A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y -Scale Formalism

Journal of Chemical Theory and Computation
Claudia ScatignoR Senesi

Abstract

This paper presents a Python-based algorithm, named INSCorNorm, to correct the inelastic neutron scattering (INS) spectra for both sample and container self-shielding and to normalize the experimental spectral intensity to an absolute physical scale (barn/energy unit) facilitating the comparison with computer simulations and interpretation. The algorithm is benchmarked against INS measurements of ZrH2 performed on the TOSCA spectrometer at the ISIS Facility. We also apply the algorithm to the INS spectra from l-lysine, a system of broad interest in biology and medicine, and we discuss how corrected INS data provide an experimental benchmark for theoretical calculations of nuclear anisotropic displacement parameters in molecular systems. The total neutron sample cross section to use for the self-shielding corrections is discussed, as well as the best approach to derive experimentally the cross section at the VESUVIO spectrometer, together with the experimental value of the hydrogen nuclear mean kinetic energy, ⟨Ek⟩. The algorithm is made available to the neutron user community within the MANTID software.

References

Feb 1, 1996·Physical Review. B, Condensed Matter·A C EvansS M Bennington
Dec 17, 2008·Physical Chemistry Chemical Physics : PCCP·Jaime A StearnsThomas R Rizzo
Oct 2, 2012·The Journal of Physical Chemistry. B·Bram Boeckx, Guido Maes
Nov 12, 2015·Physical Chemistry Chemical Physics : PCCP·Giovanni RomanelliCarla Andreani
Jul 23, 2020·Cell Chemical Biology·Zhipeng A Wang, Philip A Cole

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Citations

Apr 28, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Giovanni RomanelliRoberto Senesi

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