Work

pyMCR: A Python Library for Multivariate Curve Resolution Analysis with Alternating Regression (MCR-AR)

Year: 2019

Type: article

Abstract: pyMCR is a new open-source software library for performing multivariate curve resolution (MCR) analysis with an alternating regression scheme (MCR-AR). MCR is a chemometric method for elucidating measurement signatures of analytes and their relative abundance from a series of mixture measurements, without any knowledge of these values a priori. This software library, written in Python, enables users to perform MCR analysis with their choice of error functions for minimization, constraints, and regressors. Further, users can apply different constraints and regressors for signature and abundance calculations. Finally, this library enables users to develop their own constraints, regressors, and error functions or import them from existing libraries.

Source: Journal of Research of the National Institute of Standards and Technology

DOI: 10.6028/jres.124.018

Author: Charles H. Camp

Institutions: National Institute of Standards and Technology, Material Measurement Laboratory

Language: English

Topic: Spectroscopy and Chemometric Analyses

Subfield: Analytical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

Funder: Material Measurement Laboratory

OpenAlex ID: W2953522012

FWCI: 3.657

Cites: 17

Cited by: 84

Related to: 10