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中子飞行时间单晶衍射数据处理软件 STARGazer 的现状。

Status of the neutron time-of-flight single-crystal diffraction data-processing software STARGazer.

机构信息

Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.

Neutron Science Section, J-PARC Center, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Tokai, Ibaraki 319-1195, Japan.

出版信息

Acta Crystallogr D Struct Biol. 2018 Nov 1;74(Pt 11):1041-1052. doi: 10.1107/S2059798318012081. Epub 2018 Oct 29.

Abstract

The STARGazer data-processing software is used for neutron time-of-flight (TOF) single-crystal diffraction data collected using the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC). This software creates hkl intensity data from three-dimensional (x, y, TOF) diffraction data. STARGazer is composed of a data-processing component and a data-visualization component. The former is used to calculate the hkl intensity data. The latter displays the three-dimensional diffraction data with searched or predicted peak positions and is used to determine and confirm integration regions. STARGazer has been developed to make it easier to use and to obtain more accurate intensity data. For example, a profile-fitting method for peak integration was developed and the data statistics were improved. STARGazer and its manual, containing installation and data-processing components, have been prepared and provided to iBIX users. This article describes the status of the STARGazer data-processing software and its data-processing algorithms.

摘要

STARGazer 数据处理软件用于收集日本质子加速器研究设施(J-PARC)中使用兵库县立研究所生物结晶衍射仪(iBIX)的中子飞行时间(TOF)单晶衍射数据。该软件从三维(x、y、TOF)衍射数据中创建 hkl 强度数据。STARGazer 由数据处理组件和数据可视化组件组成。前者用于计算 hkl 强度数据,后者显示带有搜索或预测峰位置的三维衍射数据,用于确定和确认积分区域。STARGazer 的开发目的是使其更易于使用,并获得更准确的强度数据。例如,开发了一种用于峰积分的轮廓拟合方法,并改进了数据统计。STARGazer 及其手册,包含安装和数据处理组件,已经准备好并提供给 iBIX 用户。本文介绍了 STARGazer 数据处理软件及其数据处理算法的现状。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ffb7/6213574/d6e9d37c4546/d-74-01041-fig1.jpg

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