Christoph U. Wildgruber, Shuo Qian, Serena H. Chen, Kenneth W. Herwig, Volker S. Urban, Hugh O'Neill
{"title":"A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument","authors":"Christoph U. Wildgruber, Shuo Qian, Serena H. Chen, Kenneth W. Herwig, Volker S. Urban, Hugh O'Neill","doi":"10.1107/S1600576724004254","DOIUrl":null,"url":null,"abstract":"<p>Biological small-angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives (<i>i.e.</i> the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. The instrument is simulated with the <i>McStas</i> software package. The optimization process is driven by an evolutionary algorithm using <i>McStas</i> output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each <i>McStas</i> simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high-dimensional parameter space that is otherwise intractable; it allows the design of next-generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 3","pages":"818-830"},"PeriodicalIF":5.2000,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1107/S1600576724004254","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Biological small-angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives (i.e. the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. The instrument is simulated with the McStas software package. The optimization process is driven by an evolutionary algorithm using McStas output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each McStas simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high-dimensional parameter space that is otherwise intractable; it allows the design of next-generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches.
期刊介绍:
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.