ISIS Datasets

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Dataset supporting the publication: "Pagodane – Solution and Solid-state Vibrational Spectra" published in Physchem (2024).
(2024) Parker, Stewart; Mason, Hannah; Wilson, Campbell; Jackson, Adam
This dataset supports the publication: Pagodane – Solution and Solid-state Vibrational Spectra, (Stewart F. Parker, Hannah E. Mason and Campbell T. Wilson, Physchem (2024)). The dataset consists of a README file (README_Parker_Pagodane_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Pagodane.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the solution and solid-state infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the CASTEP calculation of the complete unit cell at the experimental lattice parameters, with optimised lattice parameters and the D2h symmetry isolated molecule.
Dataset supporting the publication: "Computational and spectroscopic characterisation of thianthrene" in Royal Society Open Science 2024.
(2024-02-18) Parker, Stewart; Rushworth, Rachel; Sarter, Mona; Pascariu, Matei
This dataset supports the publication: Computational and spectroscopic characterisation of thianthrene, (Rachel H. Rushworth, Matei Pascariu, Mona Sarter and Stewart F. Parker, Royal Society Open Science (2024)). The dataset consists of a README file (README_Parker_Thianthrene_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Thianthrene_Mode_at_862cm.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the DSC data and the infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the calculation of the complete unit cell and the C2v symmetry isolated molecule.
Data supporting the publication: "A multi-wavelength Raman study of some oligothiophenes and polythiophene."
(2023) Parker, Stewart
This dataset supports the publication: A multi-wavelength Raman study of some oligothiophenes and polythiophene", (S.F. Parker et al, Physchem (2023)). The dataset consists of a README file (README_Parker-Thiophenes_Raman_dataset.txt), six zip files: 1-Raman-325nm-spectra.zip, 2-Raman-405nm-spectra.zip, 3-Raman-532nm-spectra.zip, 4-Raman-633nm-spectra.zip, 5-Raman-785nm-spectra.zip and 6-Raman-1064nm-spectra.zip and an image file: Oligothiophenes.jpg 1-Raman-325nm-spectra.zip contains the files: Bithiophene_325nm.dat, Octithiophene_325nm.dat, Polythiophene_325nm.dat. 2-Raman-405nm-spectra.zip contains the files: Bithiophene_405nm.dat, Octithiophene_40nm.dat, Polythiophene_405nm.dat, Quartithiophene_405nm.dat, Sexithiophene_405nm.dat. 3-Raman-532nm-spectra.zip contains the files: Bithiophene_532nm.dat, Octithiophene_532nm.dat, Polythiophene_532nm.dat, Sexithiophene_532nm.dat, Terthiophene_325nm.dat. Note that there is an approximately 11 cm-1 calibration error in the 532 nm data. 4-Raman-633nm-spectra.zip contains the file: Polythiophene_633nm.dat. 5-Raman-785nm-spectra.zip contains the files: Bithiophene_785nm.dat, Octithiophene_785nm.dat, Polythiophene_785nm.dat, Sexithiophene_785nm.dat, Terthiophene_785nm.dat. 6-Raman-1064nm-spectra.zip contains the files: Bithiophene_1064nm.dat, Octithiophene_1064nm.dat, Polythiophene_1064nm.dat, Quartithiophene_1064nm.dat, Sexithiophene_1064nm.dat, Terthiophene_1064nm.dat. All of the Raman spectra are present as two column (wavenumber and intensity) ASCII data and may be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra.
The Microscopic Structure of Liquid Nitric Oxide
(2022) Soper, Alan
This 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.
Data supporting the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9"
(2022-03) Parker, Stewart
Infrared, 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.
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"
(2021-10) Parker, Stewart; Kombanal, Aleena
The 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.
Data 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
This 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.
Data 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
This 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.
Adsorption of simple gases into the porous glass MCM-41
(2021-04) Soper, Alan K
Gudrun 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., 2021
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
(2020) Parker, Stewart; Revill-Hivet, Emilie; Nye, Daniel; Gutmann, Matthias
The 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.
Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.
(2019-11-29) Parker, Stewart; Zachariou, Andrea; Hawkins, Alexander; Howe, Russell; Lennon, David; Collier, Paul
This dataset contains the information (both experimental and computational) that was the basis of the paper: "The methyl torsion in unsaturated compounds" which was published in ACS Omega (2019). The dataset consists of a README file ("README_Zachariou_Methyl-torsion_dataset.txt " which has a detailed description of the data and four directories: "A-Experimental_INS_spectra", "B-CASTEP", "C-Gaussian" "D-Calculated_INS_spectra" that hold the data. The contents of "A-Experimental_INS_spectra" were recorded with TOSCA at ISIS (Chilton, UK), those of "B-CASTEP" were generated using the CASTEP computational package (version 17.21.), those of "C-Gaussian" were generated using the Gaussian 09W computational package (version 9.5) and those of "D-Calculated_INS_spectra" were generated using either of the programs ACLIMAX or AbINS (the latter is available within Mantid: https://www.mantidproject.org/Main_Page ).
Data for J. Mol. Liq. article "A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations" (2019)
(Elsevier, 2019-06-12) Soper, Alan K.
The data in this archive relate to the paper A K Soper, I. Skarmoutsos, J. Klos, J. Samios and S. Marinakis. (2019) “A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations”, J. Mol. Liq.
Data for Mol. Phys. Vol. 96, p1159 (1999)
(Taylor and Francis, 2019-06-12) Soper, Alan K.
The data in this archive relate to the paper T. YAMAGUCHI, K. HIDAKA & A. K. SOPER (1999) The structure of liquid methanol revisited: a neutron diffraction experiment at −80 °C and +25 °C, Molecular Physics, 96:8, 1159-1168, DOI: 10.1080/00268979909483060 plus erratum T. YAMAGUCHI, K. HIDAKA & A. K. SOPER (1999) The structure of liquid methanol revisited: a neutron diffraction experiment at -80 °C and +25 °C, Molecular Physics, 97:4, 603-605, DOI: 10.1080/00268979909482859
Data for JCP article titled "Is Water One Liquid or Two?"
(2019-06) Soper, Alan
This collection contains the EPSR folders that were used to generate the figures in the referenced paper.
Neutron total scattering from solid Athasbasca asphaltenes and Athabasca asphaltenes dissolved in 1-methylnaphthalene-d10 at 25wt% measured on NIMROD
(2019) Headen, Thomas; Hoepfner, Michael
Neutron total scattering from solid Athasbasca asphaltenes measured on NIMROD. Asphaltenes were precipitated from Athabasca bitumen by the addition of heptane at a ratio of 40:1 by weight. The mixture was homogenized by stirring for 24 h, and the asphaltenes were separated by centrifugation at 3472g for 10 min. Solid asphaltenes were washed for 24 h in a Soxhlet extractor with pure heptane and then dried in vacuum oven at 80 °C for 4 days. Because Athabasca bitumen contains inorganic solids, an additional step was taken to isolate the asphaltenes. The solid asphaltene samples were diluted to a 4.8 wt % solution in toluene and centrifuged at 5000g for 270 min to remove the inorganic solids. The toluene was then removed by forced convection and then subsequent drying in a vacuum oven at 80 °C to obtain the solid asphaltene sample used for experimentation. Solution samples were re-dissolved in the appropriate mass of deuterated 1-methylnaphtalene at elevated temperature using a stirrer/hotplate. The sample was contained in a TiZr cell (1mm path length for solutions, 2mm path length for solids) maintained at 20C or 180C using a circulating oil bath. The measured neutron scattering was reduced to the interference differential scattering cross section, F(Q), using the GudrunN program. This program merges the time-of-flight scattering from all detectors to a single Q scale, normalizes to a 3 mm VNb plate calibration standard, subtracts scattering from the sample container and empty instrument, and applies corrections for beam attenuation, multiple scattering and inelastic scattering (by use of an iterative correction).

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