cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.23733909
title: data of autism - LM

description: data of High-methionine diet have positive effects in the VPA-induced autism spectrum disorder animal model <br>
DOI: 10.6084/m9.figshare.23733909.v1
title: data of autism - LM

description: data of High-methionine diet have positive effects in the VPA-induced autism spectrum disorder animal model <br>
DOI: 10.6084/m9.figshare.23723508.v1
title: Data set of the study entitled "Illuminating the English as a Foreign Language teaching odyssey: unveiling the professional identities of pre-service teachers"

description: The data set used for the study entitled "Illuminating the English as a Foreign Language teaching odyssey: unveiling the professional identities of pre-service teachers"
DOI: 10.5519/qd.ygs8obbq
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (32777 records)
DOI: 10.6084/m9.figshare.23733966
title: Effects of microbial agent and microbial fertilizer input on soil microbial community structure and diversity in a peanut continuous cropping system metagenomics of soil microbiome.zip

description: The data is comprised of the peanut rhizosphere soil microbiome. The microbial community dynamics and population are influenced by the microbial agent and microbial fertilizer and their input on soil microbial community structure and diversity in a peanut continuous cropping system.
DOI: 10.25345/c56d5pn1p
title: MassIVE MSV000092507 - Functional divergence of CYP76AKs shapes the chemodiversity of abietane-type diterpenoids in genus Salvia
title: The genus Salvia L. (Lamiaceae) comprises myriad distinct medicinal herbs, with terpenoids as one of their major active chemical groups. Abietane-type diterpenoids (ATDs), such as tanshinones and carnosic acids, are specific to Salvia and exhibit taxonomic chemical diversity among lineages. To elucidate how ATD chemical diversity evolved, we carried out large-scale metabolic and phylogenetic analyses of 71 Salvia species, combined with enzyme function, ancestral sequence and chemical trait reconstruction, and comparative genomics experiments. This integrated approach showed that the lineage-wide ATD diversities in Salvia were induced by differences in the oxidation of the terpenoid skeleton at C-20, which was caused by the functional divergence of the cytochrome P450 subfamily CYP76AK. These findings present a unique pattern of chemical diversity in plants that was shaped by the loss of enzyme activity and associated catalytic pathways.
DOI: 10.5281/zenodo.6621130
title: Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

description: A structure database of natural products in SDF format was created from the LOTUS database version 7 . This database is intended to facilitate the dereplication of natural products. The LOTUS database was described in this publication (free download). File 220525_frozen_metadata.csv was downloaded from the LOTUS database version 7 and the SMILES chains of the compounds were collected. The SMILES chains were translated to 2D chemical strucures using python scripts relying on the RDKit library. Each compound was associated to predicted <sup>13</sup>C NMR chemical shifts by means of an already reported procedure (free download). Each compound was also supplemented with metadata from file 220525_frozen_metadata.csv . Archive file acd_lotusv7.zip contains acd_lotusv7.sdf with 201,010 compound descriptions inside. The description of the first compound was copied in file firstmol.sdf and is provided for a quick inspection of the database content. The title line in firstmol.sdf is Q43656_2, meaning that more data about this compound may be found by searching in Wikidata for Q43656 and that the initial data was given by line 2 in file 220525_frozen_metadata.csv .
DOI: 10.5281/zenodo.7047760
title: Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

