- ItemThe Microscopic Structure of Liquid Nitric Oxide(2022) Soper, Alan; Science and Technology Facilities CouncilThis is the neutron data and EPSR analysis of those data that will appear soon in a publication called "The Microscopic Structure of Liquid Nitric Oxide in the Journal of Physical Chemistry B. It includes all the Gudrun input and analysis files used, plus all the EPSR analysis files, plus the files used to create the figures. A readme.txt file explains the basic file format.
- ItemData supporting the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9"(2022-03) Parker, Stewart; Science and Technology Facilities CouncilInfrared, Raman and INS spectra of Fe2(CO)9 and computational studies using Gaussian09 and CASTEP (v20). All data is present as ASCII. The vibrational spectra may be visualised using any standard program e.g. Excel or Origin.
- ItemData supporting the publication: "How Many Molecules Can Fit in a Zeolite Pore? Implications for the Hydrocarbon Pool Mechanism of the Methanol-to-Hydrocarbons Process"(2021-10) Parker, Stewart; Kombanal, Aleena; Science and Technology Facilities CouncilThe 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.
- ItemData supporting the publication: "Structure and spectroscopy of methionyl-methionine for aquaculture"(2020) Parker, Stewart; Funnel, Nicholas; Shankland, Kenneth; Kabova, Elena; Häußner, Thomas; Hasselbach, Hans-Joachim; Braune, Sascha; Kobler, Christoph; Albers, Peter; Science and Technology Facilities Council; Evonik IndustriesThis dataset provides the data that forms the basis of the publication: "Structure and spectroscopy of methionyl-methionine for aquaculture" (S.F. Parker, N.P. Funnell, K. Shankland, E. Kabova, T. Häußner, H.-J. Hasselbach, S. Braune, C. Kobler and P.W. Albers, Scientific Reports 11 (2021) 458 [doi: 10.1038/s41598-020-80385-z]). The dataset consists of a README file and three zip files: "A-Crystallographic_information", "B-Experimental_spectra", "C-CASTEP". "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. The crystal data is summarised in the file: Crystallography tables for paper.pdf. "B-Experimental_spectra.zip" contains the vibrational spectra: infrared, Raman and 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.
- ItemData supporting the publication: "The impact of moderate heating on human bones: an infrared and neutron spectroscopy study"(2021) Marques, Maria Paula; Batista de Carvalho, Luis; Gonçalves, David; Cunha, Eugénia; Parker, Stewart; Fundação para a Ciência e a Tecnologia; Science and Technology Facilities CouncilThis 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.