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

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A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism. / Scatigno, Claudia; Romanelli, Giovanni; Preziosi, Enrico; Zanetti, Matteo; Parker, Stewart F.; Rudic, Svemir; Adreani, Carla; Senesi, Roberto.

In: Journal of Chemical Theory and Computation, Vol. 16, No. 12, 16.11.2020, p. 7671-7680.

Research output: Contribution to journalArticlepeer-review

Harvard

Scatigno, C, Romanelli, G, Preziosi, E, Zanetti, M, Parker, SF, Rudic, S, Adreani, C & Senesi, R 2020, 'A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism', Journal of Chemical Theory and Computation, vol. 16, no. 12, pp. 7671-7680. https://doi.org/10.1021/acs.jctc.0c00790

APA

Scatigno, C., Romanelli, G., Preziosi, E., Zanetti, M., Parker, S. F., Rudic, S., Adreani, C., & Senesi, R. (2020). A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism. Journal of Chemical Theory and Computation, 16(12), 7671-7680. https://doi.org/10.1021/acs.jctc.0c00790

Vancouver

Scatigno C, Romanelli G, Preziosi E, Zanetti M, Parker SF, Rudic S et al. A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism. Journal of Chemical Theory and Computation. 2020 Nov 16;16(12):7671-7680. https://doi.org/10.1021/acs.jctc.0c00790

Author

Scatigno, Claudia ; Romanelli, Giovanni ; Preziosi, Enrico ; Zanetti, Matteo ; Parker, Stewart F. ; Rudic, Svemir ; Adreani, Carla ; Senesi, Roberto. / A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism. In: Journal of Chemical Theory and Computation. 2020 ; Vol. 16, No. 12. pp. 7671-7680.

Bibtex - Download

@article{a7c1e344039647aa8fdfc0b9404ef06f,
title = "A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism",
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.",
keywords = "Algorithms, Hydrogen, Scattering, Energy, Mass spectrometers",
author = "Claudia Scatigno and Giovanni Romanelli and Enrico Preziosi and Matteo Zanetti and Parker, {Stewart F.} and Svemir Rudic and Carla Adreani and Roberto Senesi",
note = "Score=10",
year = "2020",
month = nov,
day = "16",
doi = "10.1021/acs.jctc.0c00790",
language = "English",
volume = "16",
pages = "7671--7680",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "ACS - American Chemical Society",
number = "12",

}

RIS - Download

TY - JOUR

T1 - A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale Formalism

AU - Scatigno, Claudia

AU - Romanelli, Giovanni

AU - Preziosi, Enrico

AU - Zanetti, Matteo

AU - Parker, Stewart F.

AU - Rudic, Svemir

AU - Adreani, Carla

AU - Senesi, Roberto

N1 - Score=10

PY - 2020/11/16

Y1 - 2020/11/16

N2 - 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.

AB - 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.

KW - Algorithms

KW - Hydrogen

KW - Scattering

KW - Energy

KW - Mass spectrometers

UR - https://ecm.sckcen.be/OTCS/llisapi.dll?func=ll&objId=43077758&objAction=download

U2 - 10.1021/acs.jctc.0c00790

DO - 10.1021/acs.jctc.0c00790

M3 - Article

VL - 16

SP - 7671

EP - 7680

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 12

ER -

ID: 7089248