cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n.1
title: C22H17N3O6
title: InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+

description: This dataset contains experimental data from a sample (InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      IR
      
      Others
      
      EA
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n/13cnmr
title: 13C NMR (, InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+)

description: dataset for 13C NMR
      
      13C NMR (125 MHz, CDCl3, ppm) δ = 167.0 (1C, CO2CH3), 166.3 (1C, CO2CH3), 155.6 (1C, Cq), 149.3 (1C, Cq), 149.1 (1C, Cq), 145.3 (1C, Cq), 142.3 (1C, Cq), 132.6 (1C, CH), 131.4 (1C, CH), 130.9 (3C, CH and Cq), 130.0 (1C, Cq), 129.3 (2C, CH), 125.0 (2C, CH), 124.1 (2C, CH), 117.5 (1C, CH), 52.7 (1C, CO2CH3), 52.5 (1C, CO2CH3). This spectrum contains impurities due to isomerization under the conditions of the measurement.
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n/1hnmr
title: 1H NMR (, InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+)

description: dataset for 1H NMR
      
      1H NMR (500 MHz, CDCl3, ppm) δ = 8.47 (d, 1H, J = 1.5 Hz, CH), 8.36–8.34 (m, 2H, CH), 8.28 (dd, 1H, J = 8.0 Hz, 1.5 Hz, CH), 8.15–8.13 (m, 2H, CH), 7.91–7.89 (m, 2H, CH), 7.71 (d, 1H, J = 8.0 Hz, CH), 7.56–7.54 (m, 2H, CH), 4.00 (s, 3H, CO2CH3), 3.98 (s, 3H, CO2CH3). This spectrum contains around 7% impurities due to isomerization under the conditions of the measurement.
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n/ea
title: EA (, InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+)

description: dataset for EA
      
      EA (C22H17N3O6): Calcd. C 63.01; H 4.09; N 10.02. Found. C 62.12; H 3.95; N 10.28.
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n/ir
title: IR (, InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+)

description: dataset for IR
      
      IR (ATR, ṽ) = 3004, 2948, 2842, 1716, 1606, 1525, 1433, 1341, 1283, 1105 cm–1.
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n/mass
title: Mass (, InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+)

description: dataset for Mass
      
      APCI (m/z): 420 (100) [M+H]+, 286 (27) [M+H–NC6H4NO2]+. HRMS–APCI (m/z): [M + H]+ Calcd. for C22H18N3O6, 420.1196; Found. 420.1185.
DOI: 10.14272/uyggccreqsuikk-wcwdxbqesa-n/others
title: Others (, InChI=1S/C22H17N3O6/c1-30-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)31-2)13-20(19)24-23-17-8-10-18(11-9-17)25(28)29/h3-13H,1-2H3/b24-23+)

description: dataset for Others
      
      UV-VIS (CH2Cl2), λmax = 274, 335 nm.
DOI: 10.21421/d2/rr5n1y
title: Phenotypic evaluation data of International Chickpea varietal trial (ICVT) - Desi Ranchi for Year 2015-16

description: This dataset contain the phenotypic data on Chickpea-desi improvement at Ranchi. The Chickpea breeding materials supplied by ICRISAT have been extensively used by Indian Chickpea breeding programs. These breeding materials directly or after further selections have led to release of 40 Chickpea cultivars in India. These cultivars have shown high impacts on the area and productivity of chickpea, particularly in southern and central India. Chickpea breeding program of ICRISAT supplied 2,669 samples of breeding materials, which included advanced breeding lines, varieties, segregating populations, marker assisted backcross lines, near isogenic lines and other genotypes for evaluation by partners during 2015-16. This phenotypic evaluation data was received from Ranchi. Trials from various locations were analyzed individually. Scientists can select entries for further evaluation and use them in the breeding programs based on the performance at respective locations.  Experiment location on Google Map
DOI: 10.5281/zenodo.2626443
title: Binary black-hole simulation SXS:BBH:1359

description: Simulation of a black-hole binary system evolved by the SpEC code.
DOI: 10.5281/zenodo.2626444
title: Binary black-hole simulation SXS:BBH:1360

