Practical Data Analysis in Chemistry

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BioXTAS RAW: improvements to a free open-source program for small-angle X-ray scattering data reduction and analysis (2017, methodology): “Evolving factor analysis (EFA) is an extension of SVD to allow model-independent separation of scattering proﬁles from mixed solutions, particularly overlapping computer programs 1550 Jesse Bennett Hopkins et al. BioXTAS RAW chromatographic peaks (Maeder, 1987; Maeder & Neuhold, 2007).”
A fast polygon inflation algorithm to compute the area of feasible solutions for three‐component systems. I: concepts and applications (2013, background): “For general literature on the pure component decomposition, see Malinowski [7], Hamilton and Gemperline [8], and Maeder and Neuhold [9].”
ATSAS 3.0: expanded functionality and new tools for small-angle scattering data analysis (2021, background): “…such as multivariate curve resolution–alternating least squares (MCR-ALS) (Herranz-Trillo et al. , 2017) and evolving factor analysis (EFA) (Maeder, 1987; Maeder & Neuhold, 2007; Meisburger et al. , 2016) could aid in ﬁnding subsets of the data taken along the pathways where DAMMIX may be applied.”
Pure component spectral recovery and constrained matrix factorizations: concepts and applications (2010, methodology): “For a survey on model-based chemometrical methods see Chapter 4 in [1] or [2].”