Ran Gu, Yevgeny Rakita, Ling Lan, Zach Thatcher, Gabrielle E. Kamm, Daniel O’Nolan, Brennan Mcbride, Allison Wustrow, James R. Neilson, Karena W. Chapman, Qiang Du, Simon J. L. Billinge
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引用次数: 0
Abstract
A novel algorithm, stretchedNMF, is introduced for non-negative matrix factorization (NMF), accounting for signal stretching along the independent variable’s axis. It addresses signal variability caused by stretching, proving beneficial for analyzing data such as powder diffraction at varying temperatures. This approach provides a more meaningful decomposition, particularly when the component signals resemble those from chemical components in the sample. The stretchedNMF model introduces a stretching factor to accommodate signal expansion, solved using discretization and Block Coordinate Descent algorithms. Initial experimental results indicate that the stretchedNMF model outperforms conventional NMF for datasets exhibiting such expansion. An enhanced version, sparse-stretchedNMF, optimized for powder diffraction data from crystalline materials, leverages signal sparsity for accurate extraction, especially with small stretches. Experimental results showcase its effectiveness in analyzing diffraction data, including success in real-time chemical reaction experiments.
期刊介绍:
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.