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Evaluation of the ambiguity in second-order analytical calibration based on multivariate curve resolution: A tutorial
(Elsevier Science, 2022-08)
The aims of the present tutorial are the following: (1) to show the importance of applying all the chemically sensible constraints which are necessary to retrieve interpretable component profiles when processing second-order ...
A down-to-earth analyst view of rotational ambiguity in second-order calibration with multivariate curve resolution: a tutorial
(Elsevier Science, 2021-04)
Rotational ambiguity is a phenomenon with the potential of generating an uncertainty in the estimation of analyte concentrations in protocols based on matrix instrumental data processed by multivariate curve resolution - ...
Second-order multivariate calibration with the extended bilinear model: Effect of initialization, constraints, and composition of the calibration set on the extent of rotational ambiguity
(John Wiley & Sons Ltd, 2020-03-15)
Extended bilinear modeling is popular in second-order multivariate calibration, particularly when the matrix data for each sample are of chromatographic origin. Since elution time profiles vary across samples, in both shape ...
N-BANDS: A new algorithm for estimating the extension of feasible bands in multivariate curve resolution of multicomponent systems in the presence of noise and rotational ambiguity
(John Wiley & Sons Ltd, 2021-03)
A new algorithm named N-BANDS has been developed for the estimation of the combined effect of noise and rotational ambiguity in the bilinear decomposition of data matrices using the popular multivariate curve resolution– ...
Initialization effects in two-component second-order multivariate calibration with the extended bilinear model
(Elsevier Science, 2020-08-15)
Bilinear decomposition of an augmented data matrix is usually complicated by the phenomenon of rotational ambiguity. If the latter is significant, quantitative and qualitative information of the recovered profiles may be ...
How noise affects the band boundaries in multivariate curve resolution
(Elsevier Science, 2022-05)
Three models are compared regarding the estimation of the boundaries of the range of feasible bilinear solutions brought about by rotational ambiguity in the presence of noise. A two-component system having significant ...
The effect of data matrix augmentation and constraints in extended multivariate curve resolution–alternating least squares
(John Wiley & Sons Ltd, 2017-03)
The reliability of results obtained by multivariate curve resolution (MCR) methods is strongly dependent on the absence or presence of a small degree of rotational ambiguity associated to them. In this work, the effect of ...
A new parameter for measuring the prediction uncertainty produced by rotational ambiguity in second-order calibration with multivariate curve resolution
(American Chemical Society, 2020-05-28)
Multivariate curve resolution-alternating least-squares (MCR-ALS) is the model of choice when dealing with matrix data that cannot be arranged into a trilinear three-way array, that is, mostly from chromatographic origin ...
On second-order calibration based on multivariate curve resolution in the presence of highly overlapped profiles
(Elsevier Science, 2020-02)
Multivariate curve resolution has been applied to both simulated and experimental data sets where high or even complete overlapping occurs between component profiles in one data mode. It is shown that rotational ambiguity ...
Interference-free calibration with first-order instrumental data and multivariate curve resolution: when and why?
(Elsevier Science, 2021-05)
The possibility of building an interference-free calibration with first-order instrumental data with multivariate curve resolution-alternating least-squares (MCR-ALS) has been a recent topic of interest. When the protocols ...