General Framework for Latent Variable Model Inversion for the Design and Manufacturing of New Products

• Published in: Industrial & engineering chemistry research 2012-10, Vol.51 (39), p.12886-12900
• Main Authors: Tomba, Emanuele, Barolo, Massimiliano, García-Muñoz, Salvador
• Format: Article
• Language: English
• Subjects: Applied sciences; Chemical engineering; Exact sciences and technology; Inversions; Mathematical analysis; Mathematical models; Nonlinear programming; Optimization; Raw materials; Regression; Statistics
• ISSN: 0888-5885; 1520-5045
• DOI: 10.1021/ie301214c

Latent variable regression model (LVRM) inversion is a useful tool to support the development of new products and their manufacturing conditions. The objective of the model inversion exercise is that of finding the best combination of regressors (e.g., raw material properties, process parameters) that are needed to obtain a desired response (e.g., product quality) from the model. Each of the published applications where model inversion has been applied utilizes a tailored approach to achieve the inversion, given the specific objectives and needs. These approaches range from the direct inversion of the LVRM to the formulation of an objective function that is optimized using nonlinear programming. In this paper we present a framework that aims to give a holistic view of the optimization formulations that can arise from the need to invert an LVRM. The different sets of equations that become relevant (either as a term within the objective function or as a constraint) are discussed, and an example of these scenarios is also provided. Additional to the formulation of the different scenarios and their objective functions, this work proposes a new metric (the P 2 statistic) to cross-validate the ability of the model to reconstruct the regressor vector (analogous to the Q 2 statistic aimed at the predictability of the response). This new metric comes from the need to not only predict the response from the regressor, but to also reconstruct the regressors from the scores values. In this context, a discussion is provided on the effect of uncertainty in the reconstruction of the regressor (the actual design) as these values are normally given upstream as targets to the supplier of materials, or as set points to the process.