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Solutions for Low and High Accuracy Mass Spectrometric Data Matching: A Data-Driven Annotation Strategy in Nontargeted Metabolomics
journal contribution
posted on 2015-09-01, 00:00 authored by Sara Forcisi, Franco Moritz, Marianna Lucio, Rainer Lehmann, Norbert Stefan, Philippe Schmitt-KopplinUltra 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.