cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/vpf3y9cbhf.1
title: Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

description: Polyrate is a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported. Polyrate can calculate the rate constants for both bimolecular reactions and unimolecular reactions, and it can be applied to reactions in the gas phase, liquid solution phase, or solid state and to reactions at gas–solid interfaces. Polyrate can perform VTST calculations on gas phase reactions with both tight and loose transition states. For tight transition states it uses the reaction path (RP) variational transition state theory developed by Garrett and Truhlar, and for loose transition states it uses variable reaction coordinate (VRC) variational transition state theory developed by Georgievskii and Klippenstein. The RP methods used for tight transition states are conventional transition state theory, canonical variational transition state theory (CVT), and microcanonical variational transition state theory (μVT) with multidimensional semiclassical approximations for tunneling and nonclassical reflection. For VRC calculations, rate constants may be calculated for canonical or microcanonical ensembles or energy and total angular momentum resolved microcanonical ensembles. Pressure dependent rate constants for elementary reactions can be computed using system-specific quantum RRK theory (SS-QRRK) with the information obtained from high pressure limit VTST calculation as input by using the SS-QRRK utility code. Alternatively, Polyrate 2023 may be interfaced with TUMME 2023 for a master equation treatment of pressure dependence or to obtain phenomenological rate constants for complex mechanisms. Potential energy surfaces may be analytic functions evaluated by subroutines, or they may be implicit surfaces defined by electronic structure input files or interface subroutines containing energies, gradients, and force constants (Hessians). For the latter, Polyrate can be used in conjunction with various interfaces to electronic structure programs for direct dynamics, and it has routines designed to make such interfacing straightforward. Polyrate supports six options for direct dynamics, namely (i) straight single-level direct dynamics, (ii) zero-order interpolated variational transition state theory (IVTST-0), (iii) first-order interpolated variational transition state theory (IVTST-1), (iv) interpolated variational transition state theory by mapping (IVTST-M), (v) variational transition state theory with interpolated single-point energies (VTST-ISPE), and (vi) variational transition state theory with interpolated optimized corrections (VTST-IOC). Polyrate can handle multistructural and torsional-potential anharmonicity in conjunction with the MSTor program.
DOI: 10.17632/6hn4spv4tb.1
title: Omar-f Hasan al.obaidy

description: Today, smart supply chains face different risks than ever before due to disturbances, natural disasters, and others. This study develops a new approach to dealing with smart supply chain risks inspired by business continuity that can meet the appropriate measures in the event of disruptions. The study first assesses and analyzes risks in order to identify disruptive incidents using the fuzzy risk matrix so that the organization can, in light of this, selection of risk treatment plans. The proposed framework takes advantage of the fuzzy inference system and the multi-criteria decision-making method to analyze uncertain information. Finally, the proposed framework has proven effective in dealing with smart supply chain risks and prioritizing them.
DOI: 10.17632/chxxhnnt4p.1
title: PotLib 2023: New version of a potential energy surface library for chemical systems

description: POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. When one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO2, CHN2O+, CH2O, CH2O2, CH3N2, CH3O, CH4, CH4Br, CH4Cl, CH4F, CH4O, CH4OCl, CH4OF, CH4OH, CH5, CH5+, CH5N, CH5O2, CH8O2, C2H2N2O, C2H2O, C2H4N, C2H4O4, C2H6Cl, C2H6F, C2H6H, C2H6O, C2H6OH, C2H7, C2O2, C3H4O2, C3H7NO, C6H6O, C6H6S, C7H8S, HBrCl, HCl2, HF2, HI2, HLiF, HNaF, HO2, HO3, HOBr, HSiO, H2Br, H2ClO, H2F, H2F2, H2FO, H2Na, H2O, H2O2, H2OBr, H3, H3Cl, H3ClN, H3ClO, H3N, H3O, H3O2, H3+, H3S, H4ClSi, H4N, H4NO, H4O2, H5GeO, H5Si, H7+, AlmHn, Aln, ArNO, K2Rb2, NO2, N2O, N2O2, N3, N4, O3, and O4.
DOI: 10.6084/m9.figshare.23542311
title: Crested capuchin occurrences

