NOMAD total scattering dataset for SMC data challenge

The data provided for this challenge was measured using the Nanoscale-Ordered Materials Diffractometer (NOMAD) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. The data is stored in a hdf5 file following the NeXus standard and can be read with tools built for either. While the NeXus format is self-describing, there is benefit to explaining some details. The data is stored in 4 NXentries in the file. The NXentries that begin with “amorphous_SiO2” are for the amorphous data, and the NXentries that begin with “crystalbolite_SiO2” are for the crystalline material. Solutions that were produced by the scientist are in the entries that end with “_byhand”. Each of the NXdata groups are the plottable data with the “signal”, “axes", and (in the case of by-hand components) “auxiliary_signals” describing which fields should be used. The by-hand component ranges are listed in a “component” attribute of the various signals. The filtered Sr data is the Fourier transform of the combined components. The data can be quickly viewed using tools such as Nexpy or HDFview. Most languages have libraries that can work with HDF5 (eg. H5py for python) a partial list is provided at https://manual.nexusformat.org/utilities.html The data can be quickly viewed using tools such as Nexpy or HDFview. https://neutrons.ornl.gov/nomad https://www.hdfgroup.org/solutions/hdf5 https://www.nexusformat.org/

本次挑战赛所用数据，由美国橡树岭国家实验室（Oak Ridge National Laboratory, ORNL）散裂中子源（Spallation Neutron Source, SNS）的纳米有序材料衍射仪（Nanoscale-Ordered Materials Diffractometer, NOMAD）采集得到。
数据以遵循NeXus标准的HDF5文件格式存储，可通过适配此类格式的工具读取。尽管NeXus格式具备自描述性，但对部分细节加以说明仍有实用价值。
文件中共包含4个NXentry组：名称以"amorphous_SiO2"开头的NXentry对应无定形二氧化硅样品的测试数据，以"crystalbolite_SiO2"开头的NXentry则对应结晶态二氧化硅样品的测试数据；研究者手工生成的分析解存储在名称以"_byhand"结尾的条目内。
每个NXdata组均为可绘图数据，其中通过"signal""axes"字段（针对手工组分，还额外包含"auxiliary_signals"字段）指定了需调用的数据域。各类信号的"component"属性中，记录了手工组分的取值范围。经滤波处理的锶（Sr）数据为各组合组分的傅里叶变换结果。
可使用Nexpy、HDFview等工具快速查看该数据集。多数编程语言均提供了可处理HDF5格式的库（例如Python的H5py），完整工具列表可参考https://manual.nexusformat.org/utilities.html。相关资源链接还包括：https://neutrons.ornl.gov/nomad、https://www.hdfgroup.org/solutions/hdf5 以及https://www.nexusformat.org/。

搜集汇总

背景与挑战

背景概述

该数据集是用于SMC数据挑战的总散射数据，由Oak Ridge National Laboratory的NOMAD仪器测量，存储为hdf5文件并遵循NeXus标准，包含非晶和晶体二氧化硅材料的条目以及科学家手动处理结果。数据集发布于2022年，专注于材料科学领域，适用于数据分析和挑战任务。