cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wbyjclbfmqwpsq-oceacifdsa-n/13cnmr
title: 13C NMR (, InChI=1S/C24H22N2O4/c1-15-11-16(2)13-20(12-15)25-26-22-14-19(24(28)30-4)9-10-21(22)17-5-7-18(8-6-17)23(27)29-3/h5-14H,1-4H3/b26-25+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, CDCl3, ppm) δ = 21.4 (2C, CH3), 52.4 (CH3), 52.5 (CH3), 117.8 (CHAr), 121.4 (2C, CHAr), 129.1 (2C, CHAr), 129.6 (Cquart.), 130.8 (Cquart.), 131.0 (2C, CHAr), 131.0 (CHAr), 131.1 (CHAr), 133.4 (CHAr), 139.0 (2C, Cquart.), 142.8 (Cquart.), 143.7 (Cquart.), 149.9 (Cquart.), 153.0 (Cquart.), 166.6 (Cquart., COOCH3), 167.1 (Cquart., COOCH3).
DOI: 10.14272/wbyjclbfmqwpsq-oceacifdsa-n/1hnmr
title: 1H NMR (, InChI=1S/C24H22N2O4/c1-15-11-16(2)13-20(12-15)25-26-22-14-19(24(28)30-4)9-10-21(22)17-5-7-18(8-6-17)23(27)29-3/h5-14H,1-4H3/b26-25+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 2.38 (s, 6H, CH3), 3.96 (s, 3H, CH3), 3.98 (s, 3H, CH3), 7.12 (s, 1H, CHAr), 7.42 (s, 2H, CHAr), 7.57 (d, J = 8.2 Hz, 2H, CHAr), 7.66 (d, J = 8.0 Hz, 1H, CHAr), 8.12, (d, J = 8.1 Hz, 2H, CHAr), 8.20 (d, J = 8.1 Hz, 1H, CHAr), 8.38 (s, 1H, CHAr).
DOI: 10.14272/wbyjclbfmqwpsq-oceacifdsa-n/ir
title: IR (, InChI=1S/C24H22N2O4/c1-15-11-16(2)13-20(12-15)25-26-22-14-19(24(28)30-4)9-10-21(22)17-5-7-18(8-6-17)23(27)29-3/h5-14H,1-4H3/b26-25+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2947, 1719, 1604, 1429, 1375, 1278, 1226, 1192, 1169, 1142, 1112, 1023, 996, 961, 932, 909, 861, 840, 820, 780, 760, 743, 703, 685, 603, 577, 481, 383 cm–1.
DOI: 10.14272/wbyjclbfmqwpsq-oceacifdsa-n/mass
title: Mass (, InChI=1S/C24H22N2O4/c1-15-11-16(2)13-20(12-15)25-26-22-14-19(24(28)30-4)9-10-21(22)17-5-7-18(8-6-17)23(27)29-3/h5-14H,1-4H3/b26-25+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 403 (100) [M+H]+, 371 (14) [M−HOCH3]+, 269 (7), 166 (8).
DOI: 10.14272/wbyjclbfmqwpsq-oceacifdsa-n/mass.1
title: Mass (, InChI=1S/C24H22N2O4/c1-15-11-16(2)13-20(12-15)25-26-22-14-19(24(28)30-4)9-10-21(22)17-5-7-18(8-6-17)23(27)29-3/h5-14H,1-4H3/b26-25+)

description: dataset for Mass
      
      HRMS (C24H23N2O4): Calc.: 403.1652; Found: 403.1654.
DOI: 10.17632/h8mrgrhxtp.1
title: Data for: Experimental investigation on the boiling crisis post the flow instability in the channel with bypass

description: This file includes the wokrding conditions of this study.
DOI: 10.17632/mdkwzxbmkx.1
title: SWB Database

description: Survey with children in care in Portugal and Catalonia to measure subjective well-being
DOI: 10.17632/x9tkyw3cz5.2
title: Data for: The use of assay data as a foundation for a geometallurgical model – the case of the Thaba Chromite Mine, South Africa

description: Bushveld Complex, Chromitite, Geochemistry, Main Chemical Elements, Middle Groups, Lower Groups, Ultramafic, Layered Intrusion, LG-6, LG-6A, MG-1, MG-2
DOI: 10.17632/ztf49kn84t.2
title: Data for: LOWER EXTREMITY JOINT MOMENTS THROUGHOUT GAIT AT TWO SPEEDS MORE THAN 4 YEARS AFTER ACL RECONSTRUCTION

