No Arabic abstract
The overall design of the Integrated Spectral Analysis Workbench (ISAW), being developed at Argonne, provides for an extensible, highly interactive, collaborating set of viewers for neutron scattering data. Large arbitrary collections of spectra from multiple detectors can be viewed as an image, a scrolled list of individual graphs, or using a 3D representation of the instrument showing the detector positions. Data from an area detector can be displayed using a contour or intensity map as well as an interactive table. Selected spectra can be displayed in tables or on a conventional graph. A unique characteristic of these viewers is their interactivity and coordination. The position pointed at by the user in one viewer is sent to other viewers of the same DataSet so they can track the position and display relevant information. Specialized viewers for single crystal neutron diffractometers are being developed. A proof-of-concept viewer that directly displays the 3D reciprocal lattice from a complete series of runs on a single crystal diffractometer has been implemented.
The Mantid framework is a software solution developed for the analysis and visualization of neutron scattering and muon spin measurements. The framework is jointly developed by software engineers and scientists at the ISIS Neutron and Muon Facility and the Oak Ridge National Laboratory. The objectives, functionality and novel design aspects of Mantid are described.
A principal component analysis (PCA) of clean microcalorimeter pulse records can be a first step beyond statistically optimal linear filtering of pulses towards a fully non-linear analysis. For PCA to be practical on spectrometers with hundreds of sensors, an automated identification of clean pulses is required. Robust forms of PCA are the subject of active research in machine learning. We examine a version known as coherence pursuit that is simple, fast, and well matched to the automatic identification of outlier records, as needed for microcalorimeter pulse analysis.
China Spallation Neutron Source (CSNS) is the first high-performance pulsed neutron source in China, which will meet the increasing fundamental research and technique applications demands domestically and overseas. A new distributed data processing and analysis environment has been developed, which has generic functionalities for neutron scattering experiments. The environment consists of three parts, an object-oriented data processing framework adopting a data centered architecture, a communication and data caching system based on the C/S paradigm, and data analysis and visualization software providing the 2D/3D experimental data display. This environment will be widely applied in CSNS for live data processing.
ROOT is an object-oriented C++ framework conceived in the high-energy physics (HEP) community, designed for storing and analyzing petabytes of data in an efficient way. Any instance of a C++ class can be stored into a ROOT file in a machine-independent compressed binary format. In ROOT the TTree object container is optimized for statistical data analysis over very large data sets by using vertical data storage techniques. These containers can span a large number of files on local disks, the web, or a number of different shared file systems. In order to analyze this data, the user can chose out of a wide set of mathematical and statistical functions, including linear algebra classes, numerical algorithms such as integration and minimization, and various methods for performing regression analysis (fitting). In particular, ROOT offers packages for complex data modeling and fitting, as well as multivariate classification based on machine learning techniques. A central piece in these analysis tools are the histogram classes which provide binning of one- and multi-dimensional data. Results can be saved in high-quality graphical formats like Postscript and PDF or in bitmap formats like JPG or GIF. The result can also be stored into ROOT macros that allow a full recreation and rework of the graphics. Users typically create their analysis macros step by step, making use of the interactive C++ interpreter CINT, while running over small data samples. Once the development is finished, they can run these macros at full compiled speed over large data sets, using on-the-fly compilation, or by creating a stand-alone batch program. Finally, if processing farms are available, the user can reduce the execution time of intrinsically parallel tasks - e.g. data mining in HEP - by using PROOF, which will take care of optimally distributing the work over the available resources in a transparent way.
Autonomous experiments are excellent tools to increase the efficiency of material discovery. Indeed, AI and ML methods can help optimizing valuable experimental resources as, for example, beam time in neutron scattering experiments, in addition to scientists knowledge and experience. Active learning methods form a particular class of techniques that acquire knowledge on a specific quantity of interest by autonomous decisions on what or where to investigate next based on previous measurements. For instance, Gaussian Process Regression (GPR) is a well-known technique that can be exploited to accomplish active learning tasks for scattering experiments as was recently demonstrated. Gaussian processes are not only capable to approximate functions by their posterior mean function, but can also quantify uncertainty about the approximation itself. Hence, if we perform function evaluations at locations of highest uncertainty, the function can be optimally learned in an iterative manner. We suggest the use of log-Gaussian processes, being a natural approach to successfully conduct autonomous neutron scattering experiments in general and TAS experiments with the instrument PANDA at MLZ in particular.