A detailed description of all options available under the main PCA menu are described in the corresponding Tutorial. The general workflow of the PCA module comprises several steps that User should decide and input. Workflow of PCA module and interaction with the NMR plugin Workflow and features The overall workflow can be represented by the following illustration, where general steps available in Mnova are highlighted in blue whilst specific functionalities of this new PCA module are highlighted in yellow. PCA module is accessed under the Advanced menu and broadly involves two subsequent steps: (1) matrix generation and (2) principal component analysis - as represented in figure 1. It is the result of our first efforts to include chemometric tools into Mnova and it is meant to give spectroscopists the possibility to interactively work with both stacked spectra and their corresponding statistical plots. It has expanded widely from its beginnings into many other areas including multivariate calibration, pattern recognition, and mixture resolution, and today there are several applications of interest for the NMR spectroscopists. Starting in the mid ‘70s when the first paper with chemometrics in the title appeared, chemometrics has evolved and matured and is now considered a functioning research area in the chemical sciences. This blog entry is the work of Silvia Mari and Isaac Iglesias, and I am very grateful! Introduction