description: Data of joint moments of lower extremity three joints during gait stance phase. Data was normalised by body mass and interpoled in 101 points. The gait was performed in two speeds (prefered and 30% faster). Further details are in article methods.
DOI: 10.5286/isis.e.rb1720511
title: High real-space resolution study of the Na-O environment in sodium silicate glasses over a wide compositional range

description: The arrangement of atoms in crystalline solids is relatively easy to study and understand, because the atoms are arranged in layers. On the other hand, glasses, in which the atoms are not arranged in a crystalline fashion, are much more challenging to study and understand. In glasses, the atoms are arranged in a random network, and sodium silicates are the key glass system that underlies this concept. Neutron diffraction is one of the most useful probes of glass structure, and yet it has only been applied to sodium silicate glasses to a limited extent, due to difficulty of interpretation. We have perfected a method of overcoming this difficulty and we seek to perform a wide-ranging study of the structure of sodium silicate glasses to investigate a number of topics of current interest, including the environment of the sodium cations and the presence of free oxygen.
DOI: 10.5286/isis.e.rb1810212
title: Spin excitations in Cu3Zn(OH)6FBr under magnetic field

description: A Z2 topologically ordered quantum spin liquid (QSL) represents a ground state where gapped fractionalized excitations present. Recently, we have successfully synthesized kagome-lattice antiferromagnet Cu3Zn(OH)6FBr, which shows no magnetic order down to 20 mK, four orders smaller than the Curie-Weiss temperature obtained from high-temperature magnetic susceptibility. Moreover, inelastic neutron scattering measurements have shown that the S = 1 spin excitations have continuum with a gap of about twice of that for the S = 1/2 spinon excitations measured by NMR, which is consistent with the Z2 QSLs. We propose to further study the spin excitations in this system under magnetic field. Our results will further distinguish whether excitations in Cu3Zn(OH)6FBr are bosonic-like or fermion-like, which will significantly improve our understanding on the Z2 topological order in QSLs.
DOI: 10.5286/isis.e.rb1810247
title: The diffusion of benz[b]anthracene, triphenylene and coronene with Raney Ni

description: We plan to conduct experiments on the interaction of benz[b]anthracene, triphenylene and coronene on Raney Ni. The experiment aims at understanding the fundamental motions of these molecules on the nickel surface by QENS in conjunction with molecular dynamics studies. Similar molecules have been studied on graphite, but the only QENS study involving organic molecules on metals that the authors are aware of is their own. (See summary of previous beam time) We hope to provide new insights on the interaction of PAHs with catalysts.
DOI: 10.5286/isis.e.rb1810251
title: Spin-waves in GdPtBi

description: In the proposed experiment we intend to resolve the spin waves in GdPtBi, which is an outstanding representative of a novel class of magnets - topological antiferromagnets. In order to perform the INS experiment we have prepared Gd-160-enriched crystals of GdPtBi compound. Our main aim is to confirm and extend the model of exchange interactions in the compound by direct comparison of the measured low-energy magnon spectra with the linear spin-wave theory calculations.
DOI: 10.5286/isis.e.rb1810570
title: Determination of residual stresses during the heat treatment of polycrystalline diamond

description: Polycrystalline diamond (PCD) is a man-made diamond material used for drilling and machining operations. Its vastly superior hardness to any other material allows it to cut through challenging materials such as rock, high-strength metals and carbon fibre composites whilst itself wearing away very slowly. However, at high temperature, it suffers from mechanical breakdown as the heat causes some of the diamond to transform to graphite aided by cobalt metal which is left over within the PCD from manufacturing. This experiment will aim to accurately measure the stresses that are put on the remaining diamond when some of it transforms to graphite as it is heated and how this varies if you dissolve away the remaining cobalt with acid. The difference in stress between the horizontal and vertical directions in PCD will also be measured as it has previously been shown to be greater than zero.
DOI: 10.5286/isis.e.rb1810812
title: Studying the anomalous magnetic behaviour in Li3FeRuO5, Li3Ni2RuO6 and Li3NiRuO5

description: There is a lot of interest in Li based oxides that show potential to be used within cathode materials in batteries. However, in certain oxides, the addition of magnetic ions can increase the complex behaviour, where you have control over Li diffusion but also the magnetism. This proposal intends to focus on studying the magnetic phases of three different Li based oxides. Previous work has shown that the magnetic behaviour is rather complex and may show some glassy type behaviour, meaning the magnetism maybe strong dependent on the dynamics of the electronic moments. We seek to understand this and use muon spectroscopy to help unravel the novel behaviour of these compounds.
DOI: 10.17632/4wdj3b2t5g.1
title: Data from an experiment comparing restricted and elaborated feedback

