a weighted mean age of 236.1 ± 1.4 Ma, which is roughly consistent within errors with the zircon U–Pb ages, suggesting a Middle Triassic magmatic–mineralization event at Donggebi. Geochemically, the Donggebi granitoids are characterized by high SiO<sub>2</sub> and K<sub>2</sub>O contents, with low MgO contents, belonging to high-K calc-alkaline granites. These rocks show pronounced enrichment in K, Rb, U, and Pb, and depletion in Sr, Ba, P, and Ti, with negative Eu anomalies (Eu/Eu* = 0.20–0.38). <i>In situ</i> Hf isotopic analyses of zircon from the porphyritic granite and granite porphyry yielded <i>ε</i><sub>Hf</sub>(<i>t</i>) values ranging from +6.6 to +10.5, and from +5.5 to +10.1, respectively. The geochemical and isotopic data imply that the primary magmas of the Donggebi granitoids could have originated by partial melting of a juvenile lower crust that involved some mantle components. Combined with the regional geological history, geochemistry of the Donggebi granitoids, and new isotopic age data, we thus propose that the Donggebi molybdenum deposit was formed in the Middle Triassic, and occurred in an intracontinental extension setting in eastern Tianshan.
DOI: 10.6084/m9.figshare.1310549.v1
title: Zircon U–Pb and molybdenite Re–Os geochronology, Hf isotope analyses, and whole-rock geochemistry of the Donggebi Mo deposit, eastern Tianshan, Northwest China, and their geological significance

description: The geodynamic setting of Mesozoic magmatic rocks and associated mineralization in eastern Tianshan, Northwest China, are attracting increasing attention. The newly discovered giant Donggebi molybdenum deposit (0.508 Mt at 0.115% Mo) is located in the central part of eastern Tianshan, Xinjiang. The molybdenum mineralization was genetically associated with the Donggebi stock, comprised of porphyritic granite and granite porphyry. Secondary ion mass spectrometry (SIMS) zircon U–Pb dating constrains that the porphyritic granite and granite porphyry emplacement occurred at 233.8 ± 2.5 Ma and 231.7 ± 2.6 Ma, respectively. The Re–Os model ages of six molybdenite samples range from 235.2 to 237.0 Ma, with a weighted mean age of 236.1 ± 1.4 Ma, which is roughly consistent within errors with the zircon U–Pb ages, suggesting a Middle Triassic magmatic–mineralization event at Donggebi. Geochemically, the Donggebi granitoids are characterized by high SiO<sub>2</sub> and K<sub>2</sub>O contents, with low MgO contents, belonging to high-K calc-alkaline granites. These rocks show pronounced enrichment in K, Rb, U, and Pb, and depletion in Sr, Ba, P, and Ti, with negative Eu anomalies (Eu/Eu* = 0.20–0.38). <i>In situ</i> Hf isotopic analyses of zircon from the porphyritic granite and granite porphyry yielded <i>ε</i><sub>Hf</sub>(<i>t</i>) values ranging from +6.6 to +10.5, and from +5.5 to +10.1, respectively. The geochemical and isotopic data imply that the primary magmas of the Donggebi granitoids could have originated by partial melting of a juvenile lower crust that involved some mantle components. Combined with the regional geological history, geochemistry of the Donggebi granitoids, and new isotopic age data, we thus propose that the Donggebi molybdenum deposit was formed in the Middle Triassic, and occurred in an intracontinental extension setting in eastern Tianshan.
DOI: 10.6084/m9.figshare.1310549.v3
title: Zircon U–Pb and molybdenite Re–Os geochronology, Hf isotope analyses, and whole-rock geochemistry of the Donggebi Mo deposit, eastern Tianshan, Northwest China, and their geological significance

