cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19786230
title: Base pairs with 4-amino-3-nitrobenzonitrile: comparison with the natural WC pairs. Dimer and tetramer forms, Infrared and Raman spectra, and several proposed antiviral modified nucleosides

description: Base pairs of 4-amino-3-nitrobenzonitrile (4A-3NBN) molecule with uracil, thymine and cytosine nucleobases were optimized and compared to natural Watson-Crick (WC) pairs. The slightly greater flexibility of the -NO<sub>2</sub> group of 4A-3NBN than the N3-H group of the natural nucleobases together with a noticeable higher dipole moment of its pairs can facilitate disruption of the DNA/RNA helix formation. Several new mutagenic modified nucleosides with 4A-3NBN and 3-amino-2-nitrobenzonitrile (3A-2NBN) were proposed as antiviral prodrugs and their base pairs optimized. The special characteristics of these prodrugs appear appropriated for their clinical use. The counterpoise (CP) corrected interaction energies of the base pairs were calculated and compared to the natural ones. The M06-2X DFT method was used for this purpose. The molecular structure of 4A-3NBN was analyzed in detail and the crystal unit cell was simulated by a tetramer form and eight dimer forms. The performance of the B3LYP, X3LYP and M06-2X methods was tested on the vibrational wavenumbers in the monomer, dimer and tetramer forms of 4A-3NBN. The observed IR and Raman bands were assigned according to the optimum dimer <i>II</i> form determined by B3LYP and by the tetramer form calculated by M06-2X, which is the expected unit cell that forms the crystal net. The two best scaling procedures were used. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.19786230.v1
title: Base pairs with 4-amino-3-nitrobenzonitrile: comparison with the natural WC pairs. Dimer and tetramer forms, Infrared and Raman spectra, and several proposed antiviral modified nucleosides

description: Base pairs of 4-amino-3-nitrobenzonitrile (4A-3NBN) molecule with uracil, thymine and cytosine nucleobases were optimized and compared to natural Watson-Crick (WC) pairs. The slightly greater flexibility of the -NO<sub>2</sub> group of 4A-3NBN than the N3-H group of the natural nucleobases together with a noticeable higher dipole moment of its pairs can facilitate disruption of the DNA/RNA helix formation. Several new mutagenic modified nucleosides with 4A-3NBN and 3-amino-2-nitrobenzonitrile (3A-2NBN) were proposed as antiviral prodrugs and their base pairs optimized. The special characteristics of these prodrugs appear appropriated for their clinical use. The counterpoise (CP) corrected interaction energies of the base pairs were calculated and compared to the natural ones. The M06-2X DFT method was used for this purpose. The molecular structure of 4A-3NBN was analyzed in detail and the crystal unit cell was simulated by a tetramer form and eight dimer forms. The performance of the B3LYP, X3LYP and M06-2X methods was tested on the vibrational wavenumbers in the monomer, dimer and tetramer forms of 4A-3NBN. The observed IR and Raman bands were assigned according to the optimum dimer <i>II</i> form determined by B3LYP and by the tetramer form calculated by M06-2X, which is the expected unit cell that forms the crystal net. The two best scaling procedures were used. Communicated by Ramaswamy H. Sarma
DOI: 10.5281/zenodo.8018020
title: Palaeoclimate Simulations for the Late Cenozoic (from Mutz et al. 2018)

