16 research outputs found
SIRIUS 4
No full textMass spectrometry is a predominant experimental technique in metabolomics and related fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 (https://bio.informatik.uni-jena.de/sirius/), which provides a fast computational approach for molecular structure identification. SIRIUS 4 integrates CSI:FingerID for searching in molecular structure databases. Using SIRIUS 4, we achieved identification rates of more than 70% on challenging metabolomics datasets.Peer reviewe
Electron and energy transfer processes of excited states of europium(III) and terbium(III) aquo ions and cryptates
No full textRare example of structurally characterized mononuclear N-heterocyclic carbene containing zinc carboxylate
No full text
Photolytic production of hydrated electrons from aqueous potassium octacyanomolybdate(IV) and potassium octacyanotungstate(IV)
No full textFeature-based molecular networking in the GNPS analysis environment
No full textMolecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry
Feature-based Molecular Networking in the GNPS Analysis Environment
Full text linkAbstractMolecular networking has become a key method used to visualize and annotate the chemical space in non-targeted mass spectrometry-based experiments. However, distinguishing isomeric compounds and quantitative interpretation are currently limited. Therefore, we created Feature-based Molecular Networking (FBMN) as a new analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure. FBMN leverages feature detection and alignment tools to enhance quantitative analyses and isomer distinction, including from ion-mobility spectrometry experiments, in molecular networks.</jats:p
