Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Skip to content
  • Feedback

    • 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: https://doi.org/10.1021/acs.analchem.2c03913Any mention of commercial products is for information only; it does not imply recommendation or endorsement by NIST.

    Access & Use Information

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

    Downloads & Resources

    References

    https://doi.org/10.1021/acs.analchem.2c03913

    Dates

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

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date August 20, 2022
    Metadata Updated Date April 1, 2023
    Publisher National Institute of Standards and Technology
    Maintainer
    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 https://project-open-data.cio.gov/v1.1/schema/data.json
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id aef161ec-386a-41f2-8a7b-4135ae8f8fe6
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    Homepage URL https://data.nist.gov/od/id/mds2-2719
    License https://www.nist.gov/open/license
    Program Code 006:045
    Related Documents https://doi.org/10.1021/acs.analchem.2c03913
    Source Datajson Identifier True
    Source Hash ecab0352850bc0648d56ba0641ba44934389c1b7
    Source Schema Version 1.1

    Didn't find what you're looking for? Suggest a dataset here.