An upgrade of MVC2, a Matlab graphical user interface for second-order multivariate calibration issues

ARSENIO MUNOZ DE LA PENA; CHIAPPINI, FABRICIO A.; GOICOECHEA, H.C.; OLIVIERI A C

Padua

Congreso; 11th Colloquium Chemiometricum Mediterraneum; 2023

In the present Communication, an upgrade of a MATLAB graphical user interface (GUI) toolbox for implementing second-order multivariate calibration models is presented, named Multivariate Calibration 2 (MVC2). Due to the advances in the chemometric field, this software has undergone numerous changes since its last release in 2009 [1]. The new freely available MVC2 is presented and described, including the most recent findings regarding second-order calibration algorithms and their associated analytical figures of merit (AFOMs), incorporating novel features and models that make it a very practical tool for data processing. In addition to trilinear decomposition (TLD) and residual bilinearization (RBL) models, which were previously included in the 2009 version, parallel factor analysis 2 (PARAFAC2 [2], and multivariate curve resolution (MCR) [3] methods are now available. The software output also includes a comprehensive report on the AFOMs applicable to second-order calibration models i.e., sensitivity, analytical sensitivity, selectivity, limit of detection, limit of quantitation and prediction uncertainty, following IUPAC recommendations [4]. In particular, the program also offers the possibility of estimating the extent of rotational ambiguity (RA) and its impact on the prediction uncertainty for a given test sample in MCR-ALS calibration models [5].