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Pharmaceutical polymorph identification and multicomponent particle mapping with non-negative matrix factorization

Metadata Updated: April 1, 2023

This data publication contains the code and demonstration data from a study using non-negative matrix factorization to learn, characterize, and chemically map crystal polymorphs at the single particle scale from high spatial resolution time-of-flight secondary ion mass spectrometry (ToF-SIMS) images. The data from this study includes the ToF-SIMS chemical imaging of three inkjet printed arrays of acetaminophen deposits, corresponding THz Raman spectra, and ToF-SIMS chemical images of a pure acetaminophen powder and a migraine medicine. Also included are the data analysis code (MATLAB 2022a) used for non-negative matrix factorization and other processes. The code is used to learn the dataset's latent dimensionality and decompose the data into constituent phases representative of acetaminophen polymorphs. The process is also demonstrated by unmixing a multi-component particle migraine medicine sample.Associated publication: mention of commercial products is for information only; it does not imply recommendation or endorsement by NIST.

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Public: This dataset is intended for public access and use. License: See this page for license information.

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Metadata Created Date August 20, 2022
Metadata Updated Date April 1, 2023

Metadata Source

Harvested from NIST

Additional Metadata

Resource Type Dataset
Metadata Created Date August 20, 2022
Metadata Updated Date April 1, 2023
Publisher National Institute of Standards and Technology
Identifier ark:/88434/mds2-2719
Data First Published 2022-08-12
Language en
Data Last Modified 2022-07-18 00:00:00
Category Materials:Modeling and computational material science, Materials:Materials characterization, Health:Pharmaceuticals, Chemistry:Molecular characterization, Chemistry:Analytical chemistry
Public Access Level public
Bureau Code 006:55
Metadata Context
Schema Version
Catalog Describedby
Harvest Object Id aef161ec-386a-41f2-8a7b-4135ae8f8fe6
Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
Harvest Source Title NIST
Homepage URL
Program Code 006:045
Related Documents
Source Datajson Identifier True
Source Hash ecab0352850bc0648d56ba0641ba44934389c1b7
Source Schema Version 1.1

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