title: Comprehensive Data Scientific Procedure for Enhanced Analysis and Interpretation of Real-Time Breath Measurements in In Vivo Aroma-Release Studies.
abstract: Real-time measurements of many low-abundance volatile organic compounds (VOCs) in breath and air samples are already feasible due to progress in analytical technologies, such as proton transfer reaction mass spectrometry (PTR-MS). Nevertheless, the information content of real-time measurements is not fully exploited, due to the lack of suitable data handling methods. This study develops a data scientific procedure to enhance data analysis and interpretation of longitudinal, multivariate data sets from real-time, in vivo, aroma-release studies. The developed procedure includes an automated data preprocessing and a multivariate assessment of the test panel performance. A large multifactorial PTR-MS data set is investigated that includes four experimental protocols, two tested food products, four aroma compounds, and eight panelists. Real-time measurements are converted into standardized breath profiles by preprocessing, and 10 kinetic parameters are derived. Next to this, panel performance is evaluated per experimental protocol and food product. Comprehensive information about panel performance, individual panelists, studied products, aroma compounds, and kinetic parameters is extracted, demonstrating the great value of the developed approach.
authors.affiliation: TI-COAST, P.O. Box 18, 6160 MD Geleen, The Netherlands.|Radboud University Nijmegen , Institute for Molecules and Materials (IMM), P.O. Box 9010, 6500 GL Nijmegen, The Netherlands.
authors.forename: Ewa
authors.initials: E
authors.lastname: Szymańska
authors.affiliation: TI-COAST, P.O. Box 18, 6160 MD Geleen, The Netherlands.|Radboud University Nijmegen , Institute for Molecules and Materials (IMM), P.O. Box 9010, 6500 GL Nijmegen, The Netherlands.
authors.forename: Phil A
authors.initials: PA
authors.lastname: Brown
authors.affiliation: Unilever R&D, P.O. Box 114, 3130 AC Vlaardingen, The Netherlands.
authors.forename: Aldo
authors.initials: A
authors.lastname: Ziere
authors.affiliation: Unilever R&D, P.O. Box 114, 3130 AC Vlaardingen, The Netherlands.
authors.forename: Sara
authors.initials: S
authors.lastname: Martins
authors.affiliation: Unilever R&D, P.O. Box 114, 3130 AC Vlaardingen, The Netherlands.
authors.forename: Max
authors.initials: M
authors.lastname: Batenburg
authors.affiliation: Radboud University Nijmegen , Institute for Molecules and Materials (IMM), P.O. Box 9010, 6500 GL Nijmegen, The Netherlands.
authors.forename: Frans J M
authors.initials: FJ
authors.lastname: Harren
authors.affiliation: Radboud University Nijmegen , Institute for Molecules and Materials (IMM), P.O. Box 9010, 6500 GL Nijmegen, The Netherlands.
authors.forename: Lutgarde M C
authors.initials: LM
authors.lastname: Buydens