Data supporting the publication: "Structure and spectroscopy of methionyl-methionine for aquaculture"

dc.contributor.authorParker, Stewart
dc.contributor.authorFunnel, Nicholas
dc.contributor.authorShankland, Kenneth
dc.contributor.authorKabova, Elena
dc.contributor.authorHäußner, Thomas
dc.contributor.authorHasselbach, Hans-Joachim
dc.contributor.authorBraune, Sascha
dc.contributor.authorKobler, Christoph
dc.contributor.authorAlbers, Peter
dc.contributor.funderScience and Technology Facilities Councilen_GB
dc.contributor.funderEvonik Industriesen_GB
dc.date.accessioned2021-10-02T13:19:10Z
dc.date.available2021-10-02T13:19:10Z
dc.date.issued2020
dc.description.abstractThis 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.en_GB
dc.identifier.urihttp://purl.org/net/edata/handle/edata/776
dc.identifier.urihttp://dx.doi.org/10.5286/edata/750
dc.language.isoenen_GB
dc.relation.isreferencedbyhttps://doi.org/10.1038/s41598-020-80385-zen_GB
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherMethionyl-methionineen_GB
dc.subject.otherX-ray crystallographyen_GB
dc.subject.otherInelastic neutron scattering spectroscopy (INS)en_GB
dc.subject.otherDensity functional theoryen_GB
dc.subject.otherInfrared spectroscopyen_GB
dc.subject.otherRaman spectroscopyen_GB
dc.titleData supporting the publication: "Structure and spectroscopy of methionyl-methionine for aquaculture"en_GB
dc.typeDataseten_GB
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