cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6075/j0q81bf2
title: Building 89, Model B89_22+F3473_02+F3477_02. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19866 (last level of plaster on F3473 NE plat) + F3477 (Eastern Platform) - U19870 (plaster) + F3474 - U19867 (small N bench - plaster)+ F3475 - U19868 (small S bench - plaster) + F3476 -U19869 (big S bench -platform) + U19863 (long cut on the floor - along west wall)
DOI: 10.6075/j0cr5rqv
title: Building 89, Model F3472_11. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19892 (hearth fill - clay purple gray) + U 19893 (post hole fill)
DOI: 10.6075/j0hh6hfk
title: Building 89, Model F3472_10. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19890 (hearth fill -purple charcoal deposit)
DOI: 10.6075/j0n87859
title: Building 89, Model F3472_09. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19889=U19884 (hearth external rim+hearth internal rim)
DOI: 10.6075/j00k26xn
title: Building 89, Model F3472_16+U30997. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30997 (spot fire cut) + U30987 (hearth infill)
DOI: 10.6075/j047488h
title: Building 89, Model F3472_13. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30964 (hearth's rim)
DOI: 10.6075/j0805107
title: Building 89, Model F3472_12. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19898 (hearth rim - rim of the hearth) +U19894 (post hole cut)
DOI: 10.6075/j0tt4pcw
title: Building 89, Model U19877. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U 19877 (first small burial infill)+hearth
DOI: 10.6075/j0zk5f3m
title: Building 89, Model U19874+U19879. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: NE Platform + U 19874 (last/first small burial infill) + U19879 (last/first big burial infill)
DOI: 10.6075/j03b5xj2
title: Building 89, Model F3484_05. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30930 burial cut
DOI: 10.6075/j02b8wf4
title: Building 89, Model U30900_Skeleton. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: Skeleton 30900 (infant skeleton)
DOI: 10.6075/j0639n4d
title: Building 89, Model U19897_N. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19897 burial infill north part
DOI: 10.6075/j09w0cvz
title: Building 89, Model U19896Bcut+U19897S+U30914Clust. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U 19896 (cut beneath skeleton in the south) + U 19897 (burial infill southern part)
DOI: 10.6075/j0m9071g
title: Building 89, Model F3484_01. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30929 (burial infill)
DOI: 10.6075/j0r20zrd
title: Building 89, Model F3472_18+U21906+U21907. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U21904 (dirty floor W of the hearth) + U21906 (hearth infill) +U21907 (external reinforcement of the N platform)
DOI: 10.6075/j0vt1qgt
title: Building 89, Model F3472_17 + U21901. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30999 (hearth rim) + U21900 (Hearth rim) + U21901 (Make Up+plaster on the North platform) +U21902 (Charcoal)
DOI: 10.6075/j0xk8czt
title: Building 89, Model U30910. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: This unit is localized in the bigger cut u.19891 and it could be interpreted as a burial fill. The layer is characterized by a brown colour, full of tiny inclusions of charcoal and plaster. Its consistency is mid compact and the bedding is massive. Digging we found a lot of bones, concentrated in the north-west corner and in the north-east corner. We also found little rings made of shell, obsidian, seeds and one stone, maybe a worked stone. Important to note is that we found a small fragment of red painted bone. Maybe belonging to a child skull. The unit was excavated by leaf trowel and the human remains kit.