description: Logs of student activity and diagnose and results of pre test and post test from a comparison of the effects of elaborated and restricted feedback in LogEx, a tool for teaching rewriting logical formulae.
DOI: 10.17632/kby42kyt5x.4
title: Levels of heavy metals in Swarna rice (Oryza sativa) grown in Dinajpur district of Bangladesh

description: Then rice sample was collected during Aman season (November-January, 2017) from nine different locations such as Sundarpur (SR01), Poyesh (SR02), Dhonigram (SR03) at Kaharol (25° 47′ 4.942″ N, 88° 35′ 46.593″ E), Teghra (SR04) , Kajihat (SR05), Kanchan (SR06) at Biral (25° 37′48.139″ N, 88° 33′ 20.75″ E, and Gabura (SR07), Kawgaon (SR08), Pulhat (SR09) at Sadar (25° 36′ 36.814″ N, 88° 38′ 59.403″ E) sub-districts in Dinajpur, Bangladesh.
DOI: 10.17632/yzzfp97m92.1
title: L2 lexical decision data

description: The dataset is used to evaluate the predictive power of different English frequency norms on L2 lexical processing data, which were drawn from the data of an L2 English lexical decision task (Chen et al., 2018) conducted among a group of L2 English learners in China. The dataset presented here includes the L2 mean RT and accuracy data for the 370-word stimuli in Chen et al. (2018), their length (including the number of letters, number of syllables), neighboorhood density scores (OLD), the raw corpus frequencies (KF, CELEX, BNC, COCA, ANC, SUBTLEX-UK, SUBTLEX-US, HAL, USENET, WORLDLEX, WORLDLEX-blog, WORLDLEX-Twitter, WORLDLEX-news, GoogleBooks-AmE, GoogleBooks-BrE), as well as the corresponding Zipf values (see van Heuven et al., 2014), and the subjective frequency ratings collected from L2 English learners in China.
DOI: 10.5286/isis.e.rb1800032
title: Measurement of ChipIr beam with RaySure and Zenith Monitors

description: RaySure and Zenith are radiation monitors designed to measure the mixed radiation environment in the atmosphere.  Each instrument has been deployed in flight and at ground spallation neutron facilities.  Data from the monitors in the new ChipIr beam line will be compared with other data sets to assess the new facility.
DOI: 10.5286/isis.e.rb1810313
title: Specific ion effects in molecular non-aqueous electrolytes

description: Specific-ion (Hofmeister effects) are ubiquitous whenever ions are dissolved in solution and are important in many research fields from chemistry, to biology and in materials science. However, to date, the overwhelming body of scientific work has focused on aqueous electrolytes, with little attention focused on ion solvation structures in molecular solvents other than water. In this proposal, I will examine specific ion effects in two common and industrially important non-aqueous solvents, ethylene carbonate and dimethyl sulfoxide, and compare the structures obtained to that determined for the neat solvents. This will elucidate the magnitude and nature of this phenomena for a much wider range of electrolytes than currently known and reciprocally, may shed new insight into water and the origin of its peculiar solvation.
DOI: 10.5286/isis.e.rb1810497
title: Deformation texture of advanced high-temperature structural materials

description: Interest and demand on increasing the application temperature of high temperature materials requires new and or improved materials and production processes to be developed. In this experiment, we will investigate the effect of deformation conditions on the crystallographic texture evolution in two such materials: a new Ni-based superalloys, and a novel two-phase high entropy alloy. The samples are taken from tensile specimens previously deformed in-situ at ENGIN-X at different temperatures. The proposed experiments are essential to understand the deformed microstructure in a comprehensive manner, and will be used as input for elasto-plastic self-consistent (EPSC) modelling of the in-situ tests, as well as validation data for these models.
DOI: 10.5286/isis.e.rb1810621
title: Heterogeneous hydrogenation in continuous flow followed by NMR and total neutron scattering - flow loading part 2

description: It has been estimated that 80-90 % of chemical processes use catalysis in at least one step of the production process. Their use increases the energy efficiency of the process (fewer resources needed), minimises production of undesired products (very often waste) and reduces pollution. Catalysts can be divided into two groups depending on whether a catalyst exists in the same phase as the reactants. Heterogeneous catalysts, i.e. multiphase systems, are almost four times more frequently used in industrial applications than homogeneous systems. Studying a heterogeneous catalytic process under operation is challenging, because it involves a complex combination of mass transport and surface chemistry processes (adsorption, desorption, chemical reaction). The aim of the proposed experiment is to investigate, for the first time, a heterogeneous reaction in continuous flow.
DOI: 10.5286/isis.e.rb1810629
title: Fundamentals of molecular self-assembly in deep eutectic solvents (DES)