description: Simulation of a black-hole binary system evolved by the SpEC code.
DOI: 10.5281/zenodo.2626445
title: Binary black-hole simulation SXS:BBH:1361

description: Simulation of a black-hole binary system evolved by the SpEC code.
DOI: 10.5281/zenodo.2626449
title: Binary black-hole simulation SXS:BBH:1363

description: Simulation of a black-hole binary system evolved by the SpEC code.
DOI: 10.18430/m36oaw
title: X-ray diffraction data for the crystal structure of a CRISPR Cas-related protein (6OAW)
DOI: 10.18430/m36oea
title: X-ray diffraction data for the crystal structure of HMCES SRAP domain in complex with longer 3' overhang DNA (6OEA)
DOI: 10.18430/m36oeb
title: X-ray diffraction data for the crystal structure of HMCES SRAP domain in complex with 3' overhang DNA (6OEB)
DOI: 10.5519/qd.kw6g2bxq
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.5286/isis.e.rb1900152
title: Commissioning tests of the new camerabox at IMAT

description: Aim of this proposal is that of testing the effective performances of the new high resolution camera box which has been produced for IMAT.The spatial resolution and the required aquisition times will be compared with those corresponding to the camera box already available.The results of this Commissioning test will be useful for planning future high resolution experiments and for evaluating the true opportunities which can be offered by the aquisition of a 4K sensor, actually under consideration at ISIS.
DOI: 10.5286/isis.e.rb1900152-1
title: Commissioning tests of the new camerabox at IMAT

description: Aim of this proposal is that of testing the effective performances of the new high resolution camera box which has been produced for IMAT.The spatial resolution and the required aquisition times will be compared with those corresponding to the camera box already available.The results of this Commissioning test will be useful for planning future high resolution experiments and for evaluating the true opportunities which can be offered by the aquisition of a 4K sensor, actually under consideration at ISIS.
DOI: 10.5286/isis.e.rb1910367
title: Pressure dependent magnetic structure characterization of the Q1D compound NaCr2O4

description: NaCr2O4 is a Q1D TMO that offers a rich range of properties from the view point of fundamental science as well as from the view point of applied science. Indeed on one hand NaCr2O4 shows unconventional colossal magnetoresistance, spin frustration of the zigzag chains, mixed valence, on the other hand it could also be a good candidate as a cathode material in batteries, because of its crystal structure with the Na-ion aligned along the 1D CrO6 channels (very similar to the famous battery cathode material LiFePO4). Indeed, parallel investigations of ion diffusion in this sample are already planned. To the best of our knowledge, a systematic pressure dependent neutron study of NaCr2O4 has never been performed, therefore our unexpected result obtained in a previous experiment (suppression of magnetic transition temperature) encouraged us to propose further investigations in this direction.
DOI: 10.5286/isis.e.rb1910367-1
title: Pressure dependent magnetic structure characterization of the Q1D compound NaCr2O4

description: NaCr2O4 is a Q1D TMO that offers a rich range of properties from the view point of fundamental science as well as from the view point of applied science. Indeed on one hand NaCr2O4 shows unconventional colossal magnetoresistance, spin frustration of the zigzag chains, mixed valence, on the other hand it could also be a good candidate as a cathode material in batteries, because of its crystal structure with the Na-ion aligned along the 1D CrO6 channels (very similar to the famous battery cathode material LiFePO4). Indeed, parallel investigations of ion diffusion in this sample are already planned. To the best of our knowledge, a systematic pressure dependent neutron study of NaCr2O4 has never been performed, therefore our unexpected result obtained in a previous experiment (suppression of magnetic transition temperature) encouraged us to propose further investigations in this direction.
DOI: 10.21421/d2/2z9ya4
title: Phenotypic evaluation data of International Chickpea varietal trial (ICVT) - Desi in Coimbatore for Year 2015-16

