scholarly journals Surprising solvent-induced structural rearrangements in large [N⋯I+⋯N] halogen-bonded supramolecular capsules: an ion mobility-mass spectrometry study

2018 ◽  
Vol 9 (44) ◽  
pp. 8343-8351 ◽  
Author(s):  
Ulrike Warzok ◽  
Mateusz Marianski ◽  
Waldemar Hoffmann ◽  
Lotta Turunen ◽  
Kari Rissanen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Ion Mobility ◽  
Ion Mobility Mass Spectrometry ◽  
Structural Rearrangements ◽  
Large N ◽  
Mass Spectrometry Study

Ion-mobility mass spectrometry and DFT calculations reveal the surprisingly solvent-dependent formation of large pentameric [N⋯I+⋯N] halogen-bonded capsules.

Chiral differentiation of d- and l-isoleucine using permethylated β-cyclodextrin: infrared multiple photon dissociation spectroscopy, ion-mobility mass spectrometry, and DFT calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30428-30436 ◽  
Author(s):  
Sung-Sik Lee ◽  
Jae-ung Lee ◽  
Ju Hyeon Oh ◽  
Soojin Park ◽  
Yin Hong ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Ion Mobility ◽  
Ion Mobility Mass Spectrometry ◽  
Irmpd Spectroscopy ◽  
Infrared Multiple Photon Dissociation ◽  
Covalent Complex

d-/l-Isoleucine chirality could be differentiated using IRMPD spectroscopy, ion-mobility mass spectrometry, and DFT calculations for the permethylated β-cyclodextrin non-covalent complex.

Unveiling Anion-Induced Folding in Tripodal Imidazolium Receptors by Ion-mobility Mass Spectrometry

2021 ◽  
Author(s):  
Cristian Vicent ◽  
Belen Altava ◽  
Jorge Escorihuela ◽  
Santiago V. Luis ◽  
Adriana Valls Ten
Keyword(s):  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Electrospray Ionization ◽  
Ion Mobility ◽  
Ion Mobility Mass Spectrometry ◽  
Induced Folding

The anion-induced folding of tripodal imidazolium receptors has been investigated by NMR spectroscopy, Electrospray Ionization Ion mobility mass spectrometry and DFT calculations. Such folding can be reversibly switched by anion...

scholarly journals Catenane Structures of Homoleptic Thioglycolic Acid-Protected Gold Nanoclusters Evidenced by Ion Mobility-Mass Spectrometry and DFT Calculations

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 457 ◽  
Author(s):  
Clothilde Comby-Zerbino ◽  
Martina Perić ◽  
Franck Bertorelle ◽  
Fabien Chirot ◽  
Philippe Dugourd ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Ion Mobility ◽  
Density Functional ◽  
Thioglycolic Acid ◽  
Collision Cross Section ◽  
Gold Nanoclusters ◽  
Ion Mobility Mass Spectrometry ◽  
Metal Nanoclusters ◽  
Geometrical Structures

Thiolate-protected metal nanoclusters have highly size- and structure-dependent physicochemical properties and are a promising class of nanomaterials. As a consequence, for the rationalization of their synthesis and for the design of new clusters with tailored properties, a precise characterization of their composition and structure at the atomic level is required. We report a combined ion mobility-mass spectrometry approach with density functional theory (DFT) calculations for determination of the structural and optical properties of ultra-small gold nanoclusters protected by thioglycolic acid (TGA) as ligand molecules, Au10(TGA)10. Collision cross-section (CCS) measurements are reported for two charge states. DFT optimized geometrical structures are used to compute CCSs. The comparison of the experimentally- and theoretically-determined CCSs allows concluding that such nanoclusters have catenane structures.

Rapid Diagnosis of Parkinson’s Disease from Sebum using Paper Spray Ionisation Ion Mobility Mass Spectrometry

2020 ◽  
Author(s):  
Depanjan Sarkar ◽  
Drupad Trivedi ◽  
Eleanor Sinclair ◽  
Sze Hway Lim ◽  
Caitlin Walton-Doyle ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Parkinson’S Disease ◽  
Parkinson's Disease ◽  
Ion Mobility ◽  
Neurodegenerative Disorder ◽  
Treatment Options ◽  
Ion Mobility Mass Spectrometry ◽  
Paper Spray ◽  
Molecular Features ◽  
Validation Set

Parkinson’s disease (PD) is the second most common neurodegenerative disorder for which identification of robust biomarkers to complement clinical PD diagnosis would accelerate treatment options and help to stratify disease progression. Here we demonstrate the use of paper spray ionisation coupled with ion mobility mass spectrometry (PSI IM-MS) to determine diagnostic molecular features of PD in sebum. PSI IM-MS was performed directly from skin swabs, collected from 34 people with PD and 30 matched control subjects as a training set and a further 91 samples from 5 different collection sites as a validation set. PSI IM-MS elucidates ~ 4200 features from each individual and we report two classes of lipids (namely phosphatidylcholine and cardiolipin) that differ significantly in the sebum of people with PD. Putative metabolite annotations are obtained using tandem mass spectrometry experiments combined with accurate mass measurements. Sample preparation and PSI IM-MS analysis and diagnosis can be performed ~5 minutes per sample offering a new route to for rapid and inexpensive confirmatory diagnosis of this disease.

Sign in / Sign up

Export Citation Format

Share Document