description: Deep eutectic solvents (DES) are considered promising green solvents for future industrial formulations due to their biocompatibility, low cost, green production, and versatility as solvents. To fully unlock such potential, it is critical to understand molecular self-assembly of polymers and surfactants in DES, as they are ubiquitous in industrial formations - an area that is however currently little explored. Here, in collaboration with GSK Oral Health Division, we propose a first small-angle neutron scattering (SANS) study of self-assembled structures of ionic surfactants in glyceline, a DES. We will vary the surfactant molecular architecture (comparing cationic C12TAB and anionic SDS) as well as the surfactant concentration, and correlate these parameters with the structural information obtained.
DOI: 10.5286/isis.e.rb1810673
title: Unexplored Negative Thermal Expansion of Complex Metal Oxides that Exhibit Contraction Upon Lithiation

description: Negative thermal expansion (NTE), the phenomenon of a material contracting upon heating, is a relatively unique occurrence with practical applications and fundamental structure implications. The complex metal oxides in this work exhibit contraction upon incorporation of lithium, which enables high-rate performance and good cycle life in lithium-ion battery applications. That discovery led us to investigate their thermal expansion properties and initial measurements confirm that these materials also exhibit NTE. We propose to perform a detailed high-resolution in situ neutron diffraction study of thermal expansion in these complex metal oxide structures as a function of structure and composition.
DOI: 10.5286/isis.e.rb1810757
title: Lensing the triple-point of ferroelectric Ba(Ti0.8Zr0.2)O3−(Ba0.7Ca0.3)TiO3

description: We propose to study the phase diagram of a lead-free piezoelectric material consisting of a tricritical triple point where anomalous enhancement of the physical properties have been reported. For this purpose we would like to perform pair distribution function analyses as a function of composition and temperature in order to establish structural models based on atomistic information to explain the behavior of the measured properties. This will further help to derive generic structure-property connections and thereby to design efficient novel materials.
DOI: 10.5286/isis.e.rb1810799
title: Membrane-stacking Properties of Mutant Myelin Proteins

description: Myelin is the multilamellar structure that ensheaths axons and accelerates nervous impulses in the nervous system. The fine structure of myelin remains to be further characterized on the biomolecular scale. There are many myelin proteins that contribute to myelin membrane stacking and are involved in demyelinating diseases. We propose an experiment at the INTERneutron reflectometer, where the properties of these proteins can be investigated on supported stacked lipid bilayers. The proteins are disease mutant variants found in Charcot-Marie-Tooth neuropathy patients, . We started characterizing these proteins on INTER earlier this year, and the methods we use have been optimized before on SURF & D17 (ILL) reflectometers. We want to understand the impact of the mutations on the structural function of the protein. We therefore request an experiment of 5 days on the INTER reflectometer.
DOI: 10.5286/isis.e.rb1900001
title: Study of protein adsorption tuned via multivalent ions and the influence of surface charge by XRR and NR

description: Protein adsorption at solid-liquid interfaces plays a key role in biomedical technologies such as biosensors or biomaterials for medical implants. Despite considerable progress in this field there are still widely differing and even contradicting opinions on the driving force of protein adsorption at an interface. Protein adsorption to non-biological substrates is even less studied in the presence of multivalent ions. In bulk, globular proteins tuned by multivalent ions how a rich phase behaviour featuring re-entrant condensation and liquid-liquid phase separation (LLPS). This proposal aims to relate the complex bulk phase behaviour to adsorption at an interface and furthermore the interface properties to the adsorption behaviour. Through the joint XRR and NR protein adsorption study, we aim to obtain sufficient contrast variation to fully an analyse our isotope-sensitive system.
DOI: 10.17632/zjhhc2bm9p.1
title: Proteolytic dynamics of human 20S thymoproteasome

description: Fig. 2A For the sequencing of the cDNA band marked with an arrow in the Fig. 2A: - 12.12. 16 seq results_332.docx (outcome of the sequencing of the band, confirming that the band is indeed a the hPSMB11). - RT-PCR_PSMB11.docx (description of the protocol for the RT-PCR, which produced the samples shown in Fig.2A left panel). Fig. 2B From Orbitrap analysis: - trypsin-gel-sample: 161116_C55_1.mgf 161116_C55_2.mgf Fig. 2D Quantification of the beta5 and beta5t subunits in the purified C5.5 20S proteasome sample as shown in the Fig. 2D, by using Aqua peptides. (spot 42 belongs to PSMB5 and spot 69 to PSMB11) - 42_MS_1-1.cal - pmf_42_151324957637.txt - 42_MS_1.t2d - 69_MS_1-1.cal - 69_MS_1.t2d - pmf_69_151324958364.txt
DOI: 10.5286/isis.e.rb1520048
title: Influence of retained austenite stability on work-hardening of nano-structured bainitic steels

