title: A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture.
abstract: This article proposes a novel concentration prediction model that requires little training data and is useful for rapid process understanding. Process analytical technology is currently popular, especially in the pharmaceutical industry, for enhancement of process understanding and process control. A calibration-free method, iterative optimization technology (IOT), was proposed to predict pure component concentrations, because calibration methods such as partial least squares, require a large number of training samples, leading to high costs. However, IOT cannot be applied to concentration prediction in non-ideal mixtures because its basic equation is derived from the Beer-Lambert law, which cannot be applied to non-ideal mixtures. We proposed a novel method that realizes prediction of pure component concentrations in mixtures from a small number of training samples, assuming that spectral changes arising from molecular interactions can be expressed as a function of concentration. The proposed method is named IOT with virtual molecular interaction spectra (IOT-VIS) because the method takes spectral change as a virtual spectrum xnonlin,iinto account. It was confirmed through the two case studies that the predictive accuracy of IOT-VIS was the highest among existing IOT methods.
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
authors.forename: Shojiro
authors.initials: S
authors.lastname: Shibayama
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
authors.forename: Hiromasa
authors.initials: H
authors.lastname: Kaneko
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan. funatsu@chemsys.t.u-tokyo.ac.jp.
authors.forename: Kimito
authors.initials: K
authors.lastname: Funatsu
mesh_terms: D002138:Calibration; D004345:Drug Industry / Q000379:methods; D016018:Least-Squares Analysis; D004364:Pharmaceutical Preparations / Q000737:chemistry*
chemical_list: D004364:Pharmaceutical Preparations
keywords: calibration minimum method; iterative optimization technology; process analytical technology