description: This dataset contain the phenotypic data on Chickpea-desi improvement at Coimbatore. The Chickpea breeding materials supplied by ICRISAT have been extensively used by Indian Chickpea breeding programs. These breeding materials directly or after further selections have led to release of 40 Chickpea cultivars in India. These cultivars have shown high impacts on the area and productivity of chickpea, particularly in southern and central India. Chickpea breeding program of ICRISAT supplied 2,669 samples of breeding materials, which included advanced breeding lines, varieties, segregating populations, marker assisted backcross lines, near isogenic lines and other genotypes for evaluation by partners during 2015-16. This phenotypic evaluation data was received from Coimbatore. Trials from various locations were analyzed individually. Scientists can select entries for further evaluation and use them in the breeding programs based on the performance at respective locations.  Experiment location on Google Map
DOI: 10.5286/isis.e.rb1900134
title: Pressure dependence of the crystal structure of the strongly correlated bilayer ruthenate Sr3Ru2O7

description: Ruthenium-oxides are important strongly correlated electron systems: the bilayer ruthenate Sr3Ru2O7 shows field-induced electronic order, while single-layer Sr2RuO4 is an exotic superconductor. Both are highly anisotropic bad metals: the resistivity of the conducting planes grows quasi-linearly up to the highest  temperatures, while the out-of-plane resistivity at first rises rapidly but then saturates around 100 K.  Neither behavior is understood.  In recent high pressure measurements we found a puzzling difference between these materials, and we observed a qualitative change in the c-axis resistivity of Sr3Ru2O7 around 5 GPa.  In order to understand and then publish this result we are proposing diffraction measurements from 0 to 8 GPa on powder samples of Sr3Ru2O7 to determine the lattice parameters and, especially, to characterize orthorhombic distortions, as a function of pressure.
DOI: 10.5286/isis.e.rb1900134-1
title: Pressure dependence of the crystal structure of the strongly correlated bilayer ruthenate Sr3Ru2O7

description: Ruthenium-oxides are important strongly correlated electron systems: the bilayer ruthenate Sr3Ru2O7 shows field-induced electronic order, while single-layer Sr2RuO4 is an exotic superconductor. Both are highly anisotropic bad metals: the resistivity of the conducting planes grows quasi-linearly up to the highest  temperatures, while the out-of-plane resistivity at first rises rapidly but then saturates around 100 K.  Neither behavior is understood.  In recent high pressure measurements we found a puzzling difference between these materials, and we observed a qualitative change in the c-axis resistivity of Sr3Ru2O7 around 5 GPa.  In order to understand and then publish this result we are proposing diffraction measurements from 0 to 8 GPa on powder samples of Sr3Ru2O7 to determine the lattice parameters and, especially, to characterize orthorhombic distortions, as a function of pressure.
DOI: 10.5286/isis.e.rb1910241
title: Uranyl carbonates under pressure

description: The recommended method for storage of spent nuclear fuels is in an underground repository for 100,000 years. Under the long timescales, containment will fail and radioactive elements will migrate through the environment. The chemistry involved must be thoroughly understood to develop robust safety cases. Whilst some progress has been achieved, there is very limited information on structural information on pressure changes; this is important as the depths of the repository suggests that this is an important factor. In this proposal we aim to examine the structural changes on a uranyl carbonate Na3K[UO2(CO3)3]. Carbonate ions are prevalent in the environment and control speciation and solubility, whilst there is an unusual interaction between the uranyl and alkali metal cations. Hydrogen bonding from the water is also important and neutron diffraction at high pressures is a unique probe.
DOI: 10.5286/isis.e.rb1910241-1
title: Uranyl carbonates under pressure

description: The recommended method for storage of spent nuclear fuels is in an underground repository for 100,000 years. Under the long timescales, containment will fail and radioactive elements will migrate through the environment. The chemistry involved must be thoroughly understood to develop robust safety cases. Whilst some progress has been achieved, there is very limited information on structural information on pressure changes; this is important as the depths of the repository suggests that this is an important factor. In this proposal we aim to examine the structural changes on a uranyl carbonate Na3K[UO2(CO3)3]. Carbonate ions are prevalent in the environment and control speciation and solubility, whilst there is an unusual interaction between the uranyl and alkali metal cations. Hydrogen bonding from the water is also important and neutron diffraction at high pressures is a unique probe.
DOI: 10.5286/isis.e.rb1910290
title: Determination of the structure of SiO2-rich aqueous fluids at high temperatures and pressures.