description: A structure database of natural products in SDF format was created from the LOTUS database version 7 . This database is intended to facilitate the dereplication of natural products. The LOTUS database was described in this publication (free download). File 220525_frozen_metadata.csv was downloaded from the LOTUS database version 7 and the SMILES chains of the compounds were collected. The SMILES chains were translated to 2D chemical strucures using python scripts relying on the RDKit library. Each compound was associated to predicted <sup>13</sup>C NMR chemical shifts by means of an already reported procedure (free download). Each compound was also supplemented with metadata from file 220525_frozen_metadata.csv . Archive file acd_lotusv7.zip contains acd_lotusv7.sdf with 201,010 compound descriptions inside. The description of the first compound was copied in file firstmol.sdf and is provided for a quick inspection of the database content. The title line in firstmol.sdf is Q43656_2, meaning that more data about this compound may be found by searching in Wikidata for Q43656 and that the initial data was given by line 2 in file 220525_frozen_metadata.csv . Archive file hose_lotusv7.zip contains hose_lotusv7.sdf with 201,021 compound descriptions inside, from the LOTUS database. The chemical shift values were predicted by means of the HOSE-code-based <sup>13</sup>C NMR chemical shifts predictor in nmrshiftdb2 . More details are given in the nmrshiftdb2 wiki and in a publication .
DOI: 10.5281/zenodo.7124055
title: Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

description: A structure database of natural products in SDF format was created from the LOTUS database version 9 . This database is intended to facilitate the dereplication of natural products. The LOTUS database was described in this publication (free download). File 220916_frozen_metadata.csv was downloaded from the LOTUS database version 9 and the SMILES chains of the compounds were collected. The SMILES chains were translated to 2D chemical structures using python scripts relying on the RDKit library. Each compound was associated to predicted <sup>13</sup>C NMR chemical shifts by means of an already reported procedure (free download). Each compound was also supplemented with metadata from file 220916_frozen_metadata.csv . Archive file acd_lotusv9.sdf.zip contains acd_lotusv9.sdf with 218,478 compound descriptions inside. The description of the first compound was copied in file firstmolv9.sdf and is provided for a quick inspection of the database content. The title line in firstmolv9.sdf is Q43656_2, meaning that more data about this compound may be found by searching in Wikidata for Q43656 and that the initial data was given by line 2 in file 220916_frozen_metadata.csv . File acd_lotusv9.sdf contains biological taxonomy data from file 220916_frozen_metadata.csv that were not exploited in acd_lotusv7. Sub-files dealing with a particular taxon can be easily produced now. Chemical shift calculations for <sup>13</sup>C nuclei using the HOSE code approach are available here for the compounds in acd_lotusv7.
DOI: 10.5281/zenodo.6621129
title: Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

description: A structure database of natural products in SDF format was created from the LOTUS database version 9 . This database is intended to facilitate the dereplication of natural products. The LOTUS database was described in this publication (free download). File 220916_frozen_metadata.csv was downloaded from the LOTUS database version 9 and the SMILES chains of the compounds were collected. The SMILES chains were translated to 2D chemical structures using python scripts relying on the RDKit library. Each compound was associated to predicted <sup>13</sup>C NMR chemical shifts by means of an already reported procedure (free download). Each compound was also supplemented with metadata from file 220916_frozen_metadata.csv . Archive file acd_lotusv9.sdf.zip contains acd_lotusv9.sdf with 218,478 compound descriptions inside. Archive file acd_lotusv9.NMRUDB.zip is a compressed version of acd_lotusv9.NMRUDB, itself created by importation of file acd_lotusv9.sdf in an ACD/Labs database file (new with version 0.0.4). The description of the first compound was copied in file firstmolv9.sdf and is provided for a quick inspection of the database content. The title line in firstmolv9.sdf is Q43656_2, meaning that more data about this compound may be found by searching in Wikidata for Q43656 and that the initial data was given by line 2 in file 220916_frozen_metadata.csv . Files acd_lotusv9.sdf acd_lotusv9.NMRUDB contain biological taxonomy data from file 220916_frozen_metadata.csv that were not exploited in acd_lotusv7. Sub-files dealing with a particular taxon can be easily produced now. Chemical shift calculations for <sup>13</sup>C nuclei using the HOSE code approach are available here for the compounds in acd_lotusv7.
DOI: 10.5281/zenodo.8175939
title: Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

