Chemometrics in Process Analytical Technology PAT

The term chemometrics was coined several decades ago to describe a new way of analyzing chemical data, in which elements of both statistical and chemical thinking are combined [1], Since then, chemometrics has developed into a legitimate technical field of its own, and is rapidly growing in popularity within a wide range of chemical disciplines. 

There are probably as many definitions of chemometrics as there are those who claim to practice it. However, there appear to be three elements that are consistently used in historical applications of 

With this in mind, I ask the reader to accept my humble definition of chemometrics the application of multivariate, empirical modeling methods to chemical data [2]. 

The empirical modeling element indicates an increased emphasis on data-driven rather than theory-driven modeling of data. This is not to say that appropriate theories and prior chemical knowledge are ignored in chemometrics, only that they are not relied upon completely to model the data. In fact, when one builds a chemometric calibration model for a process analyzer, one is likely using prior knowledge or theoretical relations of some sort regarding the chemistry of the sample or the physics of the analyzer. One example 

Process Analytical Technology 2e Edited by Katherine Bakeev 2010 John Wiley Sons, Ltd. 

---

Chemometrics in Process Analytical Technology (PAT) 393 Table 12.8 Summary of the polyurethane rigid foam samples used to illustrate various classification methods... 

Chemometrics in Process Analytical Technology (PAT) 409 The main figure of merit in test set validation is the root mean square error of prediction (RMSEP) ... 

---