title: Designed blending for near infrared calibration.
abstract: Spectroscopic methods are increasingly used for monitoring pharmaceutical manufacturing unit operations that involve powder handling and processing. With that regard, chemometric models are required to interpret the obtained spectra. There are many ways to prepare artificial powder blend samples used in a chemometric model for predicting the chemical content. Basically, an infinite number of possible concentration levels exist in terms of the individual components. In our study, design of experiments for ternary mixtures was used to establish a suitable number of blend compositions that represents the entire mixture region of interest for a three component blend. Various experimental designs and their effect on the predictive power of a chemometric model for near infrared spectra were investigated. It was determined that a particular choice of experimental design could change the predictive power of a model, even with the same number of calibration experiments.
authors.affiliation: Research Center Pharmaceutical Engineering GmbH, Graz, Austria.|Institute of Process and Particle Engineering, University of Technology, Graz, Austria.
authors.forename: Otto
authors.initials: O
authors.lastname: Scheibelhofer
authors.affiliation: Research Center Pharmaceutical Engineering GmbH, Graz, Austria.
authors.forename: Bianca
authors.initials: B
authors.lastname: Grabner
authors.affiliation: GlaxoSmithKline, King of Prussia, Pennsylvania.
authors.forename: Robert W
authors.initials: RW
authors.lastname: Bondi
authors.affiliation: GlaxoSmithKline, King of Prussia, Pennsylvania.
authors.forename: Benoît
authors.initials: B
authors.lastname: Igne
authors.affiliation: Research Center Pharmaceutical Engineering GmbH, Graz, Austria.
authors.forename: Stephan
authors.initials: S
authors.lastname: Sacher
authors.affiliation: Research Center Pharmaceutical Engineering GmbH, Graz, Austria.|Institute of Process and Particle Engineering, University of Technology, Graz, Austria.
authors.forename: Johannes G
authors.initials: JG
authors.lastname: Khinast
mesh_terms: D002138:Calibration; D011208:Powders / Q000737:chemistry*; D019265:Spectroscopy, Near-Infrared / Q000379:methods; D013678:Technology, Pharmaceutical / Q000379:methods*
chemical_list: D011208:Powders
keywords: factorial design; near-infrared spectroscopy; partial least squares; pharmaceutical engineering; powder technology