description: A structure database of natural products in SDF format was created from the LOTUS database version 9 . This database is intended to facilitate the dereplication of natural products. The LOTUS database was described in this publication (free download). File 220916_frozen_metadata.csv was downloaded from the LOTUS database version 9 and the SMILES chains of the compounds were collected. The SMILES chains were translated to 2D chemical structures using python scripts relying on the RDKit library. Each compound was associated to predicted <sup>13</sup>C NMR chemical shifts by means of an already reported procedure (free download). Each compound was also supplemented with metadata from file 220916_frozen_metadata.csv . Archive file acd_lotusv9.sdf.zip contains acd_lotusv9.sdf with 218,478 compound descriptions inside. Archive file acd_lotusv9.NMRUDB.zip is a compressed version of acd_lotusv9.NMRUDB, itself created by importation of file acd_lotusv9.sdf in an ACD/Labs database file (new with version 0.0.4). The description of the first compound was copied in file firstmolv9.sdf and is provided for a quick inspection of the database content. The title line in firstmolv9.sdf is Q43656_2, meaning that more data about this compound may be found by searching in Wikidata for Q43656 and that the initial data was given by line 2 in file 220916_frozen_metadata.csv . Files acd_lotusv9.sdf acd_lotusv9.NMRUDB contain biological taxonomy data from file 220916_frozen_metadata.csv that were not exploited in acd_lotusv7. Sub-files dealing with a particular taxon can be easily produced now. Chemical shift calculations for <sup>13</sup>C nuclei using the HOSE code approach are available here for the compounds in acd_lotusv7.
DOI: 10.5281/zenodo.8176009
title: ESBMC-v7.3 evaluation

description: Evaluation for ESBMC-v7.3. Please follow the instructions in README to obtain the dataset, scripts and binaries.
DOI: 10.5281/zenodo.8176008
title: ESBMC-v7.3 evaluation

description: Evaluation for ESBMC-v7.3. Please follow the instructions in README to obtain the dataset, scripts and binaries.
DOI: 10.5517/ccdc.csd.cc2f1pdl
title: CCDC 2235949: Experimental Crystal Structure Determination

description: Related Article: Guangqian Ji, Qiaozhi Hou, Wenjuan Jiang,·Xiaochuan Li|2023|J.Fluorescence|33|1495|doi:10.1007/s10895-023-03171-w
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: 10.5519/qd.d1240f3p
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (6750 records)
DOI: 10.3886/e178881v1-140362
title: Dataset of an actual life-risk insurance portfolio

description: The anonymised data is related to the policies in force on December 31, 2009 in a portfolio of life-risk insurance policies corresponding to the year 2009 of a Spanish insurance company.The data sheet consists of 76,102 rows and 15 columns, with each row corresponding to a policy and each column to a variable
description: Policies in force in a portfolio of life-risk insurance policies of a Spanish insurance company.
description: face-to-face interview;
DOI: 10.5519/qd.p3x6lxrm
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (7166 records)
DOI: 10.5519/qd.n3ugda0s
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (4073 records)
DOI: 10.23729/f4669605-a553-4149-8fdd-8b7f6860ca33
title: Stable water isotopes (18O and 2H) of soil waters and groundwater at Pallas Kenttärova

