Journal of Research of the National Institute of Standards and Technology · 2019 · 78 citations · 15 references
Regression SchemeEngineeringCurve ModelingCalibrationMultivariate Curve ResolutionBiostatisticsCurve FittingPublic HealthAlternating RegressionComputational GeometryStatisticsGeometric ModelingGeometric InterpolationChemometricsChemometric MethodInverse ProblemsBioinformaticsPython LibraryFunctional Data AnalysisMass SpectrometryComputational BiologyMultivariate CalibrationSoftware Library
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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Scikit-learn: Machine Learning in Python
Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.3K citations · Full text