description: Table S1. Occurrence records of the crested capuchin monkey (<i>Sapajus robustus</i>). Only filtered records were used for building the species’ ecological niche models, along with their respective values for each of the five selected climatic variables. Climatic variables: Isothermality (BIO3), Temperature Seasonality (BIO4), Maximum Temperature of the Warmest Month (BIO5), Annual Precipitation (BIO12), and Precipitation of the Wettest Month (BIO13).
DOI: 10.6084/m9.figshare.23542311.v3
title: Crested capuchin occurrences

description: Table S1. Occurrence records of the crested capuchin monkey (<i>Sapajus robustus</i>). Only filtered records were used for building the species’ ecological niche models, along with their respective values for each of the five selected climatic variables. Climatic variables: Isothermality (BIO3), Temperature Seasonality (BIO4), Maximum Temperature of the Warmest Month (BIO5), Annual Precipitation (BIO12), and Precipitation of the Wettest Month (BIO13).
DOI: 10.6084/m9.figshare.23542311.v2
title: Crested capuchin occurrences

description: Table S1. Total and filtered occurrence records of the crested capuchin monkey (<i>Sapajus robustus</i>), including the values of the five selected climatic variables for the filtered occurrences.
DOI: 10.17632/cytrb8p42g.1
title: Short-range Early Phase COVID-19 Forecasting R-Project and Data

description: This R-Project and its data files are provided in support of ongoing research efforts for forecasting COVID-19 cumulative case growth at varied geographic granularities. All of the code and data files are provided to facilitate reproducibility of current research findings. Seven forecasting methods are evaluated with respect to their effectiveness at forecasting one-, three-, and seven-day cumulative COVID-19 cases, including: (1) a Naive approach; (2) Holt-Winters exponential smoothing; (3) growth rate; (4) moving average (MA); (5) autoregressive (AR); (6) autoregressive moving average (ARMA); and (7) autoregressive integrated moving average (ARIMA). This package is developed to be directly opened and run in RStudio by opening the provided R Project file. This code was developed using R version 3.6.3. This software generates the findings of the submitted article entitled "Short-range forecasting of coronavirus disease 2019 (COVID-19) during early onset at various levels of geographic granularity using seven different methods" using cumulative case counts reported by The New York Times up to April 22, 2020. This package provides two avenues for reproducing results: 1) Regenerate the forecasts from scratch using the provided code and data files and then run the analyses; or 2) Load the saved forecast data and run the analyses on the existing data License info can be viewed from the "License Info.txt" file. The "RProject" folder contains the RProject file which opens the project in RStudio with the desired working directory set. README files are contained in each sub-folder which provide additoinal detail on the contents of the folder. Copyright (c) 2020 Christopher J. Lynch and Ross Gore Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. Except as contained in this notice, the name(s) of the above copyright holders shall not be used in advertising or otherwise to promote the sale, use, or other dealings in this Software without prior written authorization.
DOI: 10.17632/cytrb8p42g.2
title: Short-range Early Phase COVID-19 Forecasting R-Project and Data

description: This R-Project and its data files are provided in support of ongoing research efforts for forecasting COVID-19 cumulative case growth at varied geographic levels. All code and data files are provided to facilitate reproducibility of current research findings. Seven forecasting methods are evaluated with respect to their effectiveness at forecasting one-, three-, and seven-day cumulative COVID-19 cases, including: (1) a Naïve approach; (2) Holt-Winters exponential smoothing; (3) growth rate; (4) moving average (MA); (5) autoregressive (AR); (6) autoregressive moving average (ARMA); and (7) autoregressive integrated moving average (ARIMA). This package is developed to be directly opened and run in RStudio through the provided RProject file. Code developed using R version 3.6.3. This software generates the findings of the article entitled "Short-range forecasting of coronavirus disease 2019 (COVID-19) during early onset at county, health district, and state geographic levels: Comparative forecasting approach using seven forecasting methods" using cumulative case counts reported by The New York Times up to April 22, 2020. This package provides two avenues for reproducing results: 1) Regenerate the forecasts from scratch using the provided code and data files and then run the analyses; or 2) Load the saved forecast data and run the analyses on the existing data License info can be viewed from the "License Info.txt" file. The "RProject" folder contains the RProject file which opens the project in RStudio with the desired working directory set. README files are contained in each sub-folder which provide additoinal detail on the contents of the folder. Copyright (c) 2020 Christopher J. Lynch and Ross Gore Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. Except as contained in this notice, the name(s) of the above copyright holders shall not be used in advertising or otherwise to promote the sale, use, or other dealings in this Software without prior written authorization.
DOI: 10.17632/cytrb8p42g.3
title: Short-range Early Phase COVID-19 Forecasting R-Project and Data