DOI: 10.6075/j0p26wh3
title: Building 89, Model U30920. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30920 (bone cluster in the N part of the burial)
DOI: 10.6075/j0st7n7h
title: Building 89, Model U30913_Cluster. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U 30913 (bone cluster in the East part of burial)
DOI: 10.6075/j0bz64fz
title: Building 89, Model B89_07-U19807. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: POST EX 2011 - U19808 (Roomfill - all the NE quadrant + U18780 (the 2 separate quatrants along the west wall) + U18793 (central West small quadrant separating 18780) + U18793 SE (Southern quadrant by South Wall) + U19816 (room fill quadrant in the SW corner) =U19817 (room fill quadrant in the NW corner)
DOI: 10.6075/j0dr2sv7
title: Building 89, Model F3472_03. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19873 (hearth fill - charcoal)
DOI: 10.6075/j01g0jp5
title: Building 89, Model F3472_06. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19878 (hearth charcoal)
DOI: 10.6075/j0kh0kqb
title: Building 89, Model B89_38. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30961 (new cut) + U30966 (remaking of hearth rim) + U30967
DOI: 10.6075/j03f4n07
title: Building 89, Model B89_11. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19825 = U19824
DOI: 10.6075/j0765cqj
title: Building 89, Model B89_10. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19823 (from SW excavation limit to the bin - it covers U19824)+ U19824=19825(next model)
DOI: 10.6075/j05719dw
title: Building 89, Model F3472_05. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19875 (hearth plastered rim)
DOI: 10.6075/j090224m
title: Building 89, Model F3472_04. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19876 (heart fill - burned clay)
DOI: 10.6075/j09z9384
title: Building 89, Model B89_48. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30980 (hearth infill under U30964) + U30982 (hole infill under U30976) + U30984 (infill in the central platform) + U30983 (burial infill under U30979)
DOI: 10.6075/j0gq6w59
title: Building 89, Model B89_01. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: PRE EX 2011 - U18782 (pit fill in the SE corner of building) + U18785 (SW corner Room fill) = U18784 ( N roomfill)= U 18780 (SE roomfill) = U18781 (central west quadrant roomfill)
DOI: 10.6075/j0gh9g96
title: Building 89, Model F3484_02_U30927_Skeleton. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30927 (child skeleton) + U30928 (adult skeleton - still partially covered)
DOI: 10.6075/j0s180wm
title: Building 89, Model F3472_08+U19885. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19883 (hearth fill - dark charcoal) + U19885 (floor between bench and dirty floors)
DOI: 10.6075/j0ws8rmn
title: Building 89, Model F3472_07+U19881. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U19882 (hearth fill - burned clay) + U19881 (dirty floor)
DOI: 10.6075/j0736p8s
title: Building 89, Model F3484_04. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30928 (adult skeleton)
DOI: 10.6075/j0br8qkg
title: Building 89, Model F3484_03_U30928_Skeleton. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U30928 (adult skeleton ) + X2 (basket)
DOI: 10.6075/j0fj2f6t
title: Building 89, Model U19887_Skeleton. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: Skeleton 19887 (skeleton in the south part of the burial) + X1.U19897 (plaster polisher-ground stone)
DOI: 10.6075/j0k935x4
title: Building 89, Model U19886. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U 19886 (second big burial infill)
DOI: 10.6075/j0q23xng
title: Building 89, Model U19880. In Data from: Immersive Visualization and Curation of Archaeological Heritage Data: Çatalhöyük and the Dig@IT App

description: U 19880 (small burial cut )
DOI: 10.6075/j0ks6pzr
title: Data from: Absorption Spectra of Benzoic Acid in Water at Different pH and in the Presence of Salts: Insights from the Integration of Experimental Data and Theoretical Cluster Models. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: Publication Abstract: The absorption spectra of molecular organic chromophores in aqueous media are of considerable importance in environmental chemistry. In this work, the UV-vis spectra of benzoic acid (BA), the simplest aromatic carboxylic acid, in aqueous solutions at varying pH and in the presence of salts are measured experimentally. The solutions of different pH provide insights into the contributions from both the non-dissociated acid molecule and the deprotonated anionic species. The microscopic interpretation of these spectra is then provided by quantum chemical calculations for small cluster models of benzoic species (benzoic acid and benzoate anion) with water molecules. Calculations of the UV-vis absorbance spectra are then carried out for different clusters such as C6H5COOH·(H2O)n and C6H5COO−·(H2O)n, where n = 0–8. The following main conclusions from these calculations and the comparison to experimental results can be made: (i) the small water cluster yields good quantitative agreement with observed solution experiments; (ii) the main peak position is found to be very similar at different levels of theory and is in excellent agreement with the experimental value, however, a weaker feature about 1 eV to lower energy (red shift) of the main peak is correctly reproduced only by using high level of theory, such as Algebraic Diagrammatic Construction (ADC); (iii) dissociation of the BA into ions is found to occur with a minimum of water molecules of n = 8; (iv) the deprotonation of BA has an influence on the computed spectrum and the energetics of the lowest energy electronic transitions; (v) the effect of the water on the spectra is much larger for the deprotonated species than for the non-dissociated acid. It was found that to reproduce experimental spectrum at pH 8.0, additional continuum representation for the extended solvent environment must be included in combination with explicit solvent molecules (n ≥ 3); (vi) salts (NaCl and CaCl2) have minimal effect on the absorption spectrum and; (vii) experimental results showed that B-band of neutral BA is not sensitive to the solvent effects whereas the effect of the water on the C-band is significant. The water effects blue-shift this band up to ∼0.2 eV. Overall, the results demonstrate the ability to further our understanding of the microscopic interpretation of the electronic structure and absorption spectra of BA in aqueous media through calculations restricted to small cluster models.