description: <strong>Contents Description: (see more details in file header)</strong><br> The files contain means of several variables from a ECHAM5 palaeoclimate simulations. Details about the simulation are given in the file name and file header. For information about the simulation setup and boundary conditions, we refer the user to the associated publication.The simulation results are bundled into different packages. Variables included in data package p000:<br> - aprl: large scale precipitation<br> - aprc: convective precipitation<br> - temp2: 2m air temperature<br> - u10: zonal near surface wind speeds<br> - v10: meridional near surface wind speeds Variables included in data package p001:<br> - aprl: large scale precipitation<br> - aprc: convective precipitation<br> - aprt: total precipitation (large scale and convective)<br> - temp2: 2m air temperature<br> - tsurf: surface temperature<br> - srads: net surface solar radiation<br> - ahfl: latent heat flux<br> - evap: evaporation<br> - pe: potential evaporation<br> - q: specific humidity<br> - ws: soil wetness<br> - drain: drainage<br> - runoff: surface runoff and drainage<br> - u10: zonal near surface wind speeds<br> - v10: meridional near surface wind speeds In the package file names, <em>lterm</em> refers to long term monthly means, whereas <em>mm</em> refers to monthly means. <strong>Publication: (This is how the data should be cited.)</strong><br> Mutz S.G., Ehlers T. A., Werner M., Lohmann G., Stepanek C., Li J., (2018). Estimates of Late Cenozoic climate change relevant to Earth surface processes in tectonically active orogens. Earth Surface Dynamics. doi.org/10.5194/esurf-6-271-2018 <strong>Authors:</strong><br> Mutz S.G., Ehlers T. A., Werner M., Lohmann G., Stepanek C., Li J. <strong>License:</strong><br> This work is distributed under the Creative Commons Attribution 4.0 International License <strong>Format:</strong><br> netCDF (nc) <strong>File Names (nc):</strong> [<em>publication</em>]_[<em>experiment ID</em>]_[<em>package</em>]_[<em>means</em>].nc <em>experiment ID</em> usually a letter followed by 3-5 digits, e007_2 (pre-industrial), e008 (Mid-Holocene), e009 (Last Glacial Maximum), e010 (Pliocene) <em>package</em> p000 for selection of basic model variables, p001 for additional variables (constructed from other model variables) <em>mean</em> lterm for long term monthly means, mm for monthly means <strong>Correspondence:</strong><br> Sebastian G. Mutz (sebastian@sebastianmutz.com)
description: {"references": ["Mutz, S. G., Ehlers, T. A., Werner, M., Lohmann, G., Stepanek, C., and Li, J.: Estimates of late Cenozoic climate change relevant to Earth surface processes in tectonically active orogens, Earth Surf. Dynam., 6, 271\u2013301, https://doi.org/10.5194/esurf-6-271- 2018, 2018."]}
DOI: 10.5281/zenodo.8018019
title: Palaeoclimate Simulations for the Late Cenozoic (from Mutz et al. 2018)

description: <strong>Contents Description: (see more details in file header)</strong><br> The files contain means of several variables from a ECHAM5 palaeoclimate simulations. Details about the simulation are given in the file name and file header. For information about the simulation setup and boundary conditions, we refer the user to the associated publication.The simulation results are bundled into different packages. Variables included in data package p000:<br> - aprl: large scale precipitation<br> - aprc: convective precipitation<br> - temp2: 2m air temperature<br> - u10: zonal near surface wind speeds<br> - v10: meridional near surface wind speeds Variables included in data package p001:<br> - aprl: large scale precipitation<br> - aprc: convective precipitation<br> - aprt: total precipitation (large scale and convective)<br> - temp2: 2m air temperature<br> - tsurf: surface temperature<br> - srads: net surface solar radiation<br> - ahfl: latent heat flux<br> - evap: evaporation<br> - pe: potential evaporation<br> - q: specific humidity<br> - ws: soil wetness<br> - drain: drainage<br> - runoff: surface runoff and drainage<br> - u10: zonal near surface wind speeds<br> - v10: meridional near surface wind speeds In the package file names, <em>lterm</em> refers to long term monthly means, whereas <em>mm</em> refers to monthly means. <strong>Publication: (This is how the data should be cited.)</strong><br> Mutz S.G., Ehlers T. A., Werner M., Lohmann G., Stepanek C., Li J., (2018). Estimates of Late Cenozoic climate change relevant to Earth surface processes in tectonically active orogens. Earth Surface Dynamics. doi.org/10.5194/esurf-6-271-2018 <strong>Authors:</strong><br> Mutz S.G., Ehlers T. A., Werner M., Lohmann G., Stepanek C., Li J. <strong>License:</strong><br> This work is distributed under the Creative Commons Attribution 4.0 International License <strong>Format:</strong><br> netCDF (nc) <strong>File Names (nc):</strong> [<em>publication</em>]_[<em>experiment ID</em>]_[<em>package</em>]_[<em>means</em>].nc <em>experiment ID</em> usually a letter followed by 3-5 digits, e007_2 (pre-industrial), e008 (Mid-Holocene), e009 (Last Glacial Maximum), e010 (Pliocene) <em>package</em> p000 for selection of basic model variables, p001 for additional variables (constructed from other model variables) <em>mean</em> lterm for long term monthly means, mm for monthly means <strong>Correspondence:</strong><br> Sebastian G. Mutz (sebastian@sebastianmutz.com)
description: {"references": ["Mutz, S. G., Ehlers, T. A., Werner, M., Lohmann, G., Stepanek, C., and Li, J.: Estimates of late Cenozoic climate change relevant to Earth surface processes in tectonically active orogens, Earth Surf. Dynam., 6, 271\u2013301, https://doi.org/10.5194/esurf-6-271- 2018, 2018."]}
DOI: 10.7281/t1/umdmqk/fkmyvb
title: Documentation for Annual Surveys.zip

