cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.15312083
title: Solvation Free Energies of Drug-like Molecules    via Fast-growth in Explicit Solvent: Assessment of the AM1-BCC,    RESP/HF/6-31G*, RESP/QM/
title: Work data for Solvation Free Energies of Drug-like Molecules    via Fast-growth in Explicit Solvent

description: Data for the paper "Solvation Free Energies of Drug-like Molecules   via Fast-growth in Explicit Solvent: Assessment of the AM1-BCC,   RESP/HF/6-31G*, RESP/QM/MM, and ABCG2 Fixed-charge Approaches"

DIRECTORIES

* bin/ : contains scripts to compute the solvation free energies from raw work data (see README inside).

* gromacs_mdp/: contains gromacs mdp files (see README inside)

* ABCG2/: contains work data for ABCG2 model

* AM1BCC/: contains work data for AM1BCC model

* HF-631G/: contains work data for HF-631G model

* QM-MM/: contains work data for QM-MM model

* EXP/: contains experimental data.

work data for the 11 compounds for the, e.g. ABCG2 protocol, are inthe directories ABCG2/*/wat and ABCG2/*/oct

DIRECTORY TREE 

├── ABCG2│   ├── 2PR│   │   ├── oct│   │   └── wat│   ├── 3MP│   │   ├── oct│   │   └── wat│   ├── ASP│   │   ├── oct│   │   └── wat│   ├── CIC│   │   ├── oct│   │   └── wat│   ├── DIA│   │   ├── oct│   │   └── wat│   ├── IMI│   │   ├── oct│   │   └── wat│   ├── KET│   │   ├── oct│   │   └── wat│   ├── NIT│   │   ├── oct│   │   └── wat│   ├── PRO│   │   ├── oct│   │   └── wat│   ├── Results│   ├── TER│   │   ├── oct│   │   └── wat│   └── TIO│       ├── oct│       └── wat├── AM1BCC│   ├── 2PR│   │   ├── oct│   │   └── wat│   ├── 3MP│   │   ├── oct│   │   └── wat│   ├── ASP│   │   ├── oct│   │   └── wat│   ├── CIC│   │   ├── oct│   │   └── wat│   ├── DIA│   │   ├── oct│   │   └── wat│   ├── IMI│   │   ├── oct│   │   └── wat│   ├── KET│   │   ├── oct│   │   └── wat│   ├── NIT│   │   ├── oct│   │   └── wat│   ├── PRO│   │   ├── oct│   │   └── wat│   ├── Results│   ├── TER│   │   ├── oct│   │   └── wat│   └── TIO│       ├── oct│       └── wat├── HF-631G│   ├── 2PR│   │   ├── oct│   │   └── wat│   ├── 3MP│   │   ├── oct│   │   └── wat│   ├── ASP│   │   ├── oct│   │   └── wat│   ├── CIC│   │   ├── oct│   │   └── wat│   ├── DIA│   │   ├── oct│   │   └── wat│   ├── IMI│   │   ├── oct│   │   └── wat│   ├── KET│   │   ├── oct│   │   └── wat│   ├── NIT│   │   ├── oct│   │   └── wat│   ├── PRO│   │   ├── oct│   │   └── wat│   ├── Results│   ├── TER│   │   ├── oct│   │   └── wat│   └── TIO│       ├── oct│       └── wat└── QM-MM    ├── 2PR    │   ├── oct    │   └── wat    ├── 3MP    │   ├── oct    │   └── wat    ├── ASP    │   ├── oct    │   └── wat    ├── CIC    │   ├── oct    │   └── wat    ├── DIA    │   ├── oct    │   └── wat    ├── IMI    │   ├── oct    │   └── wat    ├── KET    │   ├── oct    │   └── wat    ├── NIT    │   ├── oct    │   └── wat    ├── PRO    │   ├── oct    │   └── wat    ├── Results    ├── TER    │   ├── oct    │   └── wat    └── TIO        ├── oct        └── wat├── bin├── EXP├── gromacs_mdp
DOI: 10.5281/zenodo.15358487
title: Solvation Free Energies of Drug-like Molecules    via Fast-growth in Explicit Solvent: Assessment of the AM1-BCC,    RESP/HF/6-31G*, RESP/QM/
title: Work data for Solvation Free Energies of Drug-like Molecules    via Fast-growth in Explicit Solvent

description: Data for the paper "Solvation Free Energies of Drug-like Molecules   via Fast-growth in Explicit Solvent: Assessment of the AM1-BCC,   RESP/HF/6-31G*, RESP/QM/MM, and ABCG2 Fixed-charge Approaches"

DIRECTORIES

* bin/ : contains scripts to compute the solvation free energies from raw work data (see README inside).

