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Tetraethylammonium tetrachloroferrate (III)
No full textInelastic Neutron Scattering spectrum of Tetraethylammonium tetrachloroferrate (III), C8Cl4FeH20N, measured on the TOSCA instrument.
N(C2H5)4FeCl
N,N'-Methylenebisacrylamide
No full textInelastic Neutron Scattering spectrum of N,N'-Methylenebisacrylamide, C7H10N2O2, measured on the TOSCA instrument.
N-[(Prop-2-enoylamino)methyl]prop-2-enamid
Leucine
No full textInelastic Neutron Scattering spectrum of Leucine, (CH3)2CHCH2CH(NH2)CO2H, measured on the TOSCA instrument.
2-Amino-4-methylpentanoic aci
Adsorption of simple gases into the porous glass MCM-41
No full textGudrun and EPSR input and output data files for the paper "Adsorption of simple gases into the porous glass MCM-41" by Alan K Soper and Daniel T Bowron, to be published in J. Chem. Phys., 202
Input paramters and synthetic data for x-ray spectra deconvolution from linear absorption spectrometer via analytically reduced minimisation routine
Get PDFThe data associated with this paper is as follows; the input parameters used to benchmark the analysis routine, the code necessary to generate this input spectra and the reconstructed parameters from which the analysis routine is benchmarked and the mathematica notebook outlining the derivation of the reconstruction equations. The core analysis routine is not provided.
The readme for each file is included as a file and contains detailed information on python libraries used for the code, and the necessary program from running the mathematica notebook.This work was funded by QST-IRI, QST President’s Strategic Grant (Creative Research), and JSPS KAKENHI grant number JP19H00669, and the EPSRC grant num-ber EP/R006202/1
Data supporting the publication: "How Many Molecules Can Fit in a Zeolite Pore? Implications for the Hydrocarbon Pool Mechanism of the Methanol-to-Hydrocarbons Process"
No full textThe dataset consists of an Excel spreadsheet containing two pages. The first page lists the molecules, the volume of the unit cell, the number of molecules in the unit cell and the volume per molecule, together with the reference for the crystal structure. The second page lists the molecules and the information needed to calculate the volume per molecule from the density of the liquid
Characterisation of stress-induced depolarisation in a DiPOLE 100J 10 Hz amplifier
No full textExperimental data on the characterisation of stress-induced depolarisation in a DiPOLE 100J 10Hz amplifier as a function of optics in the beam path, pumping power, mass flow rate, input polarisation state.
Data refers to single pass measurements.Royal Commission for the Exhibition of 1851 (Industrial Fellowship); Laserlab-Europe (654148);Engineering and Physical Sciences Research Council (1979259); European Union’s Horizon2020 (739573)
Data supporting the publication: "The impact of moderate heating on human bones: an infrared and neutron spectroscopy study"
No full textThis dataset supports the publication: "The impact of moderate heating on human bones: an infrared and neutron spectroscopy study", (M.P.M. Marques, L. Batista de Carvalho, D.M. Gonçalves, E. Cunha and S.F. Parker, (2021)).
The dataset consists of eight zip files: Figure_1.zip, Figure_2.zip, Figure_3.zip, Figure_4.zip, Figure_5.zip, Figure_S2.zip and Figure_S3.zip. In each zip file is a copy of the Figure (as .jpg file) from the manuscript or the supplementary material plus the spectra used to create it.
Figures 1-4 are divided into two blocks of spectra: on the left ("A" in the figure) are the spectra from samples burned aerobically and on the right ("B" in the figure) are the spectra from samples burned anaerobically. Figure S2 is similar except that "A" is the top part and "B" the lower part of the figure.
For each of these, the spectra are included with the figure.
Figure 5 has three blocks of spectra a comparison of aerobically and anaerobically burned bone as measured by infrared ("A", top), INS using MAPS ("B", middle) and INS using TOSCA ("C", bottom). In this case, the .zip file has three directories, each of which has the spectra for the appropriate part.
Figure S3 has the figure and the TOSCA INS spectrum of cyanamide.
The data files consist of two columns of ASCII: column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity (Absorbance for the infrared data, S(Q,w) (arbitrary units) for the INS data). These may be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra.
The data file names have the format: Fxxx_A.dat or Fxxx_An.dat, and Txxx_A.dat or Txxx_An.dat, where F or T denotes the bone is from the femur or the tibia, respectively, xxx is the burning temperature (in degrees Celsius) and A denotes burned aerobically and An denotes burned anaerobically.
In addition, there are files called F_unb.dat ot T_unb.dat, which is the unburned femur or tibia respectively, HAp.dat which is the reference highly crystalline, stoichiometric hydroxyapatite purchased from NIST and Cyanamide.dat which is the TOSCA INS spectrum of cyanamide.UIDB/00070/2020
RB2010012
RB201001
EMMC Software and Modelling Questionnaire
No full textEMMC Software and Modelling Questionnaire and associated analisys and graphsVIMMP - H2020 - 76090
Dataset supporting the publication: "Structure and vibrational spectroscopy of lithium and potassium methanesulfonates" by Parker, Revill-Hivet, Nye and Gutmann, published in Royal Society Open Science 2020
No full textThe dataset comprises the experimental and computational studies that form the basis of the publication: "Structure and vibrational spectroscopy of lithium and potassium methanesulfonates" by Parker, Revill-Hivet, Nye and Gutmann, published in Royal Society Open Science (2020).
The dataset consists of three zip files: "A-Crystallographic_information.zip", "B-Experimental_spectra.zip", "C-CASTEP.zip", .
"A-Crystallographic_information.zip" contains cif files of the structures. These can be read by any text reader or loaded into any suitable program e.g. Jmol (available from: http://jmol.sourceforge.net/ ) to display the structure.
"B-Experimental_spectra.zip" contains the vibrational spectra: infrared, Raman and inelastic neutron scattering (INS), all have a .dat extension and can be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra. The filename is the name of the compound and ends in _IR for infrared, _Raman for Raman and _INS for INS data.
The infrared and Raman data consists of two columns of ASCII data. Column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity (Absorbance for the infrared data, arbitrary units for the Raman data). The INS data consists of three columns: column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity, S(Q,w) (arbitrary units), and column three is the error bar of the intensity given in column 2. There are three spectra listed sequentially in each file and separated by 0,1,2. The first "0" are the data from the backscattering detectors, "1" are the data from the forward scattering detectors and "2" is the arithmetic average of the forward and back scattering detectors. "2" is the spectrum that is normally displayed and is that shown in the Royal Society Open Science paper and on the INS database.
"C-CASTEP.zip" contains the input (.cell and .param) and output (.castep) from the geometry optimisation using the CASTEP (version 17.21) program. The output file includes the geometry optimised structure.
The CASTEP input files (.cell and .param) and the output files (.castep and .phonon) for the vibrational calculation have the same stem as for the geometry optimisation but have _Efield appended. The .phonon file includes both the transition energies and atomic displacements for all the atoms in each mode.
The .phonon files for the calculations of the isotopomers are also included. These include the mass of the isotopomer in the title