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Showing 1–11 of 11 results
Advanced filters: Author: Jos Oomens Clear advanced filters

  • Dioxolenium ion intermediates formed from remote positions are hypothesized to direct stereoselective glycosylations. Herein we combine infrared ion spectroscopy, DFT calculations and synthetic work to characterize and study these dioxolenium ions and their role in stereoselective glycosylation reactions.

    • Thomas Hansen
    • Hidde Elferink
    • Thomas J. Boltje
    ResearchOpen Access
    Nature Communications
    Volume: 11, P: 1-9

  • Mass spectrometry is a leading method used for sequencing peptides and proteins by fragmentation followed by analysis of the sequence fragments. Here, the authors use infrared spectroscopy to characterize the structures of peptide fragments formed during electron transfer dissociation.

    • Jonathan Martens
    • Josipa Grzetic
    • Jos Oomens
    ResearchOpen Access
    Nature Communications
    Volume: 7, P: 1-7

  • Protonated buckminsterfullerene (C60H+) may be the most abundant interstellar analogue of C60, and its gas-phase laboratory infrared spectrum is presented here. C60H+ has more infrared active modes than C60, giving it a richer spectrum that may be detectable with future infrared space missions.

    • Julianna Palotás
    • Jonathan Martens
    • Jos Oomens
    Research
    Nature Astronomy
    Volume: 4, P: 240-245

  • Characterizing highly-reactive glycosyl cation intermediates and understanding their glycosylation mechanisms are essential to the stereoselective synthesis of complex carbohydrates. Here the authors report a workflow that is utilized to characterize rhamnosyl 1,3-bridged dioxanium ions derived from C-3 p-anisoyl esterified donors.

    • Peter H. Moons
    • Floor ter Braak
    • Thomas J. Boltje
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-13

  • It is essential to understand the effect of molecular vibration on charge transport for better design of molecular electronics. Here, the authors test two benchmark aromatic motifs and show how the coupling between π electrons and molecular vibration is affected by molecular edge topology.

    • Héctor Álvaro Galué
    • Jos Oomens
    • Britta Redlich
    ResearchOpen Access
    Nature Communications
    Volume: 7, P: 1-12

  • Collision-induced dissociation tandem mass spectrometry offers to resolve molecular structures through library searches, however, for de novo identifications, one must often rely on in silico-generated spectra as reference. Here, the authors evaluate in silico generated MSn product ion structures by comparison with spectroscopically established structures and find that for 36 randomly selected MS/MS product ions, the vast majority of annotations in three major libraries are incorrect, primarily due to unaccounted for cyclization rearrangements.

    • Lara van Tetering
    • Sylvia Spies
    • Jos Oomens
    ResearchOpen Access
    Communications Chemistry
    Volume: 7, P: 1-11

  • Infrared spectroscopy is widely used for detailed insights into the three-dimensional molecular structure of biomolecules, however, the accurate description of experimental data by theoretical approaches remains challenging due to the dynamic processes that occur in biomolecules. Here, the authors report the accurate interpretation and reproduction of experimental infrared spectra of a model peptide in the gas phase using a combination of replica-exchange molecular dynamics simulations, machine learning and ab initio calculations based on representative structural conformers.

    • Amir Kotobi
    • Lucas Schwob
    • Robert H. Meißner
    ResearchOpen Access
    Communications Chemistry
    Volume: 6, P: 1-10

  • Rianne van Outersterp et al. combine mass spectrometry, NMR, and infrared ion spectroscopy to identify amino acid-hexose conjugates in the blood plasma from patients with metabolic disorders such as phenylketonuria (PKU). These conjugates, or Amadori rearrangement products, are generally not detectable in blood samples from unaffected individuals, and may therefore represent disease biomarkers.

    • Rianne E. van Outersterp
    • Sam J. Moons
    • Jonathan Martens
    ResearchOpen Access
    Communications Biology
    Volume: 4, P: 1-8