description: Dataset includes isotopic values of soil water and groundwater samples collected from an experimental plot located at the Kenttärova hilltop, within the Pallas catchment. The locations of sampling profiles within the plot are displayed in EP_sketch.pdf image. The samples were collected between June 2019 and September 2020. The experimental plot was irrigated with 163.6 mm of deuterated water (mean weighted 2H value of 79.38 ± 5.3 ‰) during a 30-hour period in late August 2019 (Aug 27 16:00 h – Aug 29 22:00 h). Suction lysimeter soil water samples were obtained, if any water was available, from 2 profiles (S2 and S3) and three depths (5, 30 and 60 cm) by applying 600 kPa of suction. The samples were collected biweekly during 2019 and 2020 summer seasons, every 2 days during the 2020 snowmelt and hourly during the 30-hour irrigation period. Soil water samples from pan lysimeters, located at 35 cm depth in profiles S2 and S3, were collected concurrently with suction lysimeter soil water samples. Hand-held vacuum pump was used to extract the samples from 1 L sample collecting bottles. Groundwater samples were obtained from a 1.3 m deep groundwater well, located in profile S2. Groundwater was only sampled during the 30-hour irrigation period. Samples from surface water accumulated in ponds were collected opportunistically during the 30-hour irrigation period. Bulk soil water isotopic signal was obtained from the soil cores that were collected 4 times during the irrigation period, and 3 more times afterwards (September 2019, April 2020 and June 2020). Two replicate cores were collected each time, and all cores were sampled at 5 cm increments down to a 50 cm soil depth and at 10 cm increments from a 50–100 cm depth. Direct equilibration method was used to measure the isotopic composition of bulk soil water, using a cavity ring-down spectroscopy analyzer (Picarro L2140-i model, Picarro Inc., Santa Clara, CA, USA). The isotopic composition of liquid soil water samples (from groundwater, suction and pan lysimeters) was analyzed on the same Picarro device. Detailed description of isotopic analyses can be found in https://onlinelibrary.wiley.com/doi/10.1002/hyp.14811 (Laboratory analysis section).
DOI: 10.25592/uhhfdm.12927
title: Causal role of the angular gyrus in insight-driven memory reconfiguration

description: Maintaining an accurate model of the world relies on our ability to update memory representations in light of new information. Previous research on the integration of new information into memory mainly focused on the hippocampus. Here, we hypothesized that the angular gyrus, known to be involved in episodic memory and imagination, plays a pivotal role in the insight-driven reconfiguration of memory representations. To test this hypothesis, participants received continuous theta burst stimulation (cTBS) inhibiting the left angular gyrus or sham stimulation before gaining insight into the relationship between previously separate life-like animated events in a narrative-insight task. During this task, participants also underwent EEG recording and their memory for linked and non-linked events was assessed shortly thereafter. Our results show that cTBS to the angular gyrus decreased memory for the linking events and reduced the memory advantage for linked relative to non-linked events. At the neural level, cTBS-induced angular gyrus inhibition reduced centro-temporal coupling with frontal regions and abolished insight-induced neural representational changes for events linked via imagination, indicating impaired memory reconfiguration. Further, the cTBS group showed representational changes for non-linked events that resembled the patterns observed in the sham group for the linked events, suggesting failed pruning of the narrative in memory. Together, our findings demonstrate a causal role of the left angular gyrus in insight-related memory reconfigurations.
DOI: 10.25592/uhhfdm.12972
title: Augmentation of neuronal network plasticity in schizophrenia

description: Data (brain, behaviour, blood and glutamate) and code in R for statistical analysis of a longitudinal training study in which patients and healthy controls were randomly assigned to train with a 3D or 2D platformer game or read an E-book for 8 weeks, 30 minutes a day. Groups: patients with schizophrenia or schizoaffective disorder (N=59) and healthy participants (N=76). Brain measures: functional and structural measures, namely, functional connectivity and brain volume: overall grey matter volume, grey matter volume per ROI, functional connectivity between ROIs of the prefrontal-hippocampal network. Scores: the positive and negative syndrome scale (PANSS), perceived mental health recovery (RAS), MATRICS consensus cognitive battery, tunnel task, blood biomarkers (BDNF), glutamate, Olanzapin equivalent, gender, age, education, game difficulty and game fun.
DOI: 10.25592/uhhfdm.12971
title: Augmentation of neuronal network plasticity in schizophrenia

description: Data (brain, behaviour, blood and glutamate) and code in R for statistical analysis of a longitudinal training study in which patients and healthy controls were randomly assigned to train with a 3D or 2D platformer game or read an E-book for 8 weeks, 30 minutes a day. Groups: patients with schizophrenia or schizoaffective disorder (N=59) and healthy participants (N=76). Brain measures: functional and structural measures, namely, functional connectivity and brain volume: overall grey matter volume, grey matter volume per ROI, functional connectivity between ROIs of the prefrontal-hippocampal network. Scores: the positive and negative syndrome scale (PANSS), perceived mental health recovery (RAS), MATRICS consensus cognitive battery, tunnel task, blood biomarkers (BDNF), glutamate, Olanzapin equivalent, gender, age, education, game difficulty and game fun.
DOI: 10.5281/zenodo.7946650
title: Decaying Turbulence in Molecular Clouds

