Stoichiometry identification of pharmaceutical reactions using the constrained dynamic response surface methodology. Issue 11 (6th August 2019)

• Record Type: Journal Article
• Authors: Dong, Yachao; Georgakis, Christos; Mustakis, Jason; Hawkins, Joel M.; Han, Lu; Wang, Ke; McMullen, Jonathan P.; Grosser, Shane T.; Stone, Kevin
• Is Part Of: AIChE journal. Volume 65:Issue 11(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-08-06
• Subjects: mathematical modeling -- stoichiometry -- target factor analysis; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; 660.28
• DOI: 10.1002/aic.16726
• Languages: English
• ISSNs: 0001-1541

Abstract

Abstract: The dynamic response surface methodology (DRSM) estimates an input–output for time‐resolved measurements from design of experiments data sets. The improved DRSM algorithm, denoted by DRSM‐2c, has been recently presented by Dong et al. In this paper, we examine the identification of the underlying reaction stoichiometry. Given a number of stoichiometries proposed as candidates, we show how the use of DRSM enhances the ability of target factor analysis (TFA) to identify the reaction stoichiometries active in the mixture, using both the parallel approach and the sequential approach. Besides a projection score, we introduce statistical tests in the use of TFA to better identify the correct stoichiometries. Based on different data sets provided by industrial collaborators, we show that the improved DRSM algorithm is helpful for the stoichiometric identification.