title: Metabolic phenotyping of human plasma by1H-NMR at high and medium magnetic field strengths: a case study for lung cancer.
abstract: Accurate identification and quantification of human plasma metabolites can be challenging in crowded regions of the NMR spectrum with severe signal overlap. Therefore, this study describes metabolite spiking experiments on the basis of which the NMR spectrum can be rationally segmented into well-defined integration regions, and this for spectrometers having magnetic field strengths corresponding to1H resonance frequencies of 400 MHz and 900 MHz. Subsequently, the integration data of a case-control dataset of 69 lung cancer patients and 74 controls were used to train a multivariate statistical classification model for both field strengths. In this way, the advantages/disadvantages of high versus medium magnetic field strength were evaluated. The discriminative power obtained from the data collected at the two magnetic field strengths is rather similar, i.e. a sensitivity and specificity of respectively 90 and 97% for the 400 MHz data versus 88 and 96% for the 900 MHz data. This shows that a medium-field NMR spectrometer (400-600 MHz) is already sufficient to perform clinical metabolomics. However, the improved spectral resolution (reduced signal overlap) and signal-to-noise ratio of 900 MHz spectra yield more integration regions that represent a single metabolite. This will simplify the unraveling and understanding of the related, disease disturbed, biochemical pathways. Copyright © 2017 John Wiley & Sons, Ltd.
authors.affiliation: Faculty of Medicine and Life Sciences, Hasselt University, Martelarenlaan 42, 3500, Hasselt, Belgium.
authors.forename: Evelyne
authors.initials: E
authors.lastname: Louis
authors.affiliation: CNRS UMR 8576, Unité de Glycobiologie Structurale et Fonctionnelle, Université des Sciences et Technologies de Lille 1, Cité Scientifique, 59655, Villeneuve d'Ascq Cedex, France.
authors.forename: Francois-Xavier
authors.initials: FX
authors.lastname: Cantrelle
authors.affiliation: Faculty of Medicine and Life Sciences, Hasselt University, Martelarenlaan 42, 3500, Hasselt, Belgium.|Department of Nuclear Medicine, Ziekenhuis Oost-Limburg, Schiepse Bos 6, 3600, Genk, Belgium.
authors.forename: Liesbet
authors.initials: L
authors.lastname: Mesotten
authors.affiliation: Applied and Analytical Chemistry, Institute for Materials Research, Hasselt University, Agoralaan Building D, 3590, Diepenbeek, Belgium.
authors.forename: Gunter
authors.initials: G
authors.lastname: Reekmans
authors.affiliation: Faculty of Medicine and Life Sciences, Hasselt University, Martelarenlaan 42, 3500, Hasselt, Belgium.
authors.forename: Liene
authors.identifier: http://orcid.org/0000-0001-6600-2584
authors.initials: L
authors.lastname: Bervoets
authors.affiliation: Faculty of Medicine and Life Sciences, Hasselt University, Martelarenlaan 42, 3500, Hasselt, Belgium.|Department of Respiratory Medicine, Algemeen Ziekenhuis Vesalius, Hazelereik 51, 3700, Tongeren, Belgium.
authors.forename: Karolien
authors.initials: K
authors.lastname: Vanhove
authors.affiliation: Faculty of Medicine and Life Sciences, Hasselt University, Martelarenlaan 42, 3500, Hasselt, Belgium.|Department of Respiratory Medicine, Ziekenhuis Oost-Limburg, Schiepse Bos 6, 3600, Genk, Belgium.
authors.forename: Michiel
authors.initials: M
authors.lastname: Thomeer
authors.affiliation: CNRS UMR 8576, Unité de Glycobiologie Structurale et Fonctionnelle, Université des Sciences et Technologies de Lille 1, Cité Scientifique, 59655, Villeneuve d'Ascq Cedex, France.|Laboratoire d'Ingénierie des Systèmes Biologiques et des Procédés, INSA, University of Toulouse, CNRS, INRA, 135 Avenue de Rangueil, 31400, Toulouse, France.
authors.forename: Guy
authors.initials: G
authors.lastname: Lippens
authors.affiliation: Applied and Analytical Chemistry, Institute for Materials Research, Hasselt University, Agoralaan Building D, 3590, Diepenbeek, Belgium.
authors.forename: Peter
authors.identifier: http://orcid.org/0000-0003-4183-0150
authors.initials: P
authors.lastname: Adriaensens
mesh_terms: D000328:Adult; D000368:Aged; D000369:Aged, 80 and over; D016022:Case-Control Studies; D016208:Databases, Factual; D005260:Female; D006801:Humans; D008175:Lung Neoplasms / Q000097:blood*; D060526:Magnetic Fields; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008297:Male; D055432:Metabolomics / Q000379:methods*; D008875:Middle Aged; D015233:Models, Statistical; D015999:Multivariate Analysis; D010641:Phenotype; D059629:Signal-To-Noise Ratio; D055815:Young Adult
keywords: 1H, magnetic field strength; lung cancer; metabolic phenotype; nuclear magnetic resonance spectroscopy; plasma