nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets

Zachary Thatcher; Chia Hao Liu; Long Yang; Brennan C. McBride; Gia Thinh Tran; Allison Wustrow; Martin A. Karlsen; James R. Neilson; Dorthe B. Ravnsbæk; Simon J.L. Billinge

doi:10.1107/S2053273322002522

nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets

Zachary Thatcher, Chia Hao Liu, Long Yang, Brennan C. McBride, Gia Thinh Tran, Allison Wustrow, Martin A. Karlsen, James R. Neilson, Dorthe B. Ravnsbæk, Simon J.L. Billinge

Department of Chemistry

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Abstract

A cloud-hosted web-based software application, nmfMapping, for carrying out a non-negative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This application allows structure scientists to find trends rapidly in sets of related data such as from in situ and operando diffraction experiments. The application is easy to use and does not require any programming expertise. It is available at https://pdfitc.org/.

Original language	English
Journal	Acta Crystallographica Section A: Foundations and Advances
Volume	78
Pages (from-to)	242-248
Number of pages	7
DOIs	https://doi.org/10.1107/S2053273322002522
Publication status	Published - 1 May 2022

Keywords

data analysis
NMF
non-negative matrix factorization
pair distribution function
PDF
web applications

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10.1107/S2053273322002522

https://arxiv.org/pdf/2112.13300.pdf

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Thatcher, Z., Liu, C. H., Yang, L., McBride, B. C., Thinh Tran, G., Wustrow, A., Karlsen, M. A., Neilson, J. R., Ravnsbæk, D. B., & Billinge, S. J. L. (2022). nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets. Acta Crystallographica Section A: Foundations and Advances, 78, 242-248. https://doi.org/10.1107/S2053273322002522

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title = "nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets",

abstract = "A cloud-hosted web-based software application, nmfMapping, for carrying out a non-negative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This application allows structure scientists to find trends rapidly in sets of related data such as from in situ and operando diffraction experiments. The application is easy to use and does not require any programming expertise. It is available at https://pdfitc.org/.",

keywords = "data analysis, NMF, non-negative matrix factorization, pair distribution function, PDF, web applications",

author = "Zachary Thatcher and Liu, {Chia Hao} and Long Yang and McBride, {Brennan C.} and {Thinh Tran}, Gia and Allison Wustrow and Karlsen, {Martin A.} and Neilson, {James R.} and Ravnsb{\ae}k, {Dorthe B.} and Billinge, {Simon J.L.}",

year = "2022",

month = may,

day = "1",

doi = "10.1107/S2053273322002522",

language = "English",

volume = "78",

pages = "242--248",

journal = "Acta Crystallographica Section A: Foundations and Advances",

publisher = "Wiley-Blackwell",

}

Thatcher, Z, Liu, CH, Yang, L, McBride, BC, Thinh Tran, G, Wustrow, A, Karlsen, MA, Neilson, JR, Ravnsbæk, DB & Billinge, SJL 2022, 'nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets', Acta Crystallographica Section A: Foundations and Advances, vol. 78, pp. 242-248. https://doi.org/10.1107/S2053273322002522

nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets. / Thatcher, Zachary; Liu, Chia Hao; Yang, Long et al.
In: Acta Crystallographica Section A: Foundations and Advances, Vol. 78, 01.05.2022, p. 242-248.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

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T2 - a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets

AU - Thatcher, Zachary

AU - Liu, Chia Hao

AU - Yang, Long

AU - McBride, Brennan C.

AU - Thinh Tran, Gia

AU - Wustrow, Allison

AU - Karlsen, Martin A.

AU - Neilson, James R.

AU - Ravnsbæk, Dorthe B.

AU - Billinge, Simon J.L.

PY - 2022/5/1

Y1 - 2022/5/1

N2 - A cloud-hosted web-based software application, nmfMapping, for carrying out a non-negative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This application allows structure scientists to find trends rapidly in sets of related data such as from in situ and operando diffraction experiments. The application is easy to use and does not require any programming expertise. It is available at https://pdfitc.org/.

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KW - NMF

KW - non-negative matrix factorization

KW - pair distribution function

KW - PDF

KW - web applications

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JO - Acta Crystallographica Section A: Foundations and Advances

JF - Acta Crystallographica Section A: Foundations and Advances

ER -

nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets

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