* gromacs_mdp/: contains gromacs mdp files (see README inside)

* orac_input/: contains orac input  files (see README inside)

* ABCG2/: contains work data for ABCG2 model

* AM1BCC/: contains work data for AM1BCC model

* HF-631G/: contains work data for HF-631G model

* QM-MM/: contains work data for QM-MM model

* EXP/: contains experimental data.

work data for the 11 compounds for the, e.g. ABCG2 protocol, are inthe directories ABCG2/*/wat and ABCG2/*/oct
DOI: 10.15468/dl.xj7haa
title: Occurrence Download

description: A dataset containing 7028 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Micropogonias furnieri (Desmarest, 1823)",
 "Year is greater than or equal to 2019",
 "Year is less than or equal to 2025",
 "DecimalLatitude is greater than or equal to -60.0",
 "DecimalLatitude is less than or equal to 40.0",
 "DecimalLongitude is greater than or equal to -90.0",
 "DecimalLongitude is less than or equal to 55.0",
 "HasCoordinate is true"
 ]
}

 The dataset includes 7028 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019924-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z4ga2m
title: Occurrence Download

description: A dataset containing 1632622 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Spain",
 "IucnRedListCategory is one of (CR, EN, VU, NT)",
 "OccurrenceStatus is Present",
 "TaxonKey is Aves"
 ]
}

 The dataset includes 1632622 records from 163 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019918-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yq7c48
title: Occurrence Download

description: A dataset containing 1366 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is one of (MSB Amphibian and Reptile Collection (Arctos), Colección de Reptiles del Museo de Zoología QCAZ, Museum of Comparative Zoology, Harvard University, KUBI Herpetology Collection, Colección de Reptiles del Instituto de Investigación de Recursos Biológicos Alexander von Humboldt (IAvH-R), Colección Científica de Referencia Zoológica del Chocó - Herpetología, Colección de Herpetología del Instituto de Ciencias Naturales (ICN-MHN-Her), iNaturalist Research-grade Observations)",
 "TaxonKey is one of (Anolis agassizi Stejneger, 1900, Anolis apollinaris Boulenger, 1919, Anolis brooksi (Barbour, 1923), Anolis casildae Arosemena, Ibáñez & De Sousa, 1991, Anolis danieli Williams, 1988, Anolis fraseri Günther, 1859, Anolis frenatus Cope, 1899, Anolis ginaelisae (Lotzkat, Hertz, Bienentreu & Köhler, 2013), Anolis ibanezi Poe, Latella, Ryan & Schaad, 2009, Anolis insignis Cope, 1871, Anolis kathydayae Poe & Ryan, 2017, Anolis kunayalae Hulebak, Poe, Ibáñez & Williams, 2007, Anolis latifrons Berthold, 1846, Anolis limon Velasco & Hurtado-Gómez, 2014, Anolis maculigula Williams, 1984, Anolis maia (Batista, Vesely, Mebert, Lotzkat & Köhler, 2015), Anolis microtus Cope, 1871, Anolis mirus Williams, 1963, Anolis nemonteae Ayala-Varela, Valverde, Poe, Narváez, Yánez-Muñoz & Torres-Carvajal, 2021, Anolis parilis Williams, 1975, Anolis princeps Boulenger, 1902, Anolis purpurescens Cope, 1899, Anolis propinquus Williams, 1984, Anolis savagei Poe & Ryan, 2017, Anolis squamulatus Peters, 1863)"
 ]
}