DOI: 10.6075/j0rn367k
title: Data from: SN2 Reactions of N2O5 with Ions in Water: Microscopic Mechanisms, Intermediates, and Products. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: Publication Abstract: Dinitrogen pentoxide (N2O5) is an extremely important species in the chemistry of the atmosphere. Reactions of N2O5 greatly affect, either directly or indirectly, the concentrations of NO3, ozone, OH radicals, methane, and more. Of great importance are the heterogeneous reactions with Cl– and other anions, but a microscopic understanding of these reactions is not yet at hand. In this work, we employ ab initio molecular dynamics (AIMD) and other tools of computational chemistry to explore reactions of N2O5 with anions hydrated by 12 water molecules, in order to shed light on this important class of reactions. The ions investigated are Cl–, SO42–, ClO4–, and RCOO– (R = H, CH3, C2H5). The following main results are obtained: (i) all the reactions take place with an SN2 type mechanism, with a transition state that involves a contact ion pair (NO2+NO3–) that interacts strongly with water molecules. (ii) Reactions of a solvent separated nitronium ion (NO2+) are not observed in any of the cases. (iii) Recent experiments reported the suppression of ClNO2 formation from N2O5 reacting with salty water when sulfate or acetate ions are present. The results of the simulations provide an explanation for these findings in terms of competing reactions. (iv) Formation of novel intermediate species, such as (SO4NO2–) and RCOONO2, in these reactions is predicted. Finally, results suggest atomistic-level mechanisms for the reactions studied here provide interpretations for experimental findings and may be useful for the development of improved modeling of reaction kinetics in aerosol particles.
DOI: 10.6075/j03j3b5d
title: Data from: Temperature Dependence of Sea Spray Aerosol Production. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: Publication abstract: The dependence of sea spray aerosol (SSA) particle number concentrations (Np) and size distributions on water temperature (Tw) over the range 2-25°C was quantified for particles generated from both a marine aerosol reference tank (MART) and a miniature MART (miniMART). Four water types were considered: NaCl water, reef salt (RS) water, filtered and autoclaved reef salt (FARS), and filtered but not autoclaved seawater (NASW). For NaCl, RS, and FARS water the Np exhibited a moderate, monotonic increase with Tw, with a sensitivity of 1.0 – 3.3% °C-1. This contrasts with some previous laboratory studies that used alternative generation methods but is consistent with determinations and parameterizations that are based on ambient observations. Complementary experiments using a continuous plunging jet with FARS water yield the same Tw dependence as MART and miniMART experiments suggesting that differences in particle generation method cannot explain the different results here compared to literature studies. The number-weighted size distributions here consisted of two modes. The larger mode exhibited a stronger Tw-dependence, although the overall shape was relatively insensitive to Tw. The Tw-sensitivity of Np for actual seawater (NASW) differed from the other water types, exhibiting complex, irreproducible behavior due most likely to temporally evolving seawater composition. These observations provide new constraints and context for understanding the dependence of SSA production on water temperature and composition.
DOI: 10.6075/j0kk99b6
title: Data from: Highly accurate many-body potentials for simulations of N2O5 in water: benchmarks, development, and validation. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: All electronic structure calculations were performed with Gaussian 09 or Psi4 version 1.4a3 and standard basis sets as described in the README file and the manuscript.
description: Publication abstract: Dinitrogen pentoxide (N2O5) is an important intermediate in the atmospheric chemistry of nitrogen oxides. Although there has been much research, the processes that govern the physical interactions between N2O5 and water are still not fully understood at a molecular level. Gaining quantitative insight from computer simulations requires going beyond the accuracy of classical force fields, while accessing length scales and time scales that are out of reach for high-level quantum chemical approaches. To this end we present the development of MB-nrg many-body potential energy functions for simulations of N2O5 in water. This MB-nrg model is based on electronic structure calculations at the coupled cluster level of theory and is compatible with the successful MB-pol model for water. It provides a physically correct description of long-range many-body interactions in combination with an explicit representation of up to three-body short-range interactions in terms of multidimensional permutationally invariant polynomials. In order to further investigate the importance of the underlying interactions in the model, a TTM-nrg model was also devised. TTM- nrg is a more simplistic representation that contains only two-body short-range interactions represented through Born-Mayer functions. In this work an active learning approach was employed to efficiently build representative training sets of monomer, dimer and trimer structures, and benchmarks are presented to determine the accuracy of our new models in comparison to a range of density functional theory methods. By assessing binding curves, distortion energies of N2O5, and interaction energies in clusters of N2O5 and water, we evaluate the importance of two-body and three-body short-range potentials. The results demonstrate that our MB-nrg model has high accuracy with respect to the coupled cluster reference, outperforms current density functional theory models, and thus enables highly accurate simulations of N2O5 in aqueous environments.
