| Autor: |
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 |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
npj Computational Materials, Vol 10, Iss 1, Pp 1-15 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2057-3960 |
| DOI: |
10.1038/s41524-024-01377-5 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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