 The dataset includes 1366 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019926-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15359059
title: Supporting material for: Extreme Environments of Latin America: Natural Laboratories for Astrobiology

description: This datasets contains the shapefiles used to create the map of extreme environments of South America.
DOI: 10.5281/zenodo.15359060
title: Supporting material for: Extreme Environments of Latin America: Natural Laboratories for Astrobiology

description: This datasets contains the shapefiles used to create the map of extreme environments of South America.
DOI: 10.15468/dl.qdpuk3
title: Occurrence Download

description: A dataset containing 2979788 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is South America",
 "OccurrenceStatus is Present",
 "TaxonKey is Psittaciformes"
 ]
}

 The dataset includes 2979788 records from 785 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019920-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.j2b23d
title: Occurrence Download

description: A dataset containing 26899 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Cannabis sativa L."
 ]
}

 The dataset includes 26899 records from 788 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019927-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/jzy-7sj-jjb
title: †Nummulites fichteli Michelotti, 1841

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/zke-y96-smh
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/7b2-1pd-k9d
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/v3g-j6j-9cq
title: Miliolida Delage & Hérouard, 1896

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/y00-4nl-nbe
title: †Orbitoclypeus nummuliticus (Gümbel, 1861)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/y53-k5d-eal
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/pnf-xfl-hg1
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/hk9-wlp-xfq
title: Globothalamea Pawlowski, Holzmann & Tyszka, 2013

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/kxa-d03-pyk
title: Amphistegina d'Orbigny, 1826

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/rff-erx-tyy
title: Amphistegina lessonii d'Orbigny in Deshayes, 1830

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wdb-cq0-ym0
title: Cycloclypeus carpenteri Brady, 1881

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/0yk-651-8aw
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/bmf-wzt-8ds
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/8kg-3z9-dv9
title: Animalia

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/crk-9pm-axz
title: Amphistegina d'Orbigny, 1826

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/p74-6vb-p9g
title: †Spiroclypeus Douvillé, 1905

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.uw8j4m
title: Occurrence Download

description: A dataset listing the 79 species recorded in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((5.98206 -17.27149,17.05298 -17.27149,17.05298 -6.18952,5.98206 -6.18952,5.98206 -17.27149))",
 "OccurrenceStatus is Present",
 "TaxonKey is Conidae"
 ]
}

 The dataset's 79 records were derived from 21 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012018-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17882/97287
title: DEMERSTOCK : Biological parameters of 7 species of demersal fish in Mayotte

description: The DEMERSTOCK project aims to provide biological data on seven species of demersal fish caught on the reefs of Mayotte, so that models can be used to assess stock status. The acquisition of data such as the size, weight, maturity stage and age of the individuals caught is essential for assessing the state of commercial fish populations and stocks. To carry out this study, the following species were selected on the basis of their importance in local fisheries: bluefin trevally (Caranx melampygus),  green jobfish (Aprion virescens), rusty jobfish (Aphareus rutilans), redmouth groupper (Aethaloperca rogaa), yellow-edged lyretail (Variola louti) and two deep-water red snapper (Etelis boweni and Etelis carbunculus). The project is based on collaboration with local fishermen and fishmongers to sample the defined species.
DOI: 10.17882/103015
title: ROCCHSED23 sediment dataset : contaminants (chemical contaminants, nutrients and microplastics) levels measured in mediterranean lagoon sediments

description: ROCCH, the French Chemical Contaminant Monitoring Network, regularly provides a new dataset for assessing the chemical quality status of French coastal waters. Concentrations of trace metal elements and organic compounds are measured in samples of marine surface sediments collected in the English Channel, Bay of Biscay and mediterranean lagoons, during 4 campaigns over a period of 6 years. Samples of fine sediment material, from 200 to 250 monitoring stations, are freeze-dried and sieved prior to analysis. The results are submitted to the international databases of Regional Sea Convention (OSPAR Convention for North East Atlantic and Barcelona Convention for Mediterranean) and diffused to public Stakeholders.
The ROCCHSED campaign (sediment component of the ROCCH programme), which took place in spring 2023, analysed around 140 historical chemical substances (metals, PAHs, etc.) and emerging substances (PBDEs, PFAS, etc.), measured nitrogen and phosphorus concentrations and counted microplastic particles in surface sediments sampled at around sixty points in twenty one lagoons in Occitanie, Bouches du Rhône and Corsica (France). Results were compared to references to evaluate chemical quality of the lagoon ecosystems.
DOI: 10.17882/103424
title: Air-Sea Interaction: Heat and Momentum Fluxes based on data records from the R/V Cornide de Saavedra around Spanish waters (2011-2013).

