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1 a new basic life science fields as well as applied industries. To achieve the performance mentioned as above, the diffractometer will be installed on a coupled moderator which has more intense peak and integrated intensity but wider pulse shape than a decoupled moderator. It is expected that some neighbor Bragg spots will overlap partially each other along the time-axis. The overlapping of Bragg spots along the time-axis should be considered for the optimization of design parameters and It is necessary to deconvolute the overlapped spots in order to obtain a data set that has a quality good enough to identify hydrogen atoms in biological macromolecules. The three original simulation programs of TOF diffraction data with designed parameters of the diffractometer were developed to obtain information of spot-overlapping, completeness of Bragg spots and spot profiles along time-axis. The consideration of important designed parameters (divergence of incident neutron beam to a sample crystal, the distance between sample and detector surface and the best detector configuration) focused on biological macromolecular, the strategy of data collection and de-convoluting overlapped spots will be reported based on the results of simulation by using the simulation programs mentioned as above.

Development of data-processing software for a TOF single-crystal neutron diffractometer at J-PARC