On-the-fly data assessment for high-throughput x-ray diffraction measurements

Ren, Fang; Pandolfi, Ronald; Van Campen, Douglas; Hexemer, Alexander; Mehta, Apurva

doi:10.1021/acscombsci.7b00015

Title: On-the-fly data assessment for high-throughput x-ray diffraction measurements

Journal Article · Tue May 02 00:00:00 EDT 2017 · ACS Combinatorial Science

DOI:https://doi.org/10.1021/acscombsci.7b00015· OSTI ID:1369408

Ren, Fang ^[1]; Pandolfi, Ronald ^[2]; Van Campen, Douglas ^[1]; Hexemer, Alexander ^[2];

^[1]

SLAC National Accelerator Lab., Menlo Park, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Investment in brighter sources and larger and faster detectors has accelerated the speed of data acquisition at national user facilities. The accelerated data acquisition offers many opportunities for the discovery of new materials, but it also presents a daunting challenge. The rate of data acquisition far exceeds the current speed of data quality assessment, resulting in less than optimal data and data coverage, which in extreme cases forces recollection of data. Herein, we show how this challenge can be addressed through the development of an approach that makes routine data assessment automatic and instantaneous. By extracting and visualizing customized attributes in real time, data quality and coverage, as well as other scientifically relevant information contained in large data sets, is highlighted. Deployment of such an approach not only improves the quality of data but also helps optimize the usage of expensive characterization resources by prioritizing measurements of the highest scientific impact. We anticipate our approach will become a starting point for a sophisticated decision-tree that optimizes data quality and maximizes scientific content in real time through automation. With these efforts to integrate more automation in data collection and analysis, we can truly take advantage of the accelerating speed of data acquisition.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231

OSTI ID:: 1369408

Alternate ID(s):: OSTI ID: 1458497

Journal Information:: ACS Combinatorial Science, Vol. 19, Issue 6; ISSN 2156-8952

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY
attribute extraction
data quality assessment
high-throughput
on-the-fly
X-ray diffraction

Title: On-the-fly data assessment for high-throughput x-ray diffraction measurements

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