Reference : Effectiveness and limitations of computational chemistry and mass spectrometry in the...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/226897
Effectiveness and limitations of computational chemistry and mass spectrometry in the rational design of target‐specific shift reagents for ion mobility spectrometry
English
Kune, Christopher* mailto [Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.) >]
Haler, Jean* mailto [Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.) >]
Far, Johann mailto [Université de Liège - ULiège > Département de chimie (sciences) > Center for Analytical Research and Technology (CART) >]
De Pauw, Edwin mailto [Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.) >]
* These authors have contributed equally to this work.
2-Aug-2018
Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry
John Wiley & Sons
Yes (verified by ORBi)
International
1439-4235
1439-7641
United Kingdom
[en] Computational Chemistry ; Shift reagent design ; Ion mobility ; Mass spectrometry
[en] Ion mobility spectrometry (IMS) is a gas‐phase separation technique based on ion mobility differences in an electric field. It is largely used for the detection of specific ions such as small molecule explosives. IMS detection system includes the use of e.g. a Faraday plate or mass spectrometry (MS). The presence of interfering ion signals in standalone IMS may lead to the detection of false positives or negatives due to e.g. lacking resolving power. In this case, selective mobility shifts obtained using shift reagents (SR), i.e. ligands complexing a specific target, can bring help. The effectiveness of an SR strategy relies on the SR‐target ion selectivity. The crucial step lies in the SR design. The aim of this paper is to present an efficient interplay of experimental ion mobility mass spectrometry (IMMS) and predictive computational chemistry using various levels of computational efforts for rationally designing target‐specific SR. Mass spectrometry is used to evaluate the efficiency of the SR selectivity with identification and semi‐quantification of free and complexed ions. Minimal computational efforts allow the design of the SR, predict the SR‐target ion relative stabilities, and prediction of ion mobility shifts. We demonstrate our approach using crown ethers and β‐cyclodextrin to selectively shift interfering perchlorate, amino acids and diaminonaphthalene isomers. We also release the software ParsIMoS for straightforward use of ion mobility calculator IMoS.
Molecular Systems - MolSys
Fonds pour la formation à la Recherche dans l'Industrie et dans l'Agriculture (Communauté française de Belgique) - FRIA
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/226897
10.1002/cphc.201800555
https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800555
https://github.com/JeanRNH/ParsIMoS

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