description: This dataset presents air-sea interaction fluxes derived from meteorological and sea surface (thermosalinometer) data collected between 2011 and 2013 aboard the R/V Cornide de Saavedra, which is currently decommissioned and was operated by the Spanish Institute of Oceanography (IEO).
The files contain sensible heat flux (SHFL) and latent heat flux (LHFL), both positive towards the atmosphere, as well as momentum fluxes (MOFL), representing wind stress directed towards the sea surface. These fluxes were computed using the bulk aerodynamic approximation (Large and Yeager, 2009), which combines atmospheric and oceanic measurements. Accordingly, the datasets also include meteorological and thermosalinometer data recorded along the vessel's trajectory, which are essential for these computations.
The meteorological variables used in the calculations include atmospheric pressure at sea level (ATMS), air temperature (DRYT), relative humidity (RELH), wind speed (WSPD), and total incident radiation (RDIN), which encompasses both longwave and shortwave components. Although RDIN is not directly involved in the flux calculations, it is included as it complements the ocean's heat storage balance alongside the flux variables.The sea surface temperature is stored as TEMP.
The monthly files are stored in Medar/Medatlas format (Lowry et al., 2024) with hourly resolution. They are named as follows: "29CS_YYYYMM.dat", where: "29CS" identifies the vessel (as per the C17 SeaDataNet vocabulary), "YYYY" represents the year, and "MM" indicates the month. The dataset has undergone quality control procedures in accordance with SeaDataNet guidelines (Schaap and Lowry, 2010). As per the Medar/Medatlas format, quality control flags are included in an additional column to supplement the described variables.
The calculation of air-sea interaction fluxes depends on the simultaneous availability of meteorological and thermosalinometer data. When the required variables are unavailable, the flux columns are omitted. However, the remaining experimental variables are preserved, as they provide independent scientific value, contributing to the interpretation of flux signs, trends, proportionality, and behavior.
DOI: 10.17882/103493
title: Conductivity-Temperature-Depth profiles in Curaçao

description: Here we present Conductivity-Temperature-Depth (CTD) observations of the leeward of the South Caribbean island of Curaçao. The data is used to characterize the heat content, stratification and turbulent length-scales of subsurface waters, near long-term monitoring stations of mesophotic coral reefs.
CTD profiles were collected at five locations, from April 12-25, 2023 in Curaçao. The sampling sites were offshore from the fringing reef, within 500m from long-term temperature monitoring sites: Playa Kalki, Boka Hulu, Coral Estate, Director's Bay and Oostpunt (https://github.com/pimbongaerts/monitoring). An RBRconcerto³ C.T.D instrument (RBR) equipped with dissolved oxygen (DO) profiled the water column using an electric fishing reel. Data were recorded at 2 Hz during 1 m.s-1 up- and down-casts, yielding a vertical resolution of ~0.5m. Data were averaged in 1m vertical bins.
DOI: 10.17882/103603
title: Needlefish morfological data

description: In this study, we aimed to clarify the taxonomic status of Belonidae species distributed in the Mediterranean Sea and the Black Sea by conducting detailed genetic and morphological markers. A total of 550 needlefish samples were caught between January 2022 and January 2024.  The data set used in the study contains a total of 171 sequences for the COI gene and 120 sequences for the 12s rRNA gene from different Belonidae species, including data from GenBank. Systematic analysis of needlefish species was investigated by using sequencing of mtDNA COI and 12s rRNA gene regions and morphological characters in the Turkish Marine Waters. A separate analysis of the two mitochondrial genes supported by morphological characters revealed that each species is grouped within itself. The genetic and morphological analyses showed that Belone belone acus and Belone belone euxini which are considered as the subspecies of Belone belone are not subspecies of the genus Belone and should be considered at the species level, Belone belone.  Belone svetovidovi is also considerably different from Belone belone and should be considered as a different species. T. acus imperialis, which is thought to be distributed in the Mediterranean Sea, is not a subspecies of Tylosorus acus and should be revised as Tylosorus imperialis which genetically differs from Tylosorus acus and also other Tylosorus species at the species level.
DOI: 10.17882/103855
title: Air-Sea Interaction: Heat and Momentum Fluxes based on data records from the R/V Ramon Margalef around Spanish waters (2013-2023).

