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Generalized machine learning technique for automatic phase attribution in time variant high-throughput experimental studies

Published online by Cambridge University Press:  16 April 2015

Jonathan Kenneth Bunn ,
Shizhong Han ,
Yan Zhang ,
Yan Tong ,
Jianjun Hu  and
Jason R. Hattrick-Simpers
Jonathan Kenneth Bunn
Affiliation:
Department of Chemical Engineering, University of South Carolina Columbia, South Carolina 29208, USA; and SmartState Center for the Strategic Approaches to the Generation of Electricity, University of South Carolina Columbia, South Carolina 29208, USA
Shizhong Han
Affiliation:
Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, USA
Yan Zhang
Affiliation:
Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, USA
Yan Tong
Affiliation:
Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, USA
Jianjun Hu
Affiliation:
Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, USA
Jason R. Hattrick-Simpers*
Affiliation:
Department of Chemical Engineering, University of South Carolina Columbia, South Carolina 29208, USA; and SmartState Center for the Strategic Approaches to the Generation of Electricity, University of South Carolina Columbia, South Carolina 29208, USA
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

Phase identification is an arduous task during high-throughput processing experiments, which can be exacerbated by the need to reconcile results from multiple measurement techniques to form a holistic understanding of phase dynamics. Here, we demonstrate AutoPhase, a machine learning algorithm, which can identify the presence of the different phases in spectral and diffraction data. The algorithm uses training data to determine the characteristic features of each phase present and then uses these features to evaluate new spectral and diffraction data. AutoPhase was used to identify oxide phase growth during a high-throughput oxidation study of NiAl bond coats that used x-ray diffraction, Raman, and fluorescence spectroscopic techniques. The algorithm had a minimum overall accuracy of 88.9% for unprocessed data and 98.4% for postprocessed data. Although the features selected by AutoPhase for phase attribution were distinct from those of topical experts, these results show that AutoPhase can substantially increase the throughput high-throughput data analysis.

Type
Invited Feature Paper
Information
Journal of Materials Research , Volume 30 , Issue 7 , 14 April 2015 , pp. 879 - 889
Copyright
Copyright © Materials Research Society 2015 

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