title: Solutions for low and high accuracy mass spectrometric data matching: a data-driven annotation strategy in nontargeted metabolomics.
abstract: Ultra high pressure liquid chromatography coupled to mass spectrometry (UHPLC-MS) has become a widespread analytical technique in metabolomics investigations, however the benefit of high-performance chromatographic separation is often blunted due to insufficient mass spectrometric accuracy. A strategy that allows for the matching of UHPLC-MS data to highly accurate direct infusion electrospray ionization (DI-ESI) Fourier transform ion cyclotron resonance/mass spectrometry (FTICR/MS) data is developed in this manuscript. Mass difference network (MDiN) based annotation of FTICR/MS data and matching to unique UHPLC-MS peaks enables the consecutive annotation of the chromatographic data set. A direct comparison of experimental m/z values provided no basis for the matching of both platforms. The matching of annotation-based exact neutral masses finally enabled the integration of platform specific multivariate statistical evaluations, minimizing the danger to compare artifacts generated on either platform. The approach was developed on a non-alcoholic fatty liver disease (NAFLD) data set.
authors.affiliation: Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, German Research Center for Environment Health , Neuherberg, D-85764, Germany.|German Center for Diabetes Research (DZD) , D-85764 Neuherberg, Germany.
authors.forename: Sara
authors.initials: S
authors.lastname: Forcisi
authors.affiliation: Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, German Research Center for Environment Health , Neuherberg, D-85764, Germany.|German Center for Diabetes Research (DZD) , D-85764 Neuherberg, Germany.
authors.forename: Franco
authors.initials: F
authors.lastname: Moritz
authors.affiliation: Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, German Research Center for Environment Health , Neuherberg, D-85764, Germany.
authors.forename: Marianna
authors.initials: M
authors.lastname: Lucio
authors.affiliation: Division of Clinical Chemistry and Pathobiochemistry (Central Laboratory), University Hospital Tübingen , Tübingen, D-72076, Germany.|Institute for Diabetes Research and Metabolic Diseases of the Helmholtz Centre Munich at the University of Tübingen (IDM) , D-72076 Tübingen, Germany.|German Center for Diabetes Research (DZD) , D-85764 Neuherberg, Germany.
authors.forename: Rainer
authors.initials: R
authors.lastname: Lehmann
authors.affiliation: Institute for Diabetes Research and Metabolic Diseases of the Helmholtz Centre Munich at the University of Tübingen (IDM) , D-72076 Tübingen, Germany.|German Center for Diabetes Research (DZD) , D-85764 Neuherberg, Germany.|Department of Internal Medicine, Division of Endocrinology, Diabetology, Nephrology, Vascular Disease and Clinical Chemistry, University Hospital of the Eberhard Karls University , D-72076 Tübingen, Germany.
authors.forename: Norbert
authors.initials: N
authors.lastname: Stefan
authors.affiliation: Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, German Research Center for Environment Health , Neuherberg, D-85764, Germany.|Chair of Analytical Food Chemistry, Technische Universität München , Freising-Weihenstephan, D-85354, Germany.|German Center for Diabetes Research (DZD) , D-85764 Neuherberg, Germany.
authors.forename: Philippe
authors.initials: P
authors.lastname: Schmitt-Kopplin
mesh_terms: D002851:Chromatography, High Pressure Liquid; D006801:Humans; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D065626:Non-alcoholic Fatty Liver Disease / Q000097:blood / Q000378:metabolism*