description: <strong>Introduction</strong> This data release contains a suite of 15 AREPO simulations of a spherical molecular clouds of mass \(M=10^4\text{M}_\odot\) and radius \(R \approx 9\text{pc}\) seeded with different types of decaying turbulence. The initial conditions for each simulation are different, with different turbulent modes: mixed turbulence, purely compressive, and purely solenoidal; and different Virial ratios: gravitationally underbound and overbound clouds. <strong>Simulations</strong> Each of the .zip archives contains a simulation. The simulation name is as follows: <em>&lt;Turbulent mode&gt;&lt;RNG seed&gt;&lt;Virial ratio&gt;</em> where: Turbulent mode can be: M = mixed, C = compressive, S = solenoidal. RNG seed used to generate the turbulence can be: 26, 57 and 90. The Virial ratio can be: <em>none</em> = Virial equilibrium (\(\alpha_\text{vir}=1.0 \)), O = overbound (\(\alpha_\text{vir}=0.6\)), U = underbound (\(\alpha_\text{vir}=2.0\)). Each simulation consists of: Four simulation snapshots, which are AREPO binary files, corresponding to the four epochs of interest: when total mass in sinks/stars is \(250\text{M}_\odot\), \(500\text{M}_\odot\), \(750\text{M}_\odot\), \(1000\text{M}_\odot\). Four density grids, corresponding to the four snapshots, which are ray-casted from the AREPO simulations. Four filament networks identified in the density grids using the tool DisPerSE. <strong>Reading in the files</strong> The simulations are easily read and analyzed using the code released as part of our study, called \(\texttt{fiesta}\): fiesta-astro.readthedocs.io. <strong>Supplementary content</strong> The data release also contains two animations: 2D_temporal_animation.mp4 and 3D_sinkepoch_animation.mp4, which are useful for visualizations the simulations.
DOI: 10.5281/zenodo.8176097
title: Decaying Turbulence in Molecular Clouds

description: <strong>Introduction</strong> This data release contains a suite of 15 AREPO simulations of a spherical molecular clouds of mass \(M=10^4\text{M}_\odot\) and radius \(R \approx 9\text{pc}\) seeded with different types of decaying turbulence. The initial conditions for each simulation are different, with different turbulent modes: mixed turbulence, purely compressive, and purely solenoidal; and different Virial ratios: gravitationally underbound and overbound clouds. <strong>Simulations</strong> Each of the .zip archives contains a simulation. The simulation name is as follows: <em>&lt;Turbulent mode&gt;&lt;RNG seed&gt;&lt;Virial ratio&gt;</em> where: Turbulent mode can be: M = mixed, C = compressive, S = solenoidal. RNG seed used to generate the turbulence can be: 26, 57 and 90. The Virial ratio can be: <em>none</em> = Virial equilibrium (\(\alpha_\text{vir}=1.0 \)), O = overbound (\(\alpha_\text{vir}=0.6\)), U = underbound (\(\alpha_\text{vir}=2.0\)). Each simulation consists of: Four simulation snapshots, which are AREPO binary files, corresponding to the four epochs of interest: when total mass in sinks/stars is \(250\text{M}_\odot\), \(500\text{M}_\odot\), \(750\text{M}_\odot\), \(1000\text{M}_\odot\). Four density grids, corresponding to the four snapshots, which are ray-casted from the AREPO simulations. Four filament networks identified in the density grids using the tool DisPerSE. <strong>Reading in the files</strong> The simulations are easily read and analyzed using the code released as part of our study, called \(\texttt{fiesta}\): fiesta-astro.readthedocs.io. <strong>Supplementary content</strong> The data release also contains two animations: 2D_temporal_animation.mp4 and 3D_sinkepoch_animation.mp4, which are useful for visualizing the simulations.