description: This R-Project and its data files are provided in support of ongoing research efforts for forecasting COVID-19 cumulative case growth at varied geographic levels. All code and data files are provided to facilitate reproducibility of current research findings. Seven forecasting methods are evaluated with respect to their effectiveness at forecasting one-, three-, and seven-day cumulative COVID-19 cases, including: (1) a Naïve approach; (2) Holt-Winters exponential smoothing; (3) growth rate; (4) moving average (MA); (5) autoregressive (AR); (6) autoregressive moving average (ARMA); and (7) autoregressive integrated moving average (ARIMA). This package is developed to be directly opened and run in RStudio through the provided RProject file. Code developed using R version 3.6.3. This software generates the findings of the article entitled "Short-range forecasting of coronavirus disease 2019 (COVID-19) during early onset at county, health district, and state geographic levels: Comparative forecasting approach using seven forecasting methods" using cumulative case counts reported by The New York Times up to April 22, 2020. This package provides two avenues for reproducing results: 1) Regenerate the forecasts from scratch using the provided code and data files and then run the analyses; or 2) Load the saved forecast data and run the analyses on the existing data Two related publications listed in "Related Links". License info can be viewed in "License Info.txt". The "RProject" folder contains the RProject file which opens the project in RStudio with the desired working directory set. README files in each sub-folder provide additional detail on each folders' contents. Copyright (c) 2020 Christopher J. Lynch and Ross Gore Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. Except as contained in this notice, the name(s) of the above copyright holders shall not be used in advertising or otherwise to promote the sale, use, or other dealings in this Software without prior written authorization.
DOI: 10.17632/wxf5b6xdz5.1
title: DNA damage induces nuclear envelope rupture through ATR-mediated phosphorylation of Lamin A/C, Kovacs et al

description: Imaging and western blot source data
DOI: 10.18434/mds2-3074
title: Meta Learning Paper Supplemental Code
DOI: 10.17632/y2px5tg92h.2
title: University of Ottawa Rolling-element Dataset – Vibration and Acoustic Faults under Constant Load and Speed conditions (UORED-VAFCLS) 

description: Each set of raw data is obtained at a constant nominal rotational speed and load. Four fault types are collected: inner race, outer race, ball, and cage (five of each type). A total of 20 bearings are tested, where each bearing has three states of data collection: healthy, developing fault, and faulty. As a result, 60 distinct sets of data are included. For all cases, data is collected at a sampling rate of 42,000 Hz for a total 10 seconds per set of data. Raw data is provided in the folders as comma separated values files (.csv), Excel files (.xlsx), and MATLAB files (.mat)

Spectrograms are created from the raw data by using the short-time Fourier transform (STFT), while using a Hanning window to convert the accelerometer and microphone values into 2D images. For each raw data file, 400 spectrogram images are created with a signal length of 512. A total of 24,000 spectrogram images are created, 12,000 images for each of the accelerometer and microphone data files. The processed data are provided in the zip files as portable network graphics files (.png).
DOI: 10.17632/y2px5tg92h.3
title: University of Ottawa Rolling-element Dataset – Vibration and Acoustic Faults under Constant Load and Speed conditions (UORED-VAFCLS) 

description: Each set of raw data is obtained at a constant nominal rotational speed and load. Four fault types are collected: inner race, outer race, ball, and cage (five of each type). A total of 20 bearings are tested, where each bearing has three states of data collection: healthy, developing fault, and faulty. As a result, 60 distinct sets of data are included. For all cases, data is collected at a sampling rate of 42,000 Hz for a total 10 seconds per set of data. Raw data is provided in the folders as comma separated values files (.csv), Excel files (.xlsx), and MATLAB files (.mat)

