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Background elimination using the SNIP algorithm for Bragg reflections from a protein crystal measured by a TOF single-crystal neutron diffractometer

Tomoyori, Katsuaki; Hirano, Yu; Kurihara, Kazuo; Tamada, Taro

In neutron protein crystallography, it should be also emphasized that the weak Bragg reflections due to the large unit cells may be buried beneath the strong background caused by the incoherent scattering of hydrogen atoms. Therefore, the background estimation from the source is more reliable to improve the accuracy of Bragg integral intensity. We propose the adoption of Statistics-sensitive Nonlinear Iterative Peak-clipping (SNIP) algorithm for background estimation, which can eliminate the background from the source spectrum as well as statistically enhance low peaks. In addition, it was recently reported that the Landau and Vavilov distributions, which are used to describe the energy loss of charged particles traversing a thin absorber were found to be in excellent agreement with the observed TOF profile. I show that it may be beneficial to establish a profile-fitting method with the combined use of the Landau/Vavilov functions to faithfully reproduce the TOF peak shape and a SNIP background evaluation algorithm to eliminate statistical fluctuations.

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