description: The geodynamic setting of Mesozoic magmatic rocks and associated mineralization in eastern Tianshan, Northwest China, are attracting increasing attention. The newly discovered giant Donggebi molybdenum deposit (0.508 Mt at 0.115% Mo) is located in the central part of eastern Tianshan, Xinjiang. The molybdenum mineralization was genetically associated with the Donggebi stock, comprised of porphyritic granite and granite porphyry. Secondary ion mass spectrometry (SIMS) zircon U–Pb dating constrains that the porphyritic granite and granite porphyry emplacement occurred at 233.8 ± 2.5 Ma and 231.7 ± 2.6 Ma, respectively. The Re–Os model ages of six molybdenite samples range from 235.2 to 237.0 Ma, with a weighted mean age of 236.1 ± 1.4 Ma, which is roughly consistent within errors with the zircon U–Pb ages, suggesting a Middle Triassic magmatic–mineralization event at Donggebi. Geochemically, the Donggebi granitoids are characterized by high SiO<sub>2</sub> and K<sub>2</sub>O contents, with low MgO contents, belonging to high-K calc-alkaline granites. These rocks show pronounced enrichment in K, Rb, U, and Pb, and depletion in Sr, Ba, P, and Ti, with negative Eu anomalies (Eu/Eu* = 0.20–0.38). <i>In situ</i> Hf isotopic analyses of zircon from the porphyritic granite and granite porphyry yielded <i>ε</i><sub>Hf</sub>(<i>t</i>) values ranging from +6.6 to +10.5, and from +5.5 to +10.1, respectively. The geochemical and isotopic data imply that the primary magmas of the Donggebi granitoids could have originated by partial melting of a juvenile lower crust that involved some mantle components. Combined with the regional geological history, geochemistry of the Donggebi granitoids, and new isotopic age data, we thus propose that the Donggebi molybdenum deposit was formed in the Middle Triassic, and occurred in an intracontinental extension setting in eastern Tianshan.
DOI: 10.6084/m9.figshare.1310549.v2
title: Zircon U–Pb and molybdenite Re–Os geochronology, Hf isotope analyses, and whole-rock geochemistry of the Donggebi Mo deposit, eastern Tianshan, Northwest China, and their geological significance

description: The geodynamic setting of Mesozoic magmatic rocks and associated mineralization in eastern Tianshan, Northwest China, are attracting increasing attention. The newly discovered giant Donggebi molybdenum deposit (0.508 Mt at 0.115% Mo) is located in the central part of eastern Tianshan, Xinjiang. The molybdenum mineralization was genetically associated with the Donggebi stock, comprised of porphyritic granite and granite porphyry. Secondary ion mass spectrometry (SIMS) zircon U–Pb dating constrains that the porphyritic granite and granite porphyry emplacement occurred at 233.8 ± 2.5 Ma and 231.7 ± 2.6 Ma, respectively. The Re–Os model ages of six molybdenite samples range from 235.2 to 237.0 Ma, with a weighted mean age of 236.1 ± 1.4 Ma, which is roughly consistent within errors with the zircon U–Pb ages, suggesting a Middle Triassic magmatic–mineralization event at Donggebi. Geochemically, the Donggebi granitoids are characterized by high SiO<sub>2</sub> and K<sub>2</sub>O contents, with low MgO contents, belonging to high-K calc-alkaline granites. These rocks show pronounced enrichment in K, Rb, U, and Pb, and depletion in Sr, Ba, P, and Ti, with negative Eu anomalies (Eu/Eu* = 0.20–0.38). <i>In situ</i> Hf isotopic analyses of zircon from the porphyritic granite and granite porphyry yielded <i>ε</i><sub>Hf</sub>(<i>t</i>) values ranging from +6.6 to +10.5, and from +5.5 to +10.1, respectively. The geochemical and isotopic data imply that the primary magmas of the Donggebi granitoids could have originated by partial melting of a juvenile lower crust that involved some mantle components. Combined with the regional geological history, geochemistry of the Donggebi granitoids, and new isotopic age data, we thus propose that the Donggebi molybdenum deposit was formed in the Middle Triassic, and occurred in an intracontinental extension setting in eastern Tianshan.
DOI: 10.6084/m9.figshare.1312944
title: Purification and characterization of a highly efficient calcium-independent α-amylase from Talaromyces pinophilus 1-95

description: The manuscript was accepted by journal "PLoS ONE" under the title of 
"Purification and characterization of a highly efficient calcium-independent α-amylase from Talaromyces pinophilus 1-95", with a doi of 10.1371/journal.pone.0121531. The compressed file "submited to Figshare.rar" included five excel files, which were the primary dataset of the table from one to five, respectively.