description: Consolidated documentation files associated with the Annual Surveys. Each Annual Survey file also includes copies of applicable documentation files for that year
DOI: 10.7281/t1/umdmqk/nngppx
title: Annual Survey 4.zip

description: Cross sectional dataset and documentation for the first annual survey conducted in 2016.
DOI: 10.7281/t1/umdmqk/5gdqcw
title: Annual Survey 3.zip

description: Cross sectional dataset and documentation for the first annual survey conducted in 2015.
DOI: 10.7281/t1/umdmqk/wmjxam
title: Annual Survey 1.zip

description: Cross sectional dataset and documentation for the first annual survey conducted in 2013.
DOI: 10.7281/t1/umdmqk/xb1qtf
title: Annual Survey 2.zip

description: Cross sectional dataset and documentation for the first annual survey conducted in 2014.
DOI: 10.5281/zenodo.7951581
title: Source code and data for aerosol emission and indirect feedback paper

description: A physics suite under development at NOAA’s Global System Laboratory (GSL) includes the aerosol-aware double moment Thompson-Eidhammer microphysics scheme (TH-E MP). This microphysics scheme uses two aerosol variables (water friendly (WFA) and ice friendly (IFA) aerosol number concentrations) to include interaction with some of the physical processes. In the original implementation, WFA and IFA depend on emissions derived from climatologies. In our approach, using the Common Community Physics Package (CCPP), we embedded sea-salt, dust, and biomass burning emission modules as well as anthropogenic aerosol emissions into the Unified Forecast System (UFS) to provide realistic aerosol emissions for these two variables. This represents a very simple approach with no additional tracer variables and therefore very limited additional computing cost. We then evaluate a comparison of simulations using the original TH-E MP approach, which derives the two aerosol variables using empirical emission formulas from climatologies (CTL) and simulations that use the online emissions (EXP). Aerosol Optical Depth (AOD) is derived from the 2 variables and appears quite realistic in the runs with online emissions when compared to analyzed fields. We find less resolved precipitation over Europe and North America from the EXP run, which represents an improvement compared to observations. Also interesting are moderately increased aerosol concentrations over Southern Ocean from the EXP run invigorating the development of cloud water and enhances the resolved precipitation in those areas. This study shows that a more realistic representation of aerosol emission may be useful when using double moment microphysics schemes.
DOI: 10.5281/zenodo.7951580
title: Source code and data for aerosol emission and indirect feedback paper

description: A physics suite under development at NOAA’s Global System Laboratory (GSL) includes the aerosol-aware double moment Thompson-Eidhammer microphysics scheme (TH-E MP). This microphysics scheme uses two aerosol variables (water friendly (WFA) and ice friendly (IFA) aerosol number concentrations) to include interaction with some of the physical processes. In the original implementation, WFA and IFA depend on emissions derived from climatologies. In our approach, using the Common Community Physics Package (CCPP), we embedded sea-salt, dust, and biomass burning emission modules as well as anthropogenic aerosol emissions into the Unified Forecast System (UFS) to provide realistic aerosol emissions for these two variables. This represents a very simple approach with no additional tracer variables and therefore very limited additional computing cost. We then evaluate a comparison of simulations using the original TH-E MP approach, which derives the two aerosol variables using empirical emission formulas from climatologies (CTL) and simulations that use the online emissions (EXP). Aerosol Optical Depth (AOD) is derived from the 2 variables and appears quite realistic in the runs with online emissions when compared to analyzed fields. We find less resolved precipitation over Europe and North America from the EXP run, which represents an improvement compared to observations. Also interesting are moderately increased aerosol concentrations over Southern Ocean from the EXP run invigorating the development of cloud water and enhances the resolved precipitation in those areas. This study shows that a more realistic representation of aerosol emission may be useful when using double moment microphysics schemes.
DOI: 10.5281/zenodo.8018152
title: anablepsoides_cearensis_decontamination_FSCR.fasta.gz

description: .
DOI: 10.5281/zenodo.8018151
title: anablepsoides_cearensis_decontamination_FSCR.fasta.gz

description: .
DOI: 10.13026/pq4z-4g10
title: KINECAL

description: The field of human action recognition has made great strides in recent years,
much helped by the availability of a wide variety of datasets that use Kinect
to record human movement. Conversely, progress towards using Kinect in
clinical practice has been hampered by the lack of appropriate data. In
particular, datasets that contain clinically significant movements and
appropriate metadata. This paper proposes a dataset to address this issue,
namely KINECAL. It contains the recordings of 90 individuals carrying out 11
movements, commonly used in the clinical assessment of balance. The dataset
contains relevant metadata, including clinical labelling, falls history and
postural sway metrics. In addition, the recordings were made in both the lab
and in informal settings.
DOI: 10.13026/z037-6191
title: KINECAL