description: A new generation of nanostructured high-carbon, silicon-rich bainitic steels offer notable strength (2000 MPa), toughness (30 MPa m1/2) and ductility (30%) in both quasi-static and dynamic loading conditions. The excellent mechanical properties arise from the combination of very fine bainitic ferrite laths with average thickness of ~50 nm and retained austenite, which undergoes TRansformation Induced Plasticity (TRIP). Hence, the strengthening mechanism of these steels is governed by the microstructural characteristic of individual constituent phases and particularly the stability of retained austenite. The in-situ neutron diffraction technique will be combined with detail microstructure (EBSD) examination to obtain comprehensive information on transformation kinetics of retained austenite over a temperature range.
DOI: 10.5286/isis.e.rb1610468
title: Structural evolution and negative thermal expansion of Sr2IrO4

description: Sr2IrO4 is an important material in condensed matter physics, displaying a novel Jeff=½ Mott insulating state and being a rare comparative system for understanding the high temperature cuprate superconductors. We have already discovered a high temperature phase transition in this material along with negative thermal expansion over a wide temperature range. We plan further detailed studies across the entire thermal phase diagram to elucidate the details of the octahedral distortions which are critical to the electronic structure and magnetism in this material. In addition our study will provide rare details of negative thermal expansion in a Ruddlesden-Popper perovskite.
DOI: 10.5286/isis.e.rb1810337
title: Unravelling the origin of high-temperature magnetic bistability in dysprosocenium

description: In the last 25 years the highest blocking temperature TB achieved for the best performing molecular nanomagnets has only reached few K. The situation has recently changed abruptly, with observation of magnetic hysteresis at 60 K in the dysprosocenium nanomagnet. Magnetic measurements and ab initio calculations suggest that the origin of this astonishing increase in TB is related to the coupling of the molecular spin with the constrained metal-ligand vibrational modes. We propose to use MERLIN to measure the phonon density of states and CF excitations to understand the origin of the high-temperature magnetic bistability of dysprosocenium and model its relaxation dynamics.
DOI: 10.5286/isis.e.rb1810538
title: pH-control of swelling and charge neutralization of thin hydrogel films

description: Hydrogels are widely used in biomaterials science, much due to excellent protein resistance, and physicochemical properties similar to biological tissue. Charge neutrality is essential for protein resistance, and can be achieved with uncharged hydrophilic polymers, but also zwitterionic and other charge-compensated materials are effective in this respect. The presence of a large number of ionizable groups facilitate strong ionic hydration, reducing protein adsorption. However, the neutrality is pH-sensitive, and antifouling properties might not be retained if the pH is changed. We exploit this pH-sensitivity to develop coatings with pH-tuneable protein resistance, formed from layers of oppositely charged polymers. However, our understanding of the charge-neutralization, and the precise relation to polymer composition and intermixing is limited, and will be addressed in this study.
DOI: 10.5286/isis.e.rb1810687
title: Investigation of new phase, MnBi2, by in situ high-pressure neutron diffraction

description: Permanent magnets are essential for renewable energy technologies such as electric cars and wind turbines. Global demand for magnets is increasing, however, the elements used to make these permanent magnets are toxic to mine. The compound MnBi is a promising alternative to the currently used materials and contains elements that are abundant and non-toxic. I have successfully synthesized a second, similar compound, MnBi2, using high-pressure synthesis. The compound is not stable upon decompression, and so I propose to study it using in situ high-pressure neutron diffraction. This study will provide coincident structural and magnetic information on this new material. These magnetostructural correlations can be used to enhance the magnetic properties of MnBi, or to create new, stable materials with favorable magnetic properties.
DOI: 10.5286/isis.e.rb1810793
title: Closer to Reality: Studies of Mixed Organic Monolayer Ozonolysis at Atmospherically Relevant Temperature and Salinity Conditions

description: Films of various surface-active species are found on the surface of water bodies from the sea down to microscopic spray droplets. These films affect the properties of the water droplet and therefore have significant impact on atmospheric chemistry, meteorology, and, ultimately, climate science. Our work looks at films composed of mixtures of surfactants and compares their behaviour to that of pure films. We have very recently found distinct behaviour of single-component films at atmospherically relevant temperature and salinity conditions. For this beamtime we propose to study mixed films at atmospherically relevant temperatures and salinity conditions for the first time.