title: Improved quantification of important beer quality parameters based on nonlinear calibration methods applied to FT-MIR spectra.
abstract: During the production process of beer, it is of utmost importance to guarantee a high consistency of the beer quality. For instance, the bitterness is an essential quality parameter which has to be controlled within the specifications at the beginning of the production process in the unfermented beer (wort) as well as in final products such as beer and beer mix beverages. Nowadays, analytical techniques for quality control in beer production are mainly based on manual supervision, i.e., samples are taken from the process and analyzed in the laboratory. This typically requires significant lab technicians efforts for only a small fraction of samples to be analyzed, which leads to significant costs for beer breweries and companies. Fourier transform mid-infrared (FT-MIR) spectroscopy was used in combination with nonlinear multivariate calibration techniques to overcome (i) the time consuming off-line analyses in beer production and (ii) already known limitations of standard linear chemometric methods, like partial least squares (PLS), for important quality parameters Speers et al. (J I Brewing. 2003;109(3):229-235), Zhang et al. (J I Brewing. 2012;118(4):361-367) such as bitterness, citric acid, total acids, free amino nitrogen, final attenuation, or foam stability. The calibration models are established with enhanced nonlinear techniques based (i) on a new piece-wise linear version of PLS by employing fuzzy rules for local partitioning the latent variable space and (ii) on extensions of support vector regression variants (𝜖-PLSSVR and ν-PLSSVR), for overcoming high computation times in high-dimensional problems and time-intensive and inappropriate settings of the kernel parameters. Furthermore, we introduce a new model selection scheme based on bagged ensembles in order to improve robustness and thus predictive quality of the final models. The approaches are tested on real-world calibration data sets for wort and beer mix beverages, and successfully compared to linear methods, showing a clear out-performance in most cases and being able to meet the model quality requirements defined by the experts at the beer company. Figure Workflow for calibration of non-Linear model ensembles from FT-MIR spectra in beer production .
authors.affiliation: BCAM - Basque Center for Applied Mathematics, Bilbao, Spain.|Department of Knowledge-Based Mathematical Systems, Johannes Kepler University Linz, Linz, Austria.
authors.forename: Carlos
authors.initials: C
authors.lastname: Cernuda
authors.affiliation: Department of Knowledge-Based Mathematical Systems, Johannes Kepler University Linz, Linz, Austria. edwin.lughofer@jku.at.
authors.forename: Edwin
authors.initials: E
authors.lastname: Lughofer
authors.affiliation: BrauUnion GmbH, Poschacherstrasse 35, 4020, Linz, Austria.
authors.forename: Helmut
authors.initials: H
authors.lastname: Klein
authors.affiliation: BrauUnion GmbH, Poschacherstrasse 35, 4020, Linz, Austria.
authors.forename: Clemens
authors.initials: C
authors.lastname: Forster
authors.affiliation: RECENDT GmbH, Science Park 2, Altenbergerstrasse 69, A-4040, Linz, Austria.
authors.forename: Marcin
authors.initials: M
authors.lastname: Pawliczek
authors.affiliation: RECENDT GmbH, Science Park 2, Altenbergerstrasse 69, A-4040, Linz, Austria.
authors.forename: Markus
authors.initials: M
authors.lastname: Brandstetter
mesh_terms: D001515:Beer / Q000032:analysis* / Q000592:standards*; D002138:Calibration; D005504:Food Analysis / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared
keywords: Bagged model selection; FT-MIR spectroscopy; Flexible fuzzy systems; Nonlinear PLS; Quality control of beer; Support vector regression variation