DOI: 10.6075/j02n50t8
title: Data from: A Microfluidic Device for Automated High Throughput Detection of Ice Nucleation of Snomax®. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: Publication abstract: Measurement of ice nucleation (IN) temperature of liquid solutions at subambient temperatures has applications in atmospheric, protein crystallography, food storage and pharmaceutical sciences. We have developed a temperature-controlled microfluidic platform with on-chip temperature sensors and automated detection algorithms for high throughput IN studies in droplets. Our platform can generate a temperature gradient for achieving a specified cooling rate or a constant temperature using multiple temperature zones. Detection of freezing was automated using a pretrained deep neural network (DNN) to classify droplets into liquid or frozen classes. A polarized optical method based on intensity thresholding was also developed without the need for training. A case study of the two automated methods was performed using Snomax, an ideal ice nucleating particle (INP). Effects of aging and heat treatment of Snomax was studied with Fourier transform infrared spectroscopy and microfluidic platform to correlate secondary structure change of the IN protein in Snomax to IN temperature. It was found that aging at room temperature had a mild impact on the ice nucleation ability but heat treatment at 95°C had a more pronounced effect by reducing the ice nucleation onset temperature by 7°C and flattening the overall frozen fraction curve. Results also demonstrated that our setup can generate droplets at a rate of about 1500/min and requires minimal human intervention for DNN classification. The detection algorithms and experimental platform will be used in future studies of different INPs and homogeneous nucleation of pure water.
DOI: 10.6075/j0v40ssd
title: Data from: Airborne transmission pathway for coastal water pollution. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: Publication abstract: Each year, over one hundred million people become ill and tens of thousands die from exposure to viruses and bacteria from sewage transported to the ocean by rivers, estuaries, stormwater, and other coastal discharges. Water activities and seafood consumption have been emphasized as the major exposure pathways to coastal water pollution. In contrast, relatively little is known about the potential for airborne exposure to pollutants and pathogens from contaminated seawater. The Cross Surfzone/Inner-shelf Dye Exchange (CSIDE) study was a large-scale experiment designed to investigate the transport pathways of water pollution along the coast by releasing dye into the surfzone in Imperial Beach, CA. Additionally, we leveraged this ocean-focused study to investigate potential airborne transmission of coastal water pollution by collecting complementary air samples along the coast and inland. Aerial measurements tracked sea surface dye concentrations along 5+ km of coast at 2 m x 2 m resolution. Dye was detected in the air over land for the first two days during two of the three dye releases, as far as 668 m inland and 720 m downwind of the ocean. These coordinated water/air measurements, comparing dye concentrations in the air and upwind source waters, provide insights into the factors that lead to the water-to-air transfer of pollutants. These findings show that coastal water pollution can reach people through an airborne pathway and this needs to be taken into account when assessing the full impact of coastal ocean pollution on public health. This study sets the stage for further studies to determine the details and importance of airborne exposure to sewage-based pathogens and toxins in order to fully assess the impact of coastal pollution on public health.
DOI: 10.6075/j0sq90jd
title: Data from: Biologically Induced Changes in the Partitioning of Submicron Particulates Between Bulk Seawater and the Sea Surface Microlayer. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE)

description: MATLAB version: MATLAB2019b
description: Publication abstract: Studies over the last two decades have shown that submicron particulates (SMPs) can be transferred from the seawater into sea spray aerosol (SSA), potentially impacting SSA cloud seeding ability. This work reports the first concurrent bulk and sea surface microlayer (SSML) SMP (0.4 1.0 µm) measurements, made during two mesocosm phytoplankton blooms in a region removed from active wave breaking and bubble formation, providing insight into how biological and physicochemical processes influence seawater SMP distributions. Modal analyses of the SMP size distributions revealed contributions from multiple, biologically-related particulate populations that were controlled by the microbial loop. With negligible bubble scavenging occurring, SSML enrichment of SMPs remained low throughout both experiments, suggesting this process is vital for SMP enrichment in the SSML. Because many biological SMPs can induce ice formation in SSA, our findings are discussed in the context of SMP transfer into SSA and its potential importance for SSA ice nucleation.