title: Increasing conclusiveness of clinical breath analysis by improved baseline correction of multi capillary column - ion mobility spectrometry (MCC-IMS) data.
abstract: Current challenges of clinical breath analysis include large data size and non-clinically relevant variations observed in exhaled breath measurements, which should be urgently addressed with competent scientific data tools. In this study, three different baseline correction methods are evaluated within a previously developed data size reduction strategy for multi capillary column - ion mobility spectrometry (MCC-IMS) datasets. Introduced for the first time in breath data analysis, the Top-hat method is presented as the optimum baseline correction method. A refined data size reduction strategy is employed in the analysis of a large breathomic dataset on a healthy and respiratory disease population. New insights into MCC-IMS spectra differences associated with respiratory diseases are provided, demonstrating the additional value of the refined data analysis strategy in clinical breath analysis.
authors.affiliation: TI-COAST, Science Park 904, 1098 XH Amsterdam, The Netherlands; Radboud University, Institute for Molecules and Materials (IMM), P.O. Box 9010, 6500 GL, Nijmegen, The Netherlands. Electronic address: chemometrics@science.ru.nl.
authors.forename: Ewa
authors.initials: E
authors.lastname: Szymańska
authors.affiliation: TI-COAST, Science Park 904, 1098 XH Amsterdam, The Netherlands; Radboud University, Institute for Molecules and Materials (IMM), P.O. Box 9010, 6500 GL, Nijmegen, The Netherlands.
authors.forename: Gerjen H
authors.initials: GH
authors.lastname: Tinnevelt
authors.affiliation: School of Applied Sciences, Faculty of Computing, Engineering and Science, University of South Wales, Pontypridd, CF37 1DL, UK; Imspex Diagnostics, TY Menter, Navigation Park, CF45 4SN, Abercynon, UK.
authors.forename: Emma
authors.initials: E
authors.lastname: Brodrick
authors.affiliation: School of Applied Sciences, Faculty of Computing, Engineering and Science, University of South Wales, Pontypridd, CF37 1DL, UK.
authors.forename: Mark
authors.initials: M
authors.lastname: Williams
authors.affiliation: School of Applied Sciences, Faculty of Computing, Engineering and Science, University of South Wales, Pontypridd, CF37 1DL, UK; AkzoNobel, Supply Chain, Research & Development, Strategic Research Group-Measurement & Analytical Science, P.O. Box 10, 7400 AA, Deventer, The Netherlands.
authors.forename: Antony N
authors.initials: AN
authors.lastname: Davies
authors.affiliation: AkzoNobel, Supply Chain, Research & Development, Strategic Research Group-Measurement & Analytical Science, P.O. Box 10, 7400 AA, Deventer, The Netherlands.
authors.forename: Henk-Jan
authors.initials: HJ
authors.lastname: van Manen
authors.affiliation: Radboud University, 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
mesh_terms: D001944:Breath Tests / Q000295:instrumentation / Q000379:methods*; D016022:Case-Control Studies; D016002:Discriminant Analysis; D001330:Electronic Data Processing; D006801:Humans; D008171:Lung Diseases / Q000175:diagnosis*; D013058:Mass Spectrometry / Q000295:instrumentation / Q000379:methods / Q000592:standards; D012680:Sensitivity and Specificity; D055549:Volatile Organic Compounds / Q000032:analysis*
chemical_list: D055549:Volatile Organic Compounds
keywords: Baseline correction; Breathomics; Clinical breath analysis; Data preprocessing; Multi capillary coloum – ion mobility spectrometry (MCC-IMS); Respiratory diseases