Geometric Analysis of Shapes in Ion Mobility–Mass Spectrometry

2022 ◽  
Author(s):  
Jean R. N. Haler ◽  
Eric Béchet ◽  
Christopher Kune ◽  
Johann Far ◽  
Edwin De Pauw
Keyword(s):  
Mass Spectrometry ◽  
Ion Mobility ◽  
Geometric Analysis ◽  
Ion Mobility Mass Spectrometry

scholarly journals Geometric Analysis of Shapes in Ion Mobility-Mass Spectrometry

2019 ◽  
Author(s):  
Jean Haler ◽  
Eric Béchet ◽  
Johann Far ◽  
Edwin De Pauw
Keyword(s):  
Mass Spectrometry ◽  
Computational Chemistry ◽  
Ion Mobility ◽  
Computer Aided Design ◽  
Collision Cross Section ◽  
Geometric Analysis ◽  
Three Dimensional ◽  
Apparent Volume ◽  
Ion Mobility Mass Spectrometry ◽  
Gas Interactions

<div><div><div><p>Experimental ion mobility-mass spectrometry (IM-MS) results are often correlated to three-dimensional structures owing to theoretical chemistry calculations. The bottleneck of this approach is the need for accurate values, both experimentally and theoretically predicted. Here, we analyze experimental and theoretical collision cross-section (CCS) evolutions instead of interpreting absolute CCS values. Experimentally, the CCS trends of synthetic homopolymers are analyzed as a function of increasing degrees of polymerization (DP) for different charge states. Then, shape evolutions of modeled shape deformations yield theoretical CCS trends, calculated using new software called MoShade (projected area calculations). The shapes are modeled using computer-aided design software where we considered only geometric factors: no atoms, chemical potentials or interactions are taken into consideration to make the method orthogonal to classical methods for 3D shape assessments using time-consuming computational chemistry. We are able to correlate modeled shape evolutions to experimentally-obtained polymer CCS trends. We thus modeled the apparent volume or envelope of their ion-drift gas interactions as sampled by IM-MS. Moreover, the CCS of convex shapes could be directly related to their surface area. The relation seems to hold even for concave shapes which could be correlated to geometry-optimized structures of ions obtained by conventional computational chemistry methods. Modeling beads-on-a-string shape evolutions allows extracting precise dimension relations between two homopolymers, without modeling any chemical interactions.</p></div></div></div>

scholarly journals Geometric Analysis of Shapes in Ion Mobility-Mass Spectrometry

2019 ◽  
Author(s):  
Jean Haler ◽  
Eric Béchet ◽  
Johann Far ◽  
Edwin De Pauw
Keyword(s):  
Mass Spectrometry ◽  
Computational Chemistry ◽  
Ion Mobility ◽  
Computer Aided Design ◽  
Collision Cross Section ◽  
Geometric Analysis ◽  
Three Dimensional ◽  
Apparent Volume ◽  
Ion Mobility Mass Spectrometry ◽  
Gas Interactions

<div><div><div><p>Experimental ion mobility-mass spectrometry (IM-MS) results are often correlated to three-dimensional structures owing to theoretical chemistry calculations. The bottleneck of this approach is the need for accurate values, both experimentally and theoretically predicted. Here, we analyze experimental and theoretical collision cross-section (CCS) evolutions instead of interpreting absolute CCS values. Experimentally, the CCS trends of synthetic homopolymers are analyzed as a function of increasing degrees of polymerization (DP) for different charge states. Then, shape evolutions of modeled shape deformations yield theoretical CCS trends, calculated using new software called MoShade (projected area calculations). The shapes are modeled using computer-aided design software where we considered only geometric factors: no atoms, chemical potentials or interactions are taken into consideration to make the method orthogonal to classical methods for 3D shape assessments using time-consuming computational chemistry. We are able to correlate modeled shape evolutions to experimentally-obtained polymer CCS trends. We thus modeled the apparent volume or envelope of their ion-drift gas interactions as sampled by IM-MS. Moreover, the CCS of convex shapes could be directly related to their surface area. The relation seems to hold even for concave shapes which could be correlated to geometry-optimized structures of ions obtained by conventional computational chemistry methods. Modeling beads-on-a-string shape evolutions allows extracting precise dimension relations between two homopolymers, without modeling any chemical interactions.</p></div></div></div>

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.

P‐97: Separation of Isomeric OLED Materials Using Ion Mobility‐Mass Spectrometry (IM‐MS)

2021 ◽  
Vol 52 (1) ◽  
pp. 1444-1447
Author(s):  
Hirotaka Shioji ◽  
Azusa Uematsu ◽  
Motoshi Onoda ◽  
Keiko Matsuda ◽  
Keisuke Sawada ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ion Mobility ◽  
Ion Mobility Mass Spectrometry

Exploring structural signatures of the lanthipeptide prochlorosin 2.8 using tandem mass spectrometry and trapped ion mobility-mass spectrometry

2021 ◽  
Author(s):  
Kevin Jeanne Dit Fouque ◽  
Julian D. Hegemann ◽  
Miguel Santos-Fernandez ◽  
Tung T. Le ◽  
Mario Gomez-Hernandez ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Ion Mobility ◽  
Ion Mobility Mass Spectrometry ◽  
Tandem Mass ◽  
Trapped Ion

scholarly journals Ion Mobility–Mass Spectrometry for Bioanalysis

Separations ◽  
2021 ◽  
Vol 8 (3) ◽  
pp. 33
Author(s):  
Xavier Garcia ◽  
Maria del Mar Sabaté ◽  
Jorge Aubets ◽  
Josep Maria Jansat ◽  
Sonia Sentellas
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Biological Samples ◽  
Ion Mobility Mass Spectrometry ◽  
Exogenous Compounds ◽  
Analytical Separation

This paper aims to cover the main strategies based on ion mobility spectrometry (IMS) for the analysis of biological samples. The determination of endogenous and exogenous compounds in such samples is important for the understanding of the health status of individuals. For this reason, the development of new approaches that can be complementary to the ones already established (mainly based on liquid chromatography coupled to mass spectrometry) is welcomed. In this regard, ion mobility spectrometry has appeared in the analytical scenario as a powerful technique for the separation and characterization of compounds based on their mobility. IMS has been used in several areas taking advantage of its orthogonality with other analytical separation techniques, such as liquid chromatography, gas chromatography, capillary electrophoresis, or supercritical fluid chromatography. Bioanalysis is not one of the areas where IMS has been more extensively applied. However, over the last years, the interest in using this approach for the analysis of biological samples has clearly increased. This paper introduces the reader to the principles controlling the separation in IMS and reviews recent applications using this technique in the field of bioanalysis.

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