TY - JOUR
T1 - Solutions for Low and High Accuracy Mass Spectrometric Data Matching
T2 - A Data-Driven Annotation Strategy in Nontargeted Metabolomics
AU - Forcisi, Sara
AU - Moritz, Franco
AU - Lucio, Marianna
AU - Lehmann, Rainer
AU - Stefan, Norbert
AU - Schmitt-Kopplin, Philippe
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/9/1
Y1 - 2015/9/1
N2 - 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. (Graph Presented).
AB - 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. (Graph Presented).
UR - http://www.scopus.com/inward/record.url?scp=84941007543&partnerID=8YFLogxK
U2 - 10.1021/acs.analchem.5b02049
DO - 10.1021/acs.analchem.5b02049
M3 - Article
C2 - 26197019
AN - SCOPUS:84941007543
SN - 0003-2700
VL - 87
SP - 8917
EP - 8924
JO - Analytical Chemistry
JF - Analytical Chemistry
IS - 17
ER -