description: The field of human action recognition has made great strides in recent years,
much helped by the availability of a wide variety of datasets that use Kinect
to record human movement. Conversely, progress towards using Kinect in
clinical practice has been hampered by the lack of appropriate data. In
particular, datasets that contain clinically significant movements and
appropriate metadata. This paper proposes a dataset to address this issue,
namely KINECAL. It contains the recordings of 90 individuals carrying out 11
movements, commonly used in the clinical assessment of balance. The dataset
contains relevant metadata, including clinical labelling, falls history and
postural sway metrics. In addition, the recordings were made in both the lab
and in informal settings.
DOI: 10.13026/8bsb-ch59
title: KINECAL

description: The field of human action recognition has made great strides in recent years,
much helped by the availability of a wide variety of datasets that use Kinect
to record human movement. Conversely, progress towards using Kinect in
clinical practice has been hampered by the lack of appropriate data. In
particular, datasets that contain clinically significant movements and
appropriate metadata. This paper proposes a dataset to address this issue,
namely KINECAL. It contains the recordings of 90 individuals carrying out 11
movements, commonly used in the clinical assessment of balance. The dataset
contains relevant metadata, including clinical labelling, falls history and
postural sway metrics. In addition, the recordings were made in both the lab
and in informal settings.
DOI: 10.13026/ky1q-3h26
title: KINECAL

description: The field of human action recognition has made great strides in recent years,
much helped by the availability of a wide variety of datasets that use Kinect
to record human movement. Conversely, progress towards using Kinect in
clinical practice has been hampered by the lack of appropriate data. In
particular, datasets that contain clinically significant movements and
appropriate metadata. This paper proposes a dataset to address this issue,
namely KINECAL. It contains the recordings of 90 individuals carrying out 11
movements, commonly used in the clinical assessment of balance. The dataset
contains relevant metadata, including clinical labelling, falls history and
postural sway metrics. In addition, the recordings were made in both the lab
and in informal settings.
DOI: 10.13026/vvkp-ct80
title: KINECAL

description: The field of human action recognition has made great strides in recent years,
much helped by the availability of a wide variety of datasets that use Kinect
to record human movement. Conversely, progress towards using Kinect in
clinical practice has been hampered by the lack of appropriate data. In
particular, datasets that contain clinically significant movements and
appropriate metadata. This paper proposes a dataset to address this issue,
namely KINECAL. It contains the recordings of 90 individuals carrying out 11
movements, commonly used in the clinical assessment of balance. The dataset
contains relevant metadata, including clinical labelling, falls history and
postural sway metrics. In addition, the recordings were made in both the lab
and in informal settings.
DOI: 10.6084/m9.figshare.23394074
title: Phytoplankton bloom indicators and the related environmental factors in Lake Dianchi (2000‒2021)

description: Long-term phenology (initiation, duration, and disappearance) and severity (area, and extent) of phytoplankton blooms in Lake Dianchi and the related environmental factors that for data analysis in “<strong>Urbanization shifts long-term phenology and severity of phytoplankton blooms in an urban lake through different pathways</strong>”. The meaning of the abbreviations in the data file is shown below: LST, land surface temperature; UR, urban area; VE, vegetation area; SO, soil area; TP, total phosphorus; TN, total nitrogen; WT, water temperature; RUEN, resource use efficiency of nitrogen; RUEP, resource use efficiency of phosphorus; RUE, resource use efficiency; AT, air temperature; WS, wind speed; SR, solar radiation; Prec., precipitation; IPB, initiation of PBs; DPB, duration of PBs; DiPB, disappearance of PBs; SBA, small-area blooms; MBA, medium-area blooms; LBA, large-area blooms.
DOI: 10.6084/m9.figshare.23394074.v1
title: Phytoplankton bloom indicators and the related environmental factors in Lake Dianchi (2000‒2021)