description: Many geological processes are governed by the migration of hot, mineral-rich water. These "hydrothermal" fluids are stable at high pressures and temperatures and are important in a range of processes that include ore-deposition and the dynamics and evolution of subduction zones at tectonic plate margins. Although silicate minerals such as quartz are completely insoluble at room pressure there is complete miscibility between water and SiO2 at high pressures and temperatures. yet despite this and despite the significance of these fluids no in situ diffraction measurements have been obtained. in this proposal we aim to provide the first measurement of the total structure factor in the simplified water-rock system (SiO2-D2O) at pressures of up to 2GPa and temperatures of 1400K made possible by recent developments in high pressure and high temperature experimental techniques at ISIS (PEARL)
DOI: 10.5286/isis.e.rb1910290-1
title: Determination of the structure of SiO2-rich aqueous fluids at high temperatures and pressures.

description: Many geological processes are governed by the migration of hot, mineral-rich water. These "hydrothermal" fluids are stable at high pressures and temperatures and are important in a range of processes that include ore-deposition and the dynamics and evolution of subduction zones at tectonic plate margins. Although silicate minerals such as quartz are completely insoluble at room pressure there is complete miscibility between water and SiO2 at high pressures and temperatures. yet despite this and despite the significance of these fluids no in situ diffraction measurements have been obtained. in this proposal we aim to provide the first measurement of the total structure factor in the simplified water-rock system (SiO2-D2O) at pressures of up to 2GPa and temperatures of 1400K made possible by recent developments in high pressure and high temperature experimental techniques at ISIS (PEARL)
DOI: 10.5286/isis.e.rb1970003
title: Study on the cascade de-excitation processes in muonic hydrogen atom

description: Muonic hydrogen is a bound state of a proton and a negative muon. It is an ideal system to study the bound-state QED effects and atomic scale phenomenon.When a muon stops in gaseous hydrogen, muonic hydrogen forms in highly excited states. The muonic hydrogen will be de-excited to the ground-state by several cascade processes such as the radiative transition, external Auger effect, Stark mixing, and Coulomb de-excitation. The proposed experiment aims to reveal the nature of cascade processes by measuring the muon spin polarization and the space-time distribution of muonic hydrogen. The pulsed negative muon beam irradiates a gas cell filled with hydrogen at 0.1 atm. A transverse magnetic field of 667 Gauss will be applied by using the magnet of CHRONUS spectrometer at RIKEN-RAL Port4. Decay electrons from muonic hydrogen atoms will be detected muon spin rotation will be observed.
DOI: 10.5286/isis.e.rb1970003-1
title: Study on the cascade de-excitation processes in muonic hydrogen atom

description: Muonic hydrogen is a bound state of a proton and a negative muon. It is an ideal system to study the bound-state QED effects and atomic scale phenomenon.When a muon stops in gaseous hydrogen, muonic hydrogen forms in highly excited states. The muonic hydrogen will be de-excited to the ground-state by several cascade processes such as the radiative transition, external Auger effect, Stark mixing, and Coulomb de-excitation. The proposed experiment aims to reveal the nature of cascade processes by measuring the muon spin polarization and the space-time distribution of muonic hydrogen. The pulsed negative muon beam irradiates a gas cell filled with hydrogen at 0.1 atm. A transverse magnetic field of 667 Gauss will be applied by using the magnet of CHRONUS spectrometer at RIKEN-RAL Port4. Decay electrons from muonic hydrogen atoms will be detected muon spin rotation will be observed.
DOI: 10.5519/qd.qo4s4wuo
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (408 records)
DOI: 10.5286/isis.e.rb1810601
title: Formation and Structural Properties of Non-Stoichiometric Molybdenum Hydride

description: There is significant renewed interest in the super-conductivity of hydrogen-rich materials ever since the reported superconductivity of H2S at 203 K . As a result there is widespread effort to find other hydrides which may possess similar physical properties. One area of research is that of the transition metal hydrides. Such hydrides are formed using pressurised hydrogen gas which increases its chemical potential (with more energy for chemical reactions to occur more readily). Such experiments are often performed in diamond anvil cell (DAC) devices, for which the sample volumes are typically less than 0.02 mm3. In this experiment we aim to perform such a synthesis with a volume which is more realistic for large scale production on a newly discovered hydride based on the molybdenum metal. In so ding will provide valuable information on the nature of bonding within these materials.
DOI: 10.5286/isis.e.rb1810601-1
title: Formation and Structural Properties of Non-Stoichiometric Molybdenum Hydride

