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Molecular identification in metabolomics using infrared ion spectroscopy.


ABSTRACT: Small molecule identification is a continually expanding field of research and represents the core challenge in various areas of (bio)analytical science, including metabolomics. Here, we unequivocally differentiate enantiomeric N-acetylhexosamines in body fluids using infrared ion spectroscopy, providing orthogonal identification of molecular structure unavailable by standard liquid chromatography/high-resolution tandem mass spectrometry. These results illustrate the potential of infrared ion spectroscopy for the identification of small molecules from complex mixtures.

SUBMITTER: Martens J 

PROVIDER: S-EPMC5469762 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature

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Molecular identification in metabolomics using infrared ion spectroscopy.

Martens Jonathan J   Berden Giel G   van Outersterp Rianne E RE   Kluijtmans Leo A J LAJ   Engelke Udo F UF   van Karnebeek Clara D M CDM   Wevers Ron A RA   Oomens Jos J  

Scientific reports 20170613 1


Small molecule identification is a continually expanding field of research and represents the core challenge in various areas of (bio)analytical science, including metabolomics. Here, we unequivocally differentiate enantiomeric N-acetylhexosamines in body fluids using infrared ion spectroscopy, providing orthogonal identification of molecular structure unavailable by standard liquid chromatography/high-resolution tandem mass spectrometry. These results illustrate the potential of infrared ion sp  ...[more]

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