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Multivariate Curve Resolution (MCR) using Principal Components Inputs and Rigorous Equality and Inequality Constraints

RESOURCE

Publicly Accessible Repository
https://github.com/sandialabs/mcr
https://doi.org/10.11578/dc.20201113.1

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Abstract

This MATLAB pseudocode perform multivariate curve resolution (MCR) using PCA scores & loadings of data as inputs. It employs rigorous least squares equality and inequality constraints for all elements in the solution factor matrices. It also can be used to perform nonnegative matrix factorization. SAND2020-12650 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.
Developers:
Van Benthem, Mark [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Release Date:
2020-04-28
Project Type:
Open Source, Publicly Available Repository
Software Type:
Scientific
Programming Languages:
MATLAB
Licenses:
Other (Commercial or Open-Source): https://ip.sandia.gov
Sponsoring Org.:
Code ID:
47044
Site Accession Number:
SCR#2470
Research Org.:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Country of Origin:
United States

RESOURCE

Publicly Accessible Repository
https://github.com/sandialabs/mcr
https://doi.org/10.11578/dc.20201113.1

SAVE / SHARE



SNL Badge

Citation Formats

Van Benthem, Mark. Multivariate Curve Resolution (MCR) using Principal Components Inputs and Rigorous Equality and Inequality Constraints. Computer Software. https://github.com/sandialabs/mcr. USDOE. 28 Apr. 2020. Web. doi:10.11578/dc.20201113.1.
Van Benthem, Mark. (2020, April 28). Multivariate Curve Resolution (MCR) using Principal Components Inputs and Rigorous Equality and Inequality Constraints. [Computer software]. https://github.com/sandialabs/mcr. https://doi.org/10.11578/dc.20201113.1.
Van Benthem, Mark. "Multivariate Curve Resolution (MCR) using Principal Components Inputs and Rigorous Equality and Inequality Constraints." Computer software. April 28, 2020. https://github.com/sandialabs/mcr. https://doi.org/10.11578/dc.20201113.1.
@misc{ doecode_47044,
title = {Multivariate Curve Resolution (MCR) using Principal Components Inputs and Rigorous Equality and Inequality Constraints},
author = {Van Benthem, Mark},
abstractNote = {This MATLAB pseudocode perform multivariate curve resolution (MCR) using PCA scores & loadings of data as inputs. It employs rigorous least squares equality and inequality constraints for all elements in the solution factor matrices. It also can be used to perform nonnegative matrix factorization. SAND2020-12650 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.},
doi = {10.11578/dc.20201113.1},
url = {https://doi.org/10.11578/dc.20201113.1},
howpublished = {[Computer Software] \url{https://doi.org/10.11578/dc.20201113.1}},
year = {2020},
month = {apr}
}