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

IF 1.3 4区工程技术 Q3 INSTRUMENTS & INSTRUMENTATION

Journal of Research of the National Institute of Standards and Technology Pub Date : 2019-06-24 DOI:10.1002/HTTPS://DOI.ORG/10.6028/JRES.124.018

C. Camp

引用次数: 34

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.

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使用交替回归(MCR-AR)进行多变量曲线分辨率分析的Python库。

pyMCR是一个新的开源软件库，用于使用交替回归方案(MCR- ar)执行多元曲线分辨率(MCR)分析。MCR是一种化学计量学方法，用于从一系列混合物测量中阐明分析物的测量特征及其相对丰度，而无需先验地了解这些值。这个用Python编写的软件库使用户能够使用他们选择的最小化、约束和回归的错误函数来执行MCR分析。此外，用户可以为特征和丰度计算应用不同的约束和回归量。最后，这个库使用户能够开发自己的约束、回归器和错误函数，或者从现有库中导入它们。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Research of the National Institute of Standards and Technology 工程技术-物理：应用

自引率

33.30%

发文量

审稿时长

>12 weeks

期刊介绍： The Journal of Research of the National Institute of Standards and Technology is the flagship publication of the National Institute of Standards and Technology. It has been published under various titles and forms since 1904, with its roots as Scientific Papers issued as the Bulletin of the Bureau of Standards. In 1928, the Scientific Papers were combined with Technologic Papers, which reported results of investigations of material and methods of testing. This new publication was titled the Bureau of Standards Journal of Research. The Journal of Research of NIST reports NIST research and development in metrology and related fields of physical science, engineering, applied mathematics, statistics, biotechnology, information technology.