Solutions for low and high accuracy mass spectrometric data matching: a data-driven annotation strategy in nontargeted metabolomics.

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.

[1]  Guowang Xu,et al.  Serum metabolic profiling study of lung cancer using ultra high performance liquid chromatography/quadrupole time-of-flight mass spectrometry. , 2014, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[2]  Yvan Saeys,et al.  Systematic Structural Characterization of Metabolites in Arabidopsis via Candidate Substrate-Product Pair Networks[C][W] , 2014, Plant Cell.

[3]  Robert S Plumb,et al.  Current practice of liquid chromatography-mass spectrometry in metabolomics and metabonomics. , 2014, Journal of pharmaceutical and biomedical analysis.

[4]  F. Carvalho,et al.  Non-targeted and targeted analysis of wild toxic and edible mushrooms using gas chromatography-ion trap mass spectrometry. , 2013, Talanta.

[5]  C. Barbas,et al.  Multiplatform analytical methodology for metabolic fingerprinting of lung tissue. , 2013, Analytical chemistry.

[6]  A. Zell,et al.  Circulating Lysophosphatidylcholines Are Markers of a Metabolically Benign Nonalcoholic Fatty Liver , 2013, Diabetes Care.

[7]  P. Schmitt‐Kopplin,et al.  Liquid chromatography-mass spectrometry in metabolomics research: mass analyzers in ultra high pressure liquid chromatography coupling. , 2013, Journal of chromatography. A.

[8]  David S. Wishart,et al.  HMDB 3.0—The Human Metabolome Database in 2013 , 2012, Nucleic Acids Res..

[9]  J. W. Allwood,et al.  Liquid chromatography-mass spectrometry calibration transfer and metabolomics data fusion. , 2012, Analytical chemistry.

[10]  Lutgarde M. C. Buydens,et al.  Interpretation and Visualization of Non-Linear Data Fusion in Kernel Space: Study on Metabolomic Characterization of Progression of Multiple Sclerosis , 2012, PloS one.

[11]  N. Hertkorn,et al.  Kendrick-Analogous Network Visualisation of Ion Cyclotron Resonance Fourier Transform Mass Spectra: Improved Options for the Assignment of Elemental Compositions and the Classification of Organic Molecular Complexity , 2011, European journal of mass spectrometry.

[12]  N. Stefan,et al.  The Metabolically Benign and Malignant Fatty Liver , 2011, Diabetes.

[13]  E. Schleicher,et al.  Insulin Sensitivity Is Reflected by Characteristic Metabolic Fingerprints - A Fourier Transform Mass Spectrometric Non-Targeted Metabolomics Approach , 2010, PloS one.

[14]  Robert D Hall,et al.  A Role for Differential Glycoconjugation in the Emission of Phenylpropanoid Volatiles from Tomato Fruit Discovered Using a Metabolic Data Fusion Approach1[W][OA] , 2009, Plant Physiology.

[15]  J. Jansson,et al.  Metabolomics Reveals Metabolic Biomarkers of Crohn's Disease , 2009, PloS one.

[16]  Karsten Suhre,et al.  MassTRIX: mass translator into pathways , 2008, Nucleic Acids Res..

[17]  U. Edlund,et al.  Visualization of GC/TOF-MS-based metabolomics data for identification of biochemically interesting compounds using OPLS class models. , 2008, Analytical chemistry.

[18]  Sven P. Jacobsson,et al.  Evaluation of different techniques for data fusion of LC/MS and 1H-NMR , 2007 .

[19]  A. Smilde,et al.  Fusion of mass spectrometry-based metabolomics data. , 2005, Analytical chemistry.

[20]  P. Angulo,et al.  Nonalcoholic fatty liver disease. , 2002, Revista de gastroenterologia de Mexico.

[21]  Jonathan C. Cohen,et al.  Prevalence of hepatic steatosis in an urban population in the United States: Impact of ethnicity , 2004, Hepatology.

[22]  E. Fassio,et al.  Natural history of nonalcoholic steathepatitis: A longitudinal study of repeat liver biopsies , 2004, Hepatology.

[23]  J. Everhart,et al.  Epidemiology of nonalcoholic fatty liver. , 2004, Clinics in liver disease.