description: Long-term phenology (initiation, duration, and disappearance) and severity (area, and extent) of phytoplankton blooms in Lake Dianchi and the related environmental factors that for data analysis in “<strong>Urbanization shifts long-term phenology and severity of phytoplankton blooms in an urban lake through different pathways</strong>”. The meaning of the abbreviations in the data file is shown below: LST, land surface temperature; UR, urban area; VE, vegetation area; SO, soil area; TP, total phosphorus; TN, total nitrogen; WT, water temperature; RUEN, resource use efficiency of nitrogen; RUEP, resource use efficiency of phosphorus; RUE, resource use efficiency; AT, air temperature; WS, wind speed; SR, solar radiation; Prec., precipitation; IPB, initiation of PBs; DPB, duration of PBs; DiPB, disappearance of PBs; SBA, small-area blooms; MBA, medium-area blooms; LBA, large-area blooms.
DOI: 10.5281/zenodo.8018187
title: tachyeres_brachypterus_spades_01.fasta.gz

description: .
DOI: 10.5281/zenodo.8018186
title: tachyeres_brachypterus_spades_01.fasta.gz

description: .
DOI: 10.5281/zenodo.8018208
title: tachyeres_brachypterus_decontaminated_FSCR.fasta.gz

description: .
DOI: 10.5281/zenodo.8018207
title: tachyeres_brachypterus_decontaminated_FSCR.fasta.gz

description: .
DOI: 10.6084/m9.figshare.23400215
title: Seismicity catalog for the Montney play.

description: Seismicity catalog for the Montney play listing events that satisfy criteria for being induced by hydraulic fracturing. The columns show IDs, date/time, reported magnitude, latitude (degrees N), longitude (degrees E), source of information, location (province), distance to the closest HF well (km), longitude of closest well (degrees E), latitude of closest well (degrees N), time lag after completion of stimulation (days) <br>
DOI: 10.6084/m9.figshare.23400215.v1
title: Seismicity catalog for the Montney play.

description: Seismicity catalog for the Montney play listing events that satisfy criteria for being induced by hydraulic fracturing. The columns show IDs, date/time, reported magnitude, latitude (degrees N), longitude (degrees E), source of information, location (province), distance to the closest HF well (km), longitude of closest well (degrees E), latitude of closest well (degrees N), time lag after completion of stimulation (days) <br>
DOI: 10.6084/m9.figshare.23401133
title: List of well locations in the Montney play region of Alberta and British Columbia (January 2007 - April 1, 2022)

description: List of wells in the Montney play region, giving latitude (degrees), longitude (degrees), UTM easting, northing and zone, and date the well went on production.
DOI: 10.25345/c56970784
title: MassIVE MSV000092130 - Native Nanoproteomics Captures Structure and Dynamics of Endogenous Protein Complexes in Human Heart Tissue
title: To obtain a molecular-level understanding of biological processes, it is critical to perform structural characterization of protein complexes and their subunits directly from human tissues. Native top-down mass spectrometry (MS) has emerged as a complementary technique to traditional structural biology methods. Nonetheless, native top-down MS has primarily characterized recombinant or high-abundance protein complexes, as strategies to enrich and preserve low-abundance protein complexes from human tissues is lacking. Here we have developed a native nanoproteomics platform integrating peptide-functionalized nanoparticles to characterize low-abundance protein complexes with high-resolution native top-down MS. We then apply our native nanoproteomics strategy to enrich and structurally elucidate endogenous troponin (cTn) complexes directly from human heart tissue. Our results not only reveal the native complex assembly, post-translational modification landscape, and Ca2+ binding dynamics of the cTn complex but also enable us to propose a paradigm for structural and dynamical characterization of endogenous native protein complexes from human tissues.
DOI: 10.5281/zenodo.8018226
title: anas_georgica_spades_01.fasta.gz

description: .
DOI: 10.5281/zenodo.8018225
title: anas_georgica_spades_01.fasta.gz

description: .
DOI: 10.7281/t1/vaqp5n/9acryo
title: PoSHAN_earthquake_read_me.docx

description: Guidance to using PoSHAN datasets enclosed from the 2014 and 2016 survey years in the areas affected by the 2015 Nepal earthquake (MS Word version)
DOI: 10.7281/t1/vaqp5n/skuowl
title: PoSHAN_earthquake_read_me.pdf

description: Guidance to using PoSHAN datasets enclosed from the 2014 and 2016 survey years in the areas affected by the 2015 Nepal earthquake (PDF version)
DOI: 10.7281/t1/vaqp5n/afq9su
title: 2016 - Panel 4.zip

description: Contains the metadata, questionnaires, codebooks and datasets from the PoSHAN datasets from 2016 at the household, women and children’s levels
DOI: 10.7281/t1/vaqp5n/hpagpb
title: 2014 - Panel 2.zip

description: Contains the metadata, questionnaires, codebooks and datasets from the PoSHAN datasets from 2014 at the household, women and children’s levels