description: This dataset presents air-sea interaction fluxes derived from meteorological and sea surface (thermosalinometer) data collected between 2013 and 2023 aboard the research vessel Ramon Margalef (RM) operated by the Spanish Institute of Oceanography (IEO; IEO-CSIC since 2022).
The files include sensible (SHFL) and latent (LHFL) heat  (positive towards the atmosphere), as well as momentum fluxes (MOFL, representing wind stress directed towards the sea surface). These were computed using the bulk aerodynamic approximation (Large and Yeager, 2009), which include atmospheric and oceanic measurements. Accordingly, the datasets also provide both meteorological and thermosalinometer data recorded along the vessel's trajectory, which are essential for these calculations.
Meteorological variables used for calculations include atmospheric pressure at sea level (ATMS), air temperature (DRYT), relative humidity (RELH), wind speed (WSPD), and total incident radiation (RDIN), which encompasses both longwave and shortwave components. Although RDIN is not directly used for flux calculations, it is included because it complements the heat storage balance of the ocean alongside the flux variables. The sea surface temperature is stored as TEMP.
The monthly files are stored in monthly Medar/Medatlas-format (Lowry et al., 2002). with hourly resolution. They are named as follows: "29RM_YYYYMM.dat", where "29RM" identifies the vessel (according to C17 SeaDataNet vocabulary),"YYYY" represents the year, and "MM" indicates the month. The dataset has undergone quality control procedures in accordance with SeaDataNet guidelines (Schaap and Lowry, 2010). As per the Medar/Medatlas format, quality control flags are included in an additional column to supplement the described variables
The calculation of air-sea interaction fluxes depends on the simultaneous availability of meteorological and thermosalinometer data. When the required variables are unavailable, the flux columns are omitted. However, the remaining experimental variables are preserved, as they provide independent scientific value, contributing to the interpretation of flux signs, trends, proportionality, and behavior.
DOI: 10.17882/103856
title: Air-Sea Interaction: Heat and Momentum Fluxes based on data records from the R/V Angeles Alvarino around Spanish waters (2013-2023)

description: This dataset presents air-sea interaction fluxes derived from meteorological and sea surface (thermosalinometer) data collected between 2013 and 2023 aboard the R/V Angeles Alvarino operated by the Spanish Institute of Oceanography (IEO; IEO-CSIC since 2022).
The files include sensible (SHFL) and latent (LHFL) heat  (positive towards the atmosphere), as well as momentum fluxes (MOFL, representing wind stress directed towards the sea surface). These were computed using the bulk aerodynamic approximation (Large and Yeager, 2009), which include atmospheric and oceanic measurements. Accordingly, the datasets also provide both meteorological and thermosalinometer data recorded along the vessel's trajectory, which are essential for these calculations.
Meteorological variables used for calculations include atmospheric pressure at sea level (ATMS), air temperature (DRYT), relative humidity (RELH), wind speed (WSPD), and total incident radiation (RDIN), which encompasses both longwave and shortwave components. Although RDIN is not directly used for flux calculations, it is included because it complements the heat storage balance of the ocean alongside the flux variables. The sea surface temperature is stored as TEMP.
The monthly files are stored in monthly Medar/Medatlas-format (Lowry et al., 2024). with hourly resolution. They are named as follows: "29AJ_YYYYMM.dat", where "29AJ" identifies the vessel (according to C17 SeaDataNet vocabulary),"YYYY" represents the year, and "MM" indicates the month. The dataset has undergone quality control procedures in accordance with SeaDataNet guidelines (Schaap and Lowry, 2010). As per the Medar/Medatlas format, quality control flags are included in an additional column to supplement the described variables
The calculation of air-sea interaction fluxes depends on the simultaneous availability of meteorological and thermosalinometer data. When the required variables are unavailable, the flux columns are omitted. However, the remaining experimental variables are preserved, as they provide independent scientific value, contributing to the interpretation of flux signs, trends, proportionality, and behavior.