Spectrograms are created from the raw data by using the short-time Fourier transform (STFT), while using a Hanning window to convert the accelerometer and microphone values into 2D images. For each raw data file, 400 spectrogram images are created with a signal length of 512. A total of 24,000 spectrogram images are created, 12,000 images for each of the accelerometer and microphone data files. The processed data are provided in the zip files as portable network graphics files (.png).
DOI: 10.17632/gmz374n75n.1
title: U.S. Annual Firearms Manufacturing and Export Report: Aggregate Time Series Dataset 2000-2020

description: This dataset compiles yearly records from the Annual Firearms Manufacturing and Export Report (AFMER) published by the U.S. Bureau of Alcohol, Tobacco, Firearms and Explosives (ATF).  The records were digitized, cleaned, and merged by RDS key, indicating unique firearm manufacturing locations, across different firearm type, and across multiple years, from 2000-2020.  The result of this archival digitizing project is a dataset that enables researchers to compare trends in manufacturing over time and place.  Manufacturing locations that contributed over one percent of total manufactured firearms (2000-2020) were selected and georeferenced.  These 100 locations are included in the GIS database.
DOI: 10.17632/gmz374n75n.3
title: U.S. Annual Firearms Manufacturing and Export Report: Aggregate Time Series Dataset 2000-2021

description: This dataset compiles yearly records from the Annual Firearms Manufacturing and Export Report (AFMER) published by the U.S. Bureau of Alcohol, Tobacco, Firearms and Explosives (ATF). The records were digitized, cleaned, and merged by RDS key, indicating unique firearm manufacturing locations, across different firearm type, and across multiple years, from 2000-2021. The result of this archival digitizing project is a dataset that enables researchers to compare trends in manufacturing over time and place. Manufacturing locations that produced over 2500 manufactured firearms (2000-2021) were selected and georeferenced. These locations are included with XY values, suitable for use in a GIS database.
DOI: 10.17632/xp5dgvrxp8.1
title: Supplemental dataset: Soil DNA sequencing: Urea fertilization reduced soil bacterial and archaeal diversity in an integrated crop-livestock-forestry system in the Amazon

description: Supplemental dataset for soil bacterial and archaeal DNA sequencing that supports the article entitled "Urea fertilization reduced soil bacterial and archaeal diversity in an integrated crop-livestock-forestry system in the Amazon"
DOI: 10.17632/dhtrp945bn.1
title: Supplemental Materials for Joseph Merola et al. Efficacy And Safety Of Apremilast In Patients With Moderate-To-Severe Genital Psoriasis: Results From Discreet, A Phase 3 Randomized, Double-Blind, Placebo-Controlled Trial

description: Mendeley Supplemental Figures for Joseph Merola et al. Efficacy And Safety Of Apremilast In Patients With Moderate-To-Severe Genital Psoriasis: Results From Discreet, A Phase 3 Randomized, Double-Blind, Placebo-Controlled Trial. J Am Acad Dermatol. 2023.
DOI: 10.17632/dhtrp945bn.2
title: Supplemental Materials for Joseph Merola et al. Efficacy And Safety Of Apremilast In Patients With Moderate-To-Severe Genital Psoriasis: Results From Discreet, A Phase 3 Randomized, Double-Blind, Placebo-Controlled Trial

description: Mendeley Supplemental Figures for Joseph Merola et al. Efficacy And Safety Of Apremilast In Patients With Moderate-To-Severe Genital Psoriasis: Results From Discreet, A Phase 3 Randomized, Double-Blind, Placebo-Controlled Trial. J Am Acad Dermatol. 2023.
DOI: 10.17632/3wsmvgt7gr.1
title: Dataset on oxidative stress and lipid peroxidation in male rat induced by Chlorpyrifos and the protective effect of Rosmarinus Officinalis

description: Generally, pesticides are employed in various agricultural and animal farming. Exposure to the Chlorpyrifos pesticide causes several human disorders such as hepatic and nephrotoxicity. Rosemary extract (RME) is a natural antioxidant compound found in plants. The purpose of this study is to investigate the possible protective effect of RME on Chlorpyrifos-induced hepatic and nephrotoxicity. To achieve this purpose, the first step was focused on considering 30 male Wistar rats and dividing them into several categorises, including non-exposed rats, the CPF group that received CPF (13.5 mg/kg, i.p.), the rosemary group that received rosemary (100 mg/kg, gavage), rosemary at a concentration of 100 mg/kg body weight plus Chlorpyrifos (13.5 mg/kg body weight), and rosemary at a concentration of 200 mg/kg body weight plus Chlorpyrifos (13.5 mg/kg body weight). In this data article, the observation time interval was 30 days. Thus, the effect of rosemary extract was determined on two different doses (100 and 200 mg/kg). Rats were euthanized by light ether anesthesia after 24 hours of the last exposure, and the biochemical analyses were performed in the liver, kidney, and blood serum.