description: There is significant renewed interest in the super-conductivity of hydrogen-rich materials ever since the reported superconductivity of H2S at 203 K . As a result there is widespread effort to find other hydrides which may possess similar physical properties. One area of research is that of the transition metal hydrides. Such hydrides are formed using pressurised hydrogen gas which increases its chemical potential (with more energy for chemical reactions to occur more readily). Such experiments are often performed in diamond anvil cell (DAC) devices, for which the sample volumes are typically less than 0.02 mm3. In this experiment we aim to perform such a synthesis with a volume which is more realistic for large scale production on a newly discovered hydride based on the molybdenum metal. In so ding will provide valuable information on the nature of bonding within these materials.
DOI: 10.5286/isis.e.rb1870039
title: mSR study of the Cu-spin correlation and superconductivity in the electron doped superconductor T-La1.8Eu0.2CuO4-xFx

description: The purpose of this mSR study is to investigate the volume fraction of antiferromagnetic (AF) ordered regions and the temperature where AF order is developed, TN, in the electron-doped high-Tc cuprate La1.8Eu0.2CuO4-xFx with the Nd2CuO4-type (so-called T-type) structure.  Recently, we succeeded in synthesizing undoped superconductor T'- La1.8Eu0.2CuO4 sample which has higher Tc ~ 24 K than the conventional T'-La1.8Eu0.2CuO4 samples with Tc ~ 15 K and 20 K.  Moreover, we also successfully synthesize the electron-doped T'-La1.8Eu0.2CuO4-yFy samples by the F-substitution.  Therefore, mSR measurements using these samples are expected to give us significant information on the relationship between the Cu-spin correlation and superconductivity in undoped T'-La1.8Eu0.2CuO4.  The information will be important to clarify the mechanism of the superconductivity in undoped T-Ln2CuO4.
DOI: 10.5286/isis.e.rb1870039-1
title: mSR study of the Cu-spin correlation and superconductivity in the electron doped superconductor T-La1.8Eu0.2CuO4-xFx

description: The purpose of this mSR study is to investigate the volume fraction of antiferromagnetic (AF) ordered regions and the temperature where AF order is developed, TN, in the electron-doped high-Tc cuprate La1.8Eu0.2CuO4-xFx with the Nd2CuO4-type (so-called T-type) structure.  Recently, we succeeded in synthesizing undoped superconductor T'- La1.8Eu0.2CuO4 sample which has higher Tc ~ 24 K than the conventional T'-La1.8Eu0.2CuO4 samples with Tc ~ 15 K and 20 K.  Moreover, we also successfully synthesize the electron-doped T'-La1.8Eu0.2CuO4-yFy samples by the F-substitution.  Therefore, mSR measurements using these samples are expected to give us significant information on the relationship between the Cu-spin correlation and superconductivity in undoped T'-La1.8Eu0.2CuO4.  The information will be important to clarify the mechanism of the superconductivity in undoped T-Ln2CuO4.
DOI: 10.5286/isis.e.rb1910162
title: Local structure studies in the pressure-induced order-disorder phase transition of barium titanate

description: BaTiO3 is often thought of as the classic example of a ferroelectric material, with a well-defined, widely-taught phase diagram. However, the nature of the ferroelectric phase transition in BaTiO3, often presented as a soft-mode phase transition, has been scrutinised and there is now growing evidence to suggest that the temperature dependent transition are more likely of order-disorder type.  Our recent total scattering study which used a novel symmetry-based approach for analysing the pair distribution functions has provided further unambiguous evidence in support of this order-disorder picture. As it is expect that the application of hydrostatic pressure will have an significant effect on the nature of correlations and disorder in BaTiO3, we propose to perform total scattering measurements on PEARL to study the local structure in